Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

5?-Pregna-1,20-dien-3-one.

ABSTRACT: The title compound, C(21)H(30)O, was isolated from the soft coral Sinularia sp. The mol-ecule contains four alicyclic rings, all trans-fused, among which three six-membered rings are in different distorted chair conformations while a five-membered ring assumes an envelope form.

SUBMITTER: Chen GY

PROVIDER: S-EPMC2979690 | biostudies-literature | 2010 Jan

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

5α-Pregna-1,20-dien-3-one.

Chen Guang-Ying GY Wei Mei-Yan MY Tan Ni N Liu Zhen Z Yang Rui-Yun RY

Acta crystallographica. Section E, Structure reports online 20100113 Pt 2

The title compound, C(21)H(30)O, was isolated from the soft coral Sinularia sp. The mol-ecule contains four alicyclic rings, all trans-fused, among which three six-membered rings are in different distorted chair conformations while a five-membered ring assumes an envelope form. ...[more]

PMID: 21579778

Similar Datasets

24-Methyl-lanosta-7,25-dien-3-one.

Project description:THE TITLE COMPOUND [SYSTEMATIC NAME: 17-(5,6-di-methyl-hept-6-en-2-yl)-4,4,10,13,14-penta-methyl-1,5,6,10,11,12,13,15,16,17-deca-hydro-2H-cyclo-penta-[α]phenanthren-3(4H,9H,14H)-one], C(31)H(50)O, is a triterpenoid which was isolated from Skimmia laureola. The three six-membered rings adopt chair, slightly distorted half-chair and distorted boat conformations, and the five-membered ring is in an envelope conformation. All the rings are trans fused. In the crystal structure, there is a weak C-H⋯O hydrogen bond.

| S-EPMC2983586 | biostudies-literature

3?-Hydroxy-28-norolea-12,17-dien-11-one.

Project description:The title compound, C29H44O2, was formed by treatment of 11-oxooleanolic acid under strong alkaline conditions. The absolute structure of the chiral mol-ecules could not be determined reliably from the diffraction data, but is known from other triterpenes. The asymmetric unit consists of two mol-ecules, 1 and 2. In both mol-ecules, rings A and B show chair conformations. The other rings show mixed forms between envelope and half-chair conformations with atoms in positions 8, 15 and 21 forming the flaps in rings C, D and E, respectively. Rings D and E of mol-ecule 2 are disordered over two orientations, with occupancies of 0.557?(4) and 0.443?(4), which differ in the direction of the flap in ring E. In the crystal, mol-ecules 1, as well as the mol-ecules 2, are linked by O-H?O hydrogen bonds, forming chains parallel to the b axis.

| S-EPMC4158528 | biostudies-literature

(22E,24R)-5α-Ergosta-2,22-dien-6-one.

Project description:In the title mol-ecule, C(28)H(44)O, two six-membered rings have regular chair conformations, while the six-membered ring containing the C=C double bond exhibits a distorted chair conformation. The five-membered ring adopts an envelope conformation. In the crystal, weak inter-molecular C-H⋯O inter-actions link mol-ecules into chains along the b axis. The absolute configuration was assigned to correspond with that of the known chiral centres in a precursor mol-ecule.

| S-EPMC3051496 | biostudies-literature

17?-Hy-droxy-17?-methyl-androsta-1,4-dien-3-one.

Project description:The title compound, C20H28O2, is a steroid with strong anabolic properties. The present solvent-free form crystallizes with two mol-ecules per asymmetric unit. In the crystal, both mol-ecules are involved in the formation of O-H?O hydrogen-bonded chains which extend along the b-axis direction.

| S-EPMC3588272 | biostudies-literature

(E,E)-1,5-Di-2-thienylpenta-1,4-dien-3-one.

Project description:In the title compound, C(13)H(10)OS(2), the dihedral angle between the thio-phene rings is 14.3?(1)°. The mol-ecular structure is stabilized by C-H?? inter-actions between a thio-phene H atom and an adjacent thio-phene ring, and by inter-molecular C-H?O hydrogen bonds.

| S-EPMC2960723 | biostudies-literature

21-Hy-droxy-pregna-1,4-diene-3,20-dione.

Project description:The title compound, C(21)H(28)O(3), is a fungal transformed metabolite of decoxycorticosterone acetate, consisting of four fused rings A, B, C and D. Ring A is nearly planar, with a maximum deviation of 0.010?(3)?Å from the least-squares plane, while the trans-fused rings B and C adopt chair conformations. The five-membered ring D is in an envelope conformation. The orientation of the side chain is stabilized by an intramolecular O-H?O hydrogen bond. In the crystal, adjecent mol-ecules are linked by C-H?O hydrogen bonds into extended zigzag chains along the a axis.

| S-EPMC3213563 | biostudies-literature

4-Tosyl-1-oxa-4-aza-spiro-[4.5]deca-6,9-dien-8-one.

Project description:In the mol-ecule of the title compound, C(15)H(15)NO(4)S, the two six-membered rings are almost parallel to each other [dihedral angle = 1.87?(9)°] and perpendicular to the mean plane through the five-membered ring [dihedral angles of 89.98?(10) and 89.04?(10)°]. The crystal structure is stabilized by inter-molecular C-H?O hydrogen-bonding inter-actions.

| S-EPMC2968445 | biostudies-literature

(1E,4E)-1,5-Bis(2,4,5-trimethoxy-phen-yl)penta-1,4-dien-3-one.

Project description:There are three mol-ecules in the asymmetric unit of the title compound, C(23)H(26)O(7), in which the dihedral angles between two benzene rings are 4.34?(9), 18.11?(8) and 8.54?(8)°. The central penta-1,4-dien-3-one fragment makes dihedral angles of 3.95?(9) and 3.32?(16)° with the two adjacent benzene rings in one mol-ecule, whereas the corresponding pairs of angles in the other two mol-ecules are 10.34?(9)/17.46?(8)° and 7.87?(8)/13.33?(8)°. In the crystal, mol-ecules are linked by inter-molecular C-H?O and C-H?? weak inter-actions into a three-dimensional network. Finally, ?-? inter-actions [centroid?centroid distances = 3.5984?(10) and 3.5545?(10)?Å] are observed.

| S-EPMC2979664 | biostudies-literature

Novel Phosphorylated Penta-1,4-dien-3-one Derivatives: Design, Synthesis, and Biological Activity.

Project description:A series of novel phosphorylated penta-1,4-dien-3-one derivatives were designed and synthesized. The structures of all title compounds were determined by ¹H-NMR, 13C-NMR, 31P-NMR, and high-resolution mass spectrometry (HRMS). Bioassay results showed that several of the title compounds exhibited remarkable antibacterial and antiviral activities. Among these, compound 3g exhibited substantial antibacterial activity against Xanthomonas oryzae pv. Oryzae (Xoo), with a 50% effective concentration (EC50) value of 8.6 μg/mL, which was significantly superior to bismerthiazol (BT) (58.8 µg/mL) and thiodiazole-copper (TC) (78.7 μg/mL). In addition, compound 3h showed remarkable protective activity against tobacco mosaic virus (TMV), with an EC50 value of 104.2 μg/mL, which was superior to that of ningnanmycin (386.2 μg/mL). Furthermore, the microscale thermophoresis and molecular docking experiments on the interaction of compounds 3h and 3j with TMV coat protein (TMV CP) were also investigated. Compounds 3h and 3j bound to TMV CP with dissociation constants of 0.028 and 0.23 μmol/L, which were better than that of ningnanmycin (0.52 μmol/L). These results suggest that novel phosphorylated penta-1,4-dien-3-one derivatives may be considered as an activator for antibacterial and antiviral agents.

| S-EPMC6429309 | biostudies-literature

(1E,4E)-1,5-Bis(thio-phen-3-yl)penta-1,4-dien-3-one.

Project description:The title compound, C(13)H(10)OS(2), exhibits twists between the central C(3)O and ethene residues [O-C-C-C torsion angles = -8.4 (3) and 11.8 (3)°], and between the ethene and adjacent thio-phenyl residues [C-C-C-C torsion angles = -4.2 (3) and 10.5 (3)°]. As a result, the mol-ecule is non-planar, the dihedral angle formed between the terminal thio-phenyl groups being 15.45 (10)°. The presence of C-H⋯O inter-actions involving the bifurcated carbonyl O atom leads to supra-molecular arrays in the ac plane. These are linked into a three-dimensional architecture by C-H⋯π inter-actions involving both thio-phenyl residues.

| S-EPMC3200598 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data