SCS-C002640
7β,15α-dihydroxysoyasapogenol B
Pathway: Terpenoids
Superclass: Triterpenoids
Class: Oleanane triterpenoids
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
Neopestalotiopsis clavispora
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Amphisphaeriales
Family
Sporocadaceae
Genus
Neopestalotiopsis
Species
Neopestalotiopsis clavispora
Dongzhaigang
DOI:
10.1002/hlca.201000404
· Helvetica Chimica Acta
Drug-likeness (Lipinski Ro5)
Molecular Weight
490.7 Da
Threshold ≤ 500
ALogP
4.05
Threshold ≤ 5
H-Bond Donors
5
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C30H50O5
Molecular Weight:
490.7250 Da
SMILES:
CC1(C)C[C@@H](O)[C@]2(C)C[C@H](O)[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5C[C@H](O)[C@]43C)[C@@H]2C1
InChIKey:
JGMQCDPAOXLHEF-CWGDJYOWSA-N
InChI:
InChI=1S/C30H50O5/c1-25(2)13-18-17-8-9-19-26(3)11-10-21(32)28(5,16-31)20(26)12-22(33)30(19,7)29(17,6)24(35)15-27(18,4)23(34)14-25/h8,18-24,31-35H,9-16H2,1-7H3/t18-,19+,20+,21-,22-,23+,24-,26+,27+,28+,29-,30-/m0/s1
Calculated Properties
ALogP:
4.054 lipophilicity
TPSA:
101.15 Ų polar surface area
H-Bond Donors:
5
H-Bond Acceptors:
5
Rotatable Bonds:
1
Ring Count:
5
(0 aromatic)
Chiral Centers:
12
Fsp³:
0.9333 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002640
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Triterpenoids
NPClassifier Class:
Oleanane triterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.