SCS-C000822
29 hydroxy methyl friedelin
Pathway: Terpenoids
Superclass: Triterpenoids
Class: Friedelane 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
Pharmazie, 2003, 58(5), 363-364. || Journal of Chinese Pharmaceutical Sciences, 2004, 13(3), 214-216. || Chinese Traditional and Herbal Drugs, 2006, 37(1), 35-36. || Doctoral dissertation, 2004. || :, 2004.
Drug-likeness (Lipinski Ro5)
Molecular Weight
442.7 Da
Threshold ≤ 500
ALogP
7.43
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C30H50O2
Molecular Weight:
442.7280 Da
SMILES:
C[C@H]1C(=O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@@]2(C)C3C[C@](C)(CO)CC[C@]3(C)CC[C@]12C
InChIKey:
NAOCHKKFDYTOII-CIRKREJHSA-N
InChI:
InChI=1S/C30H50O2/c1-20-21(32)8-9-22-27(20,4)11-10-23-28(22,5)15-17-30(7)24-18-25(2,19-31)12-13-26(24,3)14-16-29(23,30)6/h20,22-24,31H,8-19H2,1-7H3/t20-,22+,23-,24?,25+,26+,27+,28-,29+,30-/m0/s1
Calculated Properties
ALogP:
7.429 lipophilicity
TPSA:
37.30 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
2
Rotatable Bonds:
1
Ring Count:
5
(0 aromatic)
Chiral Centers:
10
Fsp³:
0.9667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000822
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Triterpenoids
NPClassifier Class:
Friedelane triterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.