SCS-C000809
3 epi lupeol
Pathway: Terpenoids
Superclass: Triterpenoids
Class: Lupane triterpenoids
Chemical Structure
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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Excoecaria agallocha
(mangrove plant)
Kingdom
Viridiplantae
Phylum
Streptophyta
Class
Magnoliopsida
Order
Malpighiales
Family
Euphorbiaceae
Genus
Excoecaria
Species
Excoecaria agallocha
Guangxi coast
DOI:
10.1248/cpb.54.924
· Chemical and Pharmaceutical Bulletin
Drug-likeness (Lipinski Ro5)
Molecular Weight
426.7 Da
Threshold ≤ 500
ALogP
8.02
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
1
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C30H50O
Molecular Weight:
426.7290 Da
SMILES:
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@@H](O)C(C)(C)C5CC[C@]43C)C12
InChIKey:
MQYXUWHLBZFQQO-RSTDSCOJSA-N
InChI:
InChI=1S/C30H50O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21?,22?,23?,24+,25?,27+,28-,29+,30+/m0/s1
Calculated Properties
ALogP:
8.025 lipophilicity
TPSA:
20.23 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
1
Rotatable Bonds:
1
Ring Count:
5
(0 aromatic)
Chiral Centers:
10
Fsp³:
0.9333 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000809
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Triterpenoids
NPClassifier Class:
Lupane triterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.