SCS-C001701
Ketolactone
Pathway: Polyketides
Superclass: Naphthalenes
Class: Naphthoquinones
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
Anthogorgia ochracea
(coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Anthogorgiidae
Genus
Anthogorgia
Species
Anthogorgia ochracea
Weizhou Island
DOI:
10.1186/s13568-016-0272-2
· AMB Express
Drug-likeness (Lipinski Ro5)
Molecular Weight
240.3 Da
Threshold ≤ 500
ALogP
2.96
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:
C15H12O3
Molecular Weight:
240.2580 Da
SMILES:
CC1=CC(=O)c2c(C)cc3oc(=O)c(C)c-3cc21
InChIKey:
VNKUJZXHKKCWCV-UHFFFAOYSA-N
InChI:
InChI=1S/C15H12O3/c1-7-4-12(16)14-8(2)5-13-11(6-10(7)14)9(3)15(17)18-13/h4-6H,1-3H3
Calculated Properties
ALogP:
2.961 lipophilicity
TPSA:
47.28 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
3
Rotatable Bonds:
0
Ring Count:
3
(0 aromatic)
Chiral Centers:
0
Fsp³:
0.2000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001701
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Naphthalenes
NPClassifier Class:
Naphthoquinones
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
Activity values are displayed only when a quantitative or clearly reported result is available.
Tested organisms, cell lines and molecular targets are shown under Target / model.
| Activity | Assay | Target / model | Result | Reference |
|---|---|---|---|---|
| Antifouling | EC50 | Balanus amphitrite cyprids | > 104.0 μM | 10.1186/s13568-016-0272-2 AMB Express |
| Antifouling | LC50 | Balanus amphitrite cyprids | > 208.0 μM | 10.1186/s13568-016-0272-2 AMB Express |