SCS-C003032
tagalsin N
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Erythroxylane diterpenoids | 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
Ceriops tagal
(NA)
Kingdom
Viridiplantae
Phylum
Streptophyta
Class
Magnoliopsida
Order
Malpighiales
Family
Rhizophoraceae
Genus
Ceriops
Species
Ceriops tagal
Hainan Island
DOI:
10.1002/hlca.200890249
· Helvetica Chimica Acta
Drug-likeness (Lipinski Ro5)
Molecular Weight
570.9 Da
Threshold ≤ 500
ALogP
10.90
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
2 violations (MW, ALogP) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C40H58O2
Molecular Weight:
570.9020 Da
SMILES:
C=C[C@@]1(C)CC[C@@]2(C)[C@@H](CC[C@]3(C)C(C)=C4OC(=O)C[C@@]5(C)C=C6CC[C@H]7C(C)(C)CCC[C@]7(C)[C@H]6CC5=C4C[C@H]23)C1
InChIKey:
LLWUOVYJENDSQI-PGPVMIIQSA-N
InChI:
InChI=1S/C40H58O2/c1-10-36(5)18-19-39(8)27(23-36)14-17-38(7)25(2)34-28(20-32(38)39)30-21-29-26(22-37(30,6)24-33(41)42-34)12-13-31-35(3,4)15-11-16-40(29,31)9/h10,22,27,29,31-32H,1,11-21,23-24H2,2-9H3/t27-,29-,31-,32-,36-,37+,38+,39-,40+/m0/s1
Calculated Properties
ALogP:
10.902 lipophilicity
TPSA:
26.30 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
2
Rotatable Bonds:
1
Ring Count:
7
(0 aromatic)
Chiral Centers:
9
Fsp³:
0.7750 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003032
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Erythroxylane diterpenoids
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.