SCS-C003895

heterocornol F

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

2.39

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)c(C=O)c1CC[C@@H](O)[C@@H](C)O

InChIKey:

                        BQDXBSDLPLUMFS-MLGOLLRUSA-N
                        
                    

InChI:

InChI=1S/C17H24O4/c1-11(2)4-5-13-6-8-17(21)15(10-18)14(13)7-9-16(20)12(3)19/h4,6,8,10,12,16,19-21H,5,7,9H2,1-3H3/t12-,16-/m1/s1

Calculated Properties

ALogP:

2.388 lipophilicity

TPSA:

77.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.4706 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003895

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: CMNPD28989

Biological Activity Data

No bioactivity data available for this compound.

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