SCS-C005726
nebrosteroid J
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
Litophyton chabrolii
(NA)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Nephtheidae
Genus
Litophyton
Species
Litophyton chabrolii
Xiaoliuqiu Island
DOI:
10.1016/j.steroids.2009.02.004
· Steroids
Drug-likeness (Lipinski Ro5)
Molecular Weight
428.7 Da
Threshold ≤ 500
ALogP
6.32
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C28H44O3
Molecular Weight:
428.6570 Da
SMILES:
COC(=O)[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)/C=C/CC(C)C)CC[C@@H]12
InChIKey:
IIRALSJEOPXXRV-KRWXFDRWSA-N
InChI:
InChI=1S/C28H44O3/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(29)13-16-28(20,26(30)31-5)25(22)14-15-27(23,24)4/h6,8-9,18-19,21-25,29H,7,10-17H2,1-5H3/b8-6+/t19-,21+,22+,23-,24+,25+,27-,28-/m1/s1
Calculated Properties
ALogP:
6.318 lipophilicity
TPSA:
46.53 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
3
Rotatable Bonds:
5
Ring Count:
4
(0 aromatic)
Chiral Centers:
8
Fsp³:
0.8214 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005726
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.