SCS-C003388
subergorgol J
Pathway: Terpenoids
Superclass: Steroids
Class: Stigmastane 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 suberosa
(gorgonian)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Subergorgiidae
Genus
Subergorgia
Species
Subergorgia suberosa
Sanya Meishan
DOI:
10.1016/j.steroids.2013.05.009
· Steroids
Drug-likeness (Lipinski Ro5)
Molecular Weight
460.7 Da
Threshold ≤ 500
ALogP
5.46
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C29H48O4
Molecular Weight:
460.6990 Da
SMILES:
C/C=C(/CC[C@@H](C)[C@H]1CC[C@@H](C2=C[C@H](O)[C@H]3C[C@@H](O)CC[C@]3(C)C2=O)[C@]1(C)CCO)C(C)C
InChIKey:
QVAXGTRTQKLUKB-UAGGKMNSSA-N
InChI:
InChI=1S/C29H48O4/c1-7-20(18(2)3)9-8-19(4)23-10-11-24(28(23,5)14-15-30)22-17-26(32)25-16-21(31)12-13-29(25,6)27(22)33/h7,17-19,21,23-26,30-32H,8-16H2,1-6H3/b20-7-/t19-,21+,23-,24+,25-,26+,28-,29+/m1/s1
Calculated Properties
ALogP:
5.457 lipophilicity
TPSA:
77.76 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
4
Rotatable Bonds:
8
Ring Count:
3
(0 aromatic)
Chiral Centers:
8
Fsp³:
0.8276 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003388
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Steroids
NPClassifier Class:
Stigmastane steroids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.