SCS-C003916

heterocornol L

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

348.4 Da

Threshold ≤ 500

ALogP

2.36

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C19H24O6

Molecular Weight:

348.3950 Da

SMILES:

CC(=O)OC/C(C)=C/Cc1ccc(O)c2c1[C@H](CC(O)C(C)=O)OC2

InChIKey:

                        ASYOOCLMBQIAEO-UDVKZRMKSA-N
                        
                    

InChI:

InChI=1S/C19H24O6/c1-11(9-24-13(3)21)4-5-14-6-7-16(22)15-10-25-18(19(14)15)8-17(23)12(2)20/h4,6-7,17-18,22-23H,5,8-10H2,1-3H3/b11-4+/t17?,18-/m0/s1

Calculated Properties

ALogP:

2.355 lipophilicity

TPSA:

93.06 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.4737 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003916

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: CMNPD28995

Biological Activity Data

No bioactivity data available for this compound.

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