SCS-C005206
24(R),28-epoxyergost-3-acetyl-3β,5α,6α-triol
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
490.7 Da
Threshold ≤ 500
ALogP
5.50
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C30H50O5
Molecular Weight:
490.7250 Da
SMILES:
CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)CC[C@@]5(C(C)C)CO5)CC[C@H]4[C@@H]3C[C@H](O)[C@@]2(O)C1
InChIKey:
TXDIBZZAMJUSFD-GJLXHBNPSA-N
InChI:
InChI=1S/C30H50O5/c1-18(2)29(17-34-29)14-9-19(3)23-7-8-24-22-15-26(32)30(33)16-21(35-20(4)31)10-13-28(30,6)25(22)11-12-27(23,24)5/h18-19,21-26,32-33H,7-17H2,1-6H3/t19-,21+,22+,23-,24+,25+,26+,27-,28-,29+,30+/m1/s1
Calculated Properties
ALogP:
5.504 lipophilicity
TPSA:
79.29 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
5
Rotatable Bonds:
6
Ring Count:
5
(0 aromatic)
Chiral Centers:
11
Fsp³:
0.9667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005206
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.