SCS-C002487
5α,8α-epidioxyergosta-6-en-3β-ol
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
Echinogorgia flora
(gorgonian coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Plexauridae
Genus
Echinogorgia
Species
Echinogorgia flora
Weizhou Island
Marine Drugs, 2013, 32(4), 23-28. DOI: 10.13400/j.cnki.cjmd.2013.04.006.
Drug-likeness (Lipinski Ro5)
Molecular Weight
428.7 Da
Threshold ≤ 500
ALogP
6.62
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:
CC(C)C(C)CCC(C)C1CCC2C34C=CC5(CC(O)CCC5(C)C3=CCC12C)OO4
InChIKey:
DTHHHJHARPIYBK-UHFFFAOYSA-N
InChI:
InChI=1S/C28H44O3/c1-18(2)19(3)7-8-20(4)22-9-10-23-25(22,5)13-12-24-26(6)14-11-21(29)17-27(26)15-16-28(23,24)31-30-27/h12,15-16,18-23,29H,7-11,13-14,17H2,1-6H3
Calculated Properties
ALogP:
6.618 lipophilicity
TPSA:
38.69 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
3
Rotatable Bonds:
5
Ring Count:
6
(0 aromatic)
Chiral Centers:
9
Fsp³:
0.8571 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002487
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.