SCS-C005430
subergorgol S
Pathway: Terpenoids
Superclass: Steroids
Class: 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 suberosa
(gorgonian)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Subergorgiidae
Genus
Subergorgia
Species
Subergorgia suberosa
Yaozhou Island
DOI:
10.1016/j.steroids.2015.03.004
· Steroids
Drug-likeness (Lipinski Ro5)
Molecular Weight
462.7 Da
Threshold ≤ 500
ALogP
4.04
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C28H46O5
Molecular Weight:
462.6710 Da
SMILES:
C=C(C[C@H](O)[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:
LQLVKZWXCXBVQT-JNPUIUKISA-N
InChI:
InChI=1S/C28H46O5/c1-16(2)17(3)13-24(31)18(4)21-7-8-22(27(21,5)11-12-29)20-15-25(32)23-14-19(30)9-10-28(23,6)26(20)33/h15-16,18-19,21-25,29-32H,3,7-14H2,1-2,4-6H3/t18-,19-,21+,22-,23+,24-,25-,27+,28-/m0/s1
Calculated Properties
ALogP:
4.038 lipophilicity
TPSA:
97.99 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
5
Rotatable Bonds:
8
Ring Count:
3
(0 aromatic)
Chiral Centers:
9
Fsp³:
0.8214 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005430
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Steroids
NPClassifier Class:
Ergostane steroids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.