SCS-C004107
molestin D
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Asteriscane 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
Sinularia molesta
(NA)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Sinulariidae
Genus
Sinularia
Species
Sinularia molesta
Xisha Islands
DOI:
10.3390/md16120517
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
224.3 Da
Threshold ≤ 500
ALogP
1.84
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:
C13H20O3
Molecular Weight:
224.3000 Da
SMILES:
CO[C@@]12CC[C@](C)(O)C1=CC(=O)CC[C@@H]2C
InChIKey:
GVVSYYJXBAPSFU-TVYUQYBPSA-N
InChI:
InChI=1S/C13H20O3/c1-9-4-5-10(14)8-11-12(2,15)6-7-13(9,11)16-3/h8-9,15H,4-7H2,1-3H3/t9-,12-,13+/m0/s1
Calculated Properties
ALogP:
1.842 lipophilicity
TPSA:
46.53 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
3
Rotatable Bonds:
1
Ring Count:
2
(0 aromatic)
Chiral Centers:
3
Fsp³:
0.7692 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004107
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Asteriscane sesquiterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.