SCS-C003134
suberoretisteroid C
Pathway: Terpenoids
Superclass: Steroids
Class: Cholestane steroids
Chemical Structure
Loading 3D structure...
3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Annella reticulata
(NA)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Subergorgiidae
Genus
Annella
Species
Annella reticulata
Hainan Island
DOI:
10.1002/hlca.200490299
· Helvetica Chimica Acta
Drug-likeness (Lipinski Ro5)
Molecular Weight
530.7 Da
Threshold ≤ 500
ALogP
5.08
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
7
Threshold ≤ 10
2 violations (MW, ALogP) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C31H46O7
Molecular Weight:
530.7020 Da
SMILES:
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]5O[C@@]6(C(C)(C)O)C[C@@H](OC(C)=O)[C@](C)(O6)[C@@H]5[C@@]4(C)CC[C@@H]32)C1
InChIKey:
LNXLZWZCLFUMSD-CDVGMKTNSA-N
InChI:
InChI=1S/C31H46O7/c1-17(32)35-20-10-12-28(5)19(14-20)8-9-21-22(28)11-13-29(6)23(21)15-24-26(29)30(7)25(36-18(2)33)16-31(37-24,38-30)27(3,4)34/h8,20-26,34H,9-16H2,1-7H3/t20-,21+,22-,23-,24-,25+,26-,28-,29-,30-,31-/m0/s1
Calculated Properties
ALogP:
5.084 lipophilicity
TPSA:
91.29 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
7
Rotatable Bonds:
3
Ring Count:
6
(0 aromatic)
Chiral Centers:
11
Fsp³:
0.8710 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003134
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Steroids
NPClassifier Class:
Cholestane steroids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.