SCS-C000808
3b [(2E,4E) 5 oxodecadienoyloxy] olean 12 ene
Pathway: Terpenoids
Superclass: Triterpenoids
Class: Oleanane triterpenoids
Chemical Structure
![Structure of 3b [(2E,4E) 5 oxodecadienoyloxy] olean 12 ene](/scsmarinenp/static/images/structures/SCS-C000808.png)
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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.54.922
· Chemical and Pharmaceutical Bulletin
Drug-likeness (Lipinski Ro5)
Molecular Weight
590.9 Da
Threshold ≤ 500
ALogP
10.59
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
2 violations (MW, ALogP) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C40H62O3
Molecular Weight:
590.9330 Da
SMILES:
CCCCC(=O)/C=C/C=C/C(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey:
WVDWJJSJUNQPRT-FJTWMISJSA-N
InChI:
InChI=1S/C40H62O3/c1-10-11-14-28(41)15-12-13-16-34(42)43-33-20-21-38(7)31(36(33,4)5)19-22-40(9)32(38)18-17-29-30-27-35(2,3)23-24-37(30,6)25-26-39(29,40)8/h12-13,15-17,30-33H,10-11,14,18-27H2,1-9H3/b15-12+,16-13+/t30-,31-,32+,33-,37+,38-,39+,40+/m0/s1
Calculated Properties
ALogP:
10.591 lipophilicity
TPSA:
43.37 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
3
Rotatable Bonds:
7
Ring Count:
5
(0 aromatic)
Chiral Centers:
8
Fsp³:
0.8000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000808
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.