SCS-C000801
agallochaol B
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Pimarane and Isopimarane diterpenoids
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
Excoecaria agallocha
(mangrove plant)
Kingdom
Viridiplantae
Phylum
Streptophyta
Class
Magnoliopsida
Order
Malpighiales
Family
Euphorbiaceae
Genus
Excoecaria
Species
Excoecaria agallocha
Guangxi coast
DOI:
10.1002/hlca.200490270
· Helvetica Chimica Acta
Drug-likeness (Lipinski Ro5)
Molecular Weight
352.5 Da
Threshold ≤ 500
ALogP
1.57
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C20H32O5
Molecular Weight:
352.4710 Da
SMILES:
CC1(C)[C@H]2CCC3=C(C(=O)C[C@@](C)([C@@H](O)CO)[C@H]3O)[C@]2(C)CC[C@@H]1O
InChIKey:
VWPFQVSGRWAREJ-RHRKJHDUSA-N
InChI:
InChI=1S/C20H32O5/c1-18(2)13-6-5-11-16(19(13,3)8-7-14(18)23)12(22)9-20(4,17(11)25)15(24)10-21/h13-15,17,21,23-25H,5-10H2,1-4H3/t13-,14+,15+,17+,19-,20+/m1/s1
Calculated Properties
ALogP:
1.573 lipophilicity
TPSA:
97.99 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
5
Rotatable Bonds:
2
Ring Count:
3
(0 aromatic)
Chiral Centers:
6
Fsp³:
0.8500 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000801
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Pimarane and Isopimarane diterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.