SCS-C004081

heterocornol D

Pathway: Polyketides Superclass: Aromatic polyketides Class: Simple aromatic polyketides

Chemical Structure

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Source Information

Pestalotia heterocornis (NA)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Amphisphaeriales Family Sporocadaceae Genus Pestalotiopsis Species Pestalotia heterocornis

Xisha Islands

DOI: 10.1016/j.phytochem.2017.06.009 · Phytochemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

220.2 Da

Threshold ≤ 500

ALogP

1.33

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C12H12O4

Molecular Weight:

220.2240 Da

SMILES:

CC(O)C1C=Cc2cccc(O)c2C(=O)O1

InChIKey:

                        ZFWYAHQQHOCATC-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C12H12O4/c1-7(13)10-6-5-8-3-2-4-9(14)11(8)12(15)16-10/h2-7,10,13-14H,1H3

Calculated Properties

ALogP:

1.325 lipophilicity

TPSA:

66.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.2500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004081

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Aromatic polyketides

NPClassifier Class:

Simple aromatic polyketides

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD28987

Biological Activity Data

No bioactivity data available for this compound.

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