SCS-C003992

heterocornol J

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

292.4 Da

Threshold ≤ 500

ALogP

2.60

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C17H24O4

Molecular Weight:

292.3750 Da

SMILES:

CC(C)=CCc1ccc(O)c2c1[C@@H](C[C@H](O)[C@H](C)O)OC2

InChIKey:

                        JUJNVXXKTUEQPG-KNXALSJPSA-N
                        
                    

InChI:

InChI=1S/C17H24O4/c1-10(2)4-5-12-6-7-14(19)13-9-21-16(17(12)13)8-15(20)11(3)18/h4,6-7,11,15-16,18-20H,5,8-9H2,1-3H3/t11-,15-,16+/m0/s1

Calculated Properties

ALogP:

2.604 lipophilicity

TPSA:

69.92 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.5294 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003992

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: CMNPD28993

Biological Activity Data

No bioactivity data available for this compound.

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