SCS-C003964
subergosterone B
Pathway: Terpenoids
Superclass: Steroids
Class: Cholestane steroids | Ergostane 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
Subergorgia rubra
(NA)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Subergorgiidae
Genus
Subergorgia
Species
Subergorgia rubra
Xisha Islands
DOI:
10.1002/cbdv.201400217
· Chemistry & Biodiversity
Drug-likeness (Lipinski Ro5)
Molecular Weight
412.7 Da
Threshold ≤ 500
ALogP
6.73
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C28H44O2
Molecular Weight:
412.6580 Da
SMILES:
C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@@]3(O)CC[C@]12C)C(C)C
InChIKey:
JECLCUZUUNIURF-KSTYDHONSA-N
InChI:
InChI=1S/C28H44O2/c1-18(2)19(3)7-8-20(4)23-11-12-24-25-10-9-21-17-22(29)13-14-27(21,6)28(25,30)16-15-26(23,24)5/h13-14,18,20-21,23-25,30H,3,7-12,15-17H2,1-2,4-6H3/t20-,21+,23-,24+,25+,26-,27+,28-/m1/s1
Calculated Properties
ALogP:
6.734 lipophilicity
TPSA:
37.30 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
2
Rotatable Bonds:
5
Ring Count:
4
(0 aromatic)
Chiral Centers:
8
Fsp³:
0.8214 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003964
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Steroids
NPClassifier Class:
Cholestane steroids
Ergostane steroids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.