SCS-C007377

ocellatusone B

Pathway: Polyketides | Terpenoids

Chemical Structure

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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

346.5 Da

Threshold ≤ 500

ALogP

3.90

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C21H30O4

Molecular Weight:

346.4670 Da

SMILES:

COC(=O)[C@@]1(C)C(=O)[C@@]2(C)C(=O)[C@]1(C)C=C(C)[C@@H]2/C(C)=C/CC(C)C

InChIKey:

                        UUSNORBFVHHMPT-PGUMJYCRSA-N
                        
                    

InChI:

InChI=1S/C21H30O4/c1-12(2)9-10-13(3)15-14(4)11-19(5)16(22)20(15,6)17(23)21(19,7)18(24)25-8/h10-12,15H,9H2,1-8H3/b13-10+/t15-,19-,20+,21+/m0/s1

Calculated Properties

ALogP:

3.899 lipophilicity

TPSA:

60.44 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.6667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007377

NPClassifier Pathway:

Polyketides Terpenoids

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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