SCS-C003984

heterocornol H

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

276.4 Da

Threshold ≤ 500

ALogP

3.11

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C17H24O3

Molecular Weight:

276.3760 Da

SMILES:

CC(C)=CCc1ccc(O)c2c1CC[C@@H]([C@@H](C)O)OC2

InChIKey:

                        COPHMTADRKEOGE-PXAZEXFGSA-N
                        
                    

InChI:

InChI=1S/C17H24O3/c1-11(2)4-5-13-6-8-16(19)15-10-20-17(12(3)18)9-7-14(13)15/h4,6,8,12,17-19H,5,7,9-10H2,1-3H3/t12-,17+/m1/s1

Calculated Properties

ALogP:

3.113 lipophilicity

TPSA:

49.69 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-C003984

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: CMNPD28991

Biological Activity Data

No bioactivity data available for this compound.

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