SCS-C000819
3 hydroxy 30 nor 20 oxo 28 lupanoic acid
Pathway: Terpenoids
Superclass: Triterpenoids
Class: Abeolupane triterpenoids | Lupane 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
Heritiera littoralis
(NA)
Kingdom
Viridiplantae
Phylum
Streptophyta
Class
Magnoliopsida
Order
Malvales
Family
Malvaceae
Genus
Heritiera
Species
Heritiera littoralis
Hainan Island
Tian Y; Wu J; Qi SH; Zhang DJ; Xu LR; Zhang S. Studies on the triterpenoid components of Heritiera littoralis. Chinese Traditional and Herbal Drugs. 2006;37(1):35-36.
Drug-likeness (Lipinski Ro5)
Molecular Weight
0.0 Da
Threshold ≤ 500
ALogP
6.10
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Insufficient data for complete Ro5 evaluation
Chemical Properties
Molecular Formula:
C29H46O4
Molecular Weight:
N/A
SMILES:
CC(=O)[C@]12CC[C@@H](C(=O)O)C1C1CCC3[C@@]4(C)CC[C@H](O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)CC2
InChIKey:
KARARHDXTJHHQN-MBXKEELNSA-N
InChI:
InChI=1S/C29H46O4/c1-17(30)29-14-9-18(24(32)33)23(29)19-7-8-21-26(4)12-11-22(31)25(2,3)20(26)10-13-28(21,6)27(19,5)15-16-29/h18-23,31H,7-16H2,1-6H3,(H,32,33)/t18-,19?,20?,21?,22+,23?,26+,27-,28-,29-/m1/s1
Calculated Properties
ALogP:
6.102 lipophilicity
TPSA:
74.60 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
3
Rotatable Bonds:
2
Ring Count:
5
(0 aromatic)
Chiral Centers:
10
Fsp³:
0.9310 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000819
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Triterpenoids
NPClassifier Class:
Abeolupane triterpenoids
Lupane triterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.