SCS-C003874
5,6α-epoxy-petrosterol
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
Ianthella sp.
(NA)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Verongiida
Family
Ianthellidae
Genus
Ianthella
Species
NA
Nanyi Island
DOI:
10.1016/j.bmcl.2009.06.097
· Bioorganic & Medicinal Chemistry Letters
Drug-likeness (Lipinski Ro5)
Molecular Weight
428.7 Da
Threshold ≤ 500
ALogP
6.85
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C29H48O2
Molecular Weight:
428.7010 Da
SMILES:
C[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C)[C@@H]1C[C@H]1C
InChIKey:
QPZGFCIOPOCRRK-JCNUMBOPSA-N
InChI:
InChI=1S/C29H48O2/c1-17(21-14-19(21)3)6-7-18(2)23-8-9-24-22-15-26-29(31-26)16-20(30)10-13-28(29,5)25(22)11-12-27(23,24)4/h17-26,30H,6-16H2,1-5H3/t17-,18-,19-,20+,21+,22+,23-,24+,25+,26+,27-,28-,29+/m1/s1
Calculated Properties
ALogP:
6.846 lipophilicity
TPSA:
32.76 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
2
Rotatable Bonds:
5
Ring Count:
6
(0 aromatic)
Chiral Centers:
13
Fsp³:
1.0000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003874
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.