SCS-C002471
11-acetoxy-3β,6α-dihydroxy-9,11-seco-5α-cholest-7-ene-9-one
Pathway: Terpenoids
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
Subergorgia suberosa
(gorgonian)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Subergorgiidae
Genus
Subergorgia
Species
Subergorgia suberosa
Beihai
· -15~-20m
Academic Journal of Second Military Medical University, 2015, 36(6), 655-660.
Drug-likeness (Lipinski Ro5)
Molecular Weight
572.9 Da
Threshold ≤ 500
ALogP
7.67
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
2 violations (MW, ALogP) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C36H60O5
Molecular Weight:
572.8710 Da
SMILES:
CC(=O)OC[C@@]1(C)C(=O)[C@]2(C(C)=C[C@@H]1[C@]1(C[C@@H](C)CCCC(C)C)CCC[C@@H]1C)[C@@H](O)CC[C@H]1C[C@H](O)CC[C@@]12C
InChIKey:
CZZCNAIQXYJNOO-KENJGXIDSA-N
InChI:
InChI=1S/C36H60O5/c1-23(2)11-9-12-24(3)21-35(17-10-13-25(35)4)30-19-26(5)36(32(40)33(30,7)22-41-27(6)37)31(39)15-14-28-20-29(38)16-18-34(28,36)8/h19,23-25,28-31,38-39H,9-18,20-22H2,1-8H3/t24-,25-,28-,29+,30-,31-,33+,34-,35-,36-/m0/s1
Calculated Properties
ALogP:
7.668 lipophilicity
TPSA:
83.83 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
5
Rotatable Bonds:
9
Ring Count:
4
(0 aromatic)
Chiral Centers:
10
Fsp³:
0.8889 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002471
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
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 |
|---|---|---|---|---|
| Antitumor | — | A549, MG63 | No activity | — |