SCS-C007823
sanyagunin A
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Bisabolane sesquiterpenoids
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:
10.1002/chem.202203858
· Chemistry – A European Journal
Drug-likeness (Lipinski Ro5)
Molecular Weight
263.4 Da
Threshold ≤ 500
ALogP
5.34
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C16H25NS
Molecular Weight:
263.4500 Da
SMILES:
C=C(CCC=C(C)C)[C@H]1CC[C@](C)(N=C=S)CC1
InChIKey:
CFVALIKRKGTSBS-WKILWMFISA-N
InChI:
InChI=1S/C16H25NS/c1-13(2)6-5-7-14(3)15-8-10-16(4,11-9-15)17-12-18/h6,15H,3,5,7-11H2,1-2,4H3/t15-,16-
Calculated Properties
ALogP:
5.341 lipophilicity
TPSA:
12.36 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
2
Rotatable Bonds:
5
Ring Count:
1
(0 aromatic)
Chiral Centers:
0
Fsp³:
0.6875 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007823
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Bisabolane sesquiterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.