SCS-C002636
7β,29-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
4.06
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:
C[C@@]1(CO)C[C@@H](O)[C@]2(C)CC[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:
HFGFIRVGLTVCJV-JSSCJGPGSA-N
InChI:
InChI=1S/C30H50O5/c1-25(16-31)14-19-18-7-8-20-27(3)10-9-22(33)28(4,17-32)21(27)13-23(34)30(20,6)29(18,5)12-11-26(19,2)24(35)15-25/h7,19-24,31-35H,8-17H2,1-6H3/t19-,20+,21+,22-,23-,24+,25-,26+,27+,28+,29+,30-/m0/s1
Calculated Properties
ALogP:
4.055 lipophilicity
TPSA:
101.15 Ų polar surface area
H-Bond Donors:
5
H-Bond Acceptors:
5
Rotatable Bonds:
2
Ring Count:
5
(0 aromatic)
Chiral Centers:
12
Fsp³:
0.9333 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002636
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.