SCS-C005202
24(R),28-epoxyergost-5-en-3β-ol
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
Anthopleura anjunae
(NA)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Actiniaria
Family
Actiniidae
Genus
Anthopleura
Species
Anthopleura anjunae
Shanwei
DOI:
10.1016/j.steroids.2014.06.013
· Steroids
Drug-likeness (Lipinski Ro5)
Molecular Weight
414.7 Da
Threshold ≤ 500
ALogP
6.77
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C28H46O2
Molecular Weight:
414.6740 Da
SMILES:
CC(C)[C@]1(CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)CO1
InChIKey:
IJWJUZNRYAPRKH-IAGOMVBCSA-N
InChI:
InChI=1S/C28H46O2/c1-18(2)28(17-30-28)15-10-19(3)23-8-9-24-22-7-6-20-16-21(29)11-13-26(20,4)25(22)12-14-27(23,24)5/h6,18-19,21-25,29H,7-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-,28+/m1/s1
Calculated Properties
ALogP:
6.768 lipophilicity
TPSA:
32.76 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
2
Rotatable Bonds:
5
Ring Count:
5
(0 aromatic)
Chiral Centers:
9
Fsp³:
0.9286 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005202
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.