SCS-C002868
tagalsin B
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Erythroxylane diterpenoids
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
Ceriops tagal
(NA)
Kingdom
Viridiplantae
Phylum
Streptophyta
Class
Magnoliopsida
Order
Malpighiales
Family
Rhizophoraceae
Genus
Ceriops
Species
Ceriops tagal
Hainan Island
DOI:
10.1016/j.phytochem.2005.04.018
· Phytochemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
316.4 Da
Threshold ≤ 500
ALogP
4.20
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C20H28O3
Molecular Weight:
316.4410 Da
SMILES:
C=C[C@@]1(C)CC[C@@]2(C)[C@@H](CC[C@@]3(C)[C@@H]2C=C(O)C(=O)[C@]32CO2)C1
InChIKey:
XJFGTYYCVFPPMQ-RDCAMWFPSA-N
InChI:
InChI=1S/C20H28O3/c1-5-17(2)8-9-18(3)13(11-17)6-7-19(4)15(18)10-14(21)16(22)20(19)12-23-20/h5,10,13,15,21H,1,6-9,11-12H2,2-4H3/t13-,15+,17-,18-,19-,20+/m0/s1
Calculated Properties
ALogP:
4.195 lipophilicity
TPSA:
49.83 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
3
Rotatable Bonds:
1
Ring Count:
4
(0 aromatic)
Chiral Centers:
6
Fsp³:
0.7500 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002868
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Erythroxylane diterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.