SCS-C007165
16alpha-hydroxy-13,28-epoxyoleanan-3-one
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
Aegiceras corniculatum
(NA)
Kingdom
Viridiplantae
Phylum
Streptophyta
Class
Magnoliopsida
Order
Ericales
Family
Primulaceae
Genus
Aegiceras
Species
Aegiceras corniculatum
South China Sea
DOI:
10.1016/j.fitote.2004.10.017
· Fitoterapia
Drug-likeness (Lipinski Ro5)
Molecular Weight
456.7 Da
Threshold ≤ 500
ALogP
6.56
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C30H48O3
Molecular Weight:
456.7110 Da
SMILES:
CC1(C)CC[C@]23CO[C@@]4(CCC5[C@@]6(C)CCC(=O)C(C)(C)C6CC[C@@]5(C)[C@]4(C)C[C@H]2O)C3C1
InChIKey:
UBGZCDYIDIHHLQ-NHADPMDKSA-N
InChI:
InChI=1S/C30H48O3/c1-24(2)14-15-29-18-33-30(21(29)16-24)13-9-20-26(5)11-10-22(31)25(3,4)19(26)8-12-27(20,6)28(30,7)17-23(29)32/h19-21,23,32H,8-18H2,1-7H3/t19?,20?,21?,23-,26+,27-,28+,29-,30+/m1/s1
Calculated Properties
ALogP:
6.561 lipophilicity
TPSA:
46.53 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
3
Rotatable Bonds:
0
Ring Count:
6
(0 aromatic)
Chiral Centers:
9
Fsp³:
0.9667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007165
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.