SCS-C005245

botryorhodine F

Pathway: Polyketides Superclass: Aromatic polyketides Class: Depsidones

Chemical Structure

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Source Information

Meyerozyma guilliermondii (NA)

Kingdom Fungi Phylum Ascomycota Class Pichiomycetes Order Serinales Family Debaryomycetaceae Genus Meyerozyma Species Meyerozyma guilliermondii

Huizhou

DOI: 10.3762/bjoc.11.133 · Beilstein Journal of Organic Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

302.3 Da

Threshold ≤ 500

ALogP

3.05

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H14O6

Molecular Weight:

302.2820 Da

SMILES:

Cc1cc(O)c(C)c2c1Oc1c(O)c(O)cc(C)c1C(=O)O2

InChIKey:

                        QAZHNKQOMOXPME-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C16H14O6/c1-6-4-10(18)12(19)15-11(6)16(20)22-14-8(3)9(17)5-7(2)13(14)21-15/h4-5,17-19H,1-3H3

Calculated Properties

ALogP:

3.054 lipophilicity

TPSA:

96.22 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.1875 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005245

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Aromatic polyketides

NPClassifier Class:

Depsidones

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD26320

Biological Activity Data

No bioactivity data available for this compound.

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