SCS-C007829
sanyagunin H
Pathway: Terpenoids
Superclass: 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
Hexabranchus sanguineus
(NA)
Kingdom
Metazoa
Phylum
Mollusca
Class
Gastropoda
Order
Nudibranchia
Family
Hexabranchidae
Genus
Hexabranchus
Species
Hexabranchus sanguineus
South China Sea
DOI:
10.1002/chem.202203858
· Chemistry – A European Journal
Drug-likeness (Lipinski Ro5)
Molecular Weight
276.4 Da
Threshold ≤ 500
ALogP
4.37
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C17H24O3
Molecular Weight:
276.3760 Da
SMILES:
CC(=O)O[C@H]1C[C@H]2C(C)(C)CCC[C@]2(C)c2occc21
InChIKey:
SKSPBALQEXPKPO-ZQIUZPCESA-N
InChI:
InChI=1S/C17H24O3/c1-11(18)20-13-10-14-16(2,3)7-5-8-17(14,4)15-12(13)6-9-19-15/h6,9,13-14H,5,7-8,10H2,1-4H3/t13-,14-,17-/m0/s1
Calculated Properties
ALogP:
4.372 lipophilicity
TPSA:
39.44 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
3
Rotatable Bonds:
1
Ring Count:
3
(1 aromatic)
Chiral Centers:
3
Fsp³:
0.7059 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007829
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.