SCS-C007378
ocellatusone C
Pathway: Polyketides | Terpenoids
Superclass: Meroterpenoids
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
Placobranchus ocellatus
(NA)
Kingdom
Metazoa
Phylum
Mollusca
Class
Gastropoda
Order
Sacoglossa
Family
Plakobranchidae
Genus
Plakobranchus
Species
Plakobranchus ocellatus
South China Sea
· 0–2 meters
DOI:
10.1002/anie.202003643
· Angewandte Chemie International Edition
Drug-likeness (Lipinski Ro5)
Molecular Weight
330.5 Da
Threshold ≤ 500
ALogP
4.64
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:
C21H30O3
Molecular Weight:
330.4680 Da
SMILES:
COC1=C(C)C(=O)[C@@]2(C)C(=O)[C@]1(C)C=C(C)[C@@H]2/C(C)=C/CC(C)C
InChIKey:
IKMCMBJURAVQLG-LGMCVJTHSA-N
InChI:
InChI=1S/C21H30O3/c1-12(2)9-10-13(3)16-14(4)11-20(6)18(24-8)15(5)17(22)21(16,7)19(20)23/h10-12,16H,9H2,1-8H3/b13-10+/t16-,20+,21-/m0/s1
Calculated Properties
ALogP:
4.640 lipophilicity
TPSA:
43.37 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
3
Rotatable Bonds:
4
Ring Count:
2
(0 aromatic)
Chiral Centers:
3
Fsp³:
0.6190 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007378
NPClassifier Pathway:
Polyketides
Terpenoids
NPClassifier Superclass:
Meroterpenoids
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.