SCS-C007379

ocellatusone D

Pathway: Polyketides | Terpenoids Glycoside

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

330.5 Da

Threshold ≤ 500

ALogP

4.98

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

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@@](C)([C@@H](CC(C)C)c2c(C)cc(C)cc2C)O1

InChIKey:

                        LJMUYNQHDSDRPF-LAUBAEHRSA-N
                        
                    

InChI:

InChI=1S/C21H30O3/c1-12(2)9-17(18-14(4)10-13(3)11-15(18)5)21(7)19(22)16(6)20(23-8)24-21/h10-12,17H,9H2,1-8H3/t17-,21+/m0/s1

Calculated Properties

ALogP:

4.978 lipophilicity

TPSA:

35.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.5714 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007379

NPClassifier Pathway:

Polyketides Terpenoids

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

Yes

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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