SCS-C007535
pregna-1,4-diene-3,20-dione
Pathway: Terpenoids
Superclass: Steroids
Class: Pregnane steroids
Chemical Structure
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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Iciligorgia sp.
(gorgonian coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Alcyoniidae
Genus
Iciligorgia
Species
Iciligorgia sp.
South China Sea
DOI:
10.1002/cbdv.202000266
· Chemistry & Biodiversity
Drug-likeness (Lipinski Ro5)
Molecular Weight
312.5 Da
Threshold ≤ 500
ALogP
4.50
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C21H28O2
Molecular Weight:
312.4530 Da
SMILES:
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
InChIKey:
QIEPWCSVQYUPIY-LEKSSAKUSA-N
InChI:
InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h8,10,12,16-19H,4-7,9,11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1
Calculated Properties
ALogP:
4.500 lipophilicity
TPSA:
34.14 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
2
Rotatable Bonds:
1
Ring Count:
4
(0 aromatic)
Chiral Centers:
6
Fsp³:
0.7143 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007535
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Steroids
NPClassifier Class:
Pregnane steroids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
Activity values are displayed only when a quantitative or clearly reported result is available.
Tested organisms, cell lines and molecular targets are shown under Target / model.
| Activity | Assay | Target / model | Result | Reference |
|---|---|---|---|---|
| Bone metabolism / Osteoclast | inhibitory | osteoclast differentiation | — Structured numeric value is not available in this record; see the primary reference. | 10.1002/cbdv.202000266 Chemistry & Biodiversity |