SCS-C004605
coelodiol
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Labdane 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
Hexabranchus sanguineus
(NA)
Kingdom
Metazoa
Phylum
Mollusca
Class
Gastropoda
Order
Nudibranchia
Family
Hexabranchidae
Genus
Hexabranchus
Species
Hexabranchus sanguineus
South China Sea
DOI:
10.1016/j.tetlet.2006.01.109
· Tetrahedron Letters
Drug-likeness (Lipinski Ro5)
Molecular Weight
350.5 Da
Threshold ≤ 500
ALogP
3.32
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C21H34O4
Molecular Weight:
350.4990 Da
SMILES:
C=C1CC[C@H]2[C@@](C)(CC[C@H]3C(C)(C)C[C@H](O)[C@H](O)[C@@]32C)[C@@H]1C(=O)OC
InChIKey:
YBBAGDMLYAQRDJ-NAHVNDSFSA-N
InChI:
InChI=1S/C21H34O4/c1-12-7-8-15-20(4,16(12)18(24)25-6)10-9-14-19(2,3)11-13(22)17(23)21(14,15)5/h13-17,22-23H,1,7-11H2,2-6H3/t13-,14-,15-,16-,17-,20+,21-/m0/s1
Calculated Properties
ALogP:
3.316 lipophilicity
TPSA:
66.76 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
4
Rotatable Bonds:
1
Ring Count:
3
(0 aromatic)
Chiral Centers:
7
Fsp³:
0.8571 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004605
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Labdane diterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.