SCS-C007376

ocellatusone A

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

362.5 Da

Threshold ≤ 500

ALogP

3.11

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C21H30O5

Molecular Weight:

362.4660 Da

SMILES:

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

InChIKey:

                        WZWPEEYCYYIJLX-WZVBQBGTSA-N
                        
                    

InChI:

InChI=1S/C21H30O5/c1-11(2)9-10-12(3)13-18(4)14(22)19(5,16-21(13,7)26-16)20(6,15(18)23)17(24)25-8/h10-11,13,16H,9H2,1-8H3/b12-10+/t13-,16-,18-,19-,20-,21+/m1/s1

Calculated Properties

ALogP:

3.110 lipophilicity

TPSA:

72.97 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.7619 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007376

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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