SCS-C005204
24(R),28-epoxyergost-3-one-5α,6α-diol
Pathway: Terpenoids
Superclass: Steroids
Class: Cholestane steroids
Chemical Structure
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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
446.7 Da
Threshold ≤ 500
ALogP
5.14
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C28H46O4
Molecular Weight:
446.6720 Da
SMILES:
CC(C)[C@]1(CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H](O)[C@@]5(O)CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)CO1
InChIKey:
JAYAFRXVQSSHTJ-VFOYVJPBSA-N
InChI:
InChI=1S/C28H46O4/c1-17(2)27(16-32-27)13-8-18(3)21-6-7-22-20-14-24(30)28(31)15-19(29)9-12-26(28,5)23(20)10-11-25(21,22)4/h17-18,20-24,30-31H,6-16H2,1-5H3/t18-,20+,21-,22+,23+,24+,25-,26-,27+,28+/m1/s1
Calculated Properties
ALogP:
5.141 lipophilicity
TPSA:
70.06 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
4
Rotatable Bonds:
5
Ring Count:
5
(0 aromatic)
Chiral Centers:
10
Fsp³:
0.9643 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005204
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.