SCS-C003700

chaetochromone A

Pathway: Polyketides Superclass: Chromanes Class: Chromones

Chemical Structure

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Source Information

Phomopsis sp. (fungus)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Diaporthales Family Diaporthaceae Genus Phomopsis Species NA

Sanya

DOI: 10.1002/cbdv.201700266 · Chemistry & Biodiversity

Drug-likeness (Lipinski Ro5)

Molecular Weight

336.3 Da

Threshold ≤ 500

ALogP

1.25

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H16O8

Molecular Weight:

336.2960 Da

SMILES:

COC(=O)c1cc(OC)c(O)c2oc3c(c(=O)c12)[C@@H](O)O[C@H](C)C3

InChIKey:

                        HMEVTIABBNMIHI-KXHHVGMCSA-N
                        
                    

InChI:

InChI=1S/C16H16O8/c1-6-4-8-11(16(20)23-6)13(18)10-7(15(19)22-3)5-9(21-2)12(17)14(10)24-8/h5-6,16-17,20H,4H2,1-3H3/t6-,16+/m1/s1

Calculated Properties

ALogP:

1.246 lipophilicity

TPSA:

115.43 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.3750 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003700

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Chromanes

NPClassifier Class:

Chromones

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD29218

Biological Activity Data

No bioactivity data available for this compound.

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