SCS-C004937

nectriapyrone D

Pathway: Polyketides Superclass: Cyclic polyketides Class: 2-pyrone derivatives

Chemical Structure

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Source Information

Nectria sp. (NA)

Kingdom Metazoa Phylum Echinodermata Class Asteroidea Order Valvatida Family Oreasteridae Genus Nectria Species NA

South China Sea

DOI: 10.1080/10286020.2015.1040778 · Journal of Asian Natural Products Research

Drug-likeness (Lipinski Ro5)

Molecular Weight

210.2 Da

Threshold ≤ 500

ALogP

1.35

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C11H14O4

Molecular Weight:

210.2290 Da

SMILES:

COc1cc(/C(C)=C/CO)oc(=O)c1C

InChIKey:

                        DDLZRFCVVWLJQN-QPJJXVBHSA-N
                        
                    

InChI:

InChI=1S/C11H14O4/c1-7(4-5-12)9-6-10(14-3)8(2)11(13)15-9/h4,6,12H,5H2,1-3H3/b7-4+

Calculated Properties

ALogP:

1.352 lipophilicity

TPSA:

59.67 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.3636 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004937

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Cyclic polyketides

NPClassifier Class:

2-pyrone derivatives

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD26060

Biological Activity Data

No bioactivity data available for this compound.

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