SCS-C000476

phomaether B

Pathway: Polyketides Superclass: Diphenyl ethers (DPEs) Class: Fungal DPEs Glycoside

Chemical Structure

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Source Information

Phoma sp. TA07-1 (fungus)

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Pleosporales Family Didymellaceae Genus Phoma Species NA

South China Sea

DOI: 10.3390/md15060146 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

392.4 Da

Threshold ≤ 500

ALogP

1.63

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H24O8

Molecular Weight:

392.4000 Da

SMILES:

COc1cc(C)c(Oc2cc(C)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2)c(O)c1

InChIKey:

                        OUEDDLQOHHURJT-SOAMZJECSA-N
                        
                    

InChI:

InChI=1S/C20H24O8/c1-10-4-13(26-19-11(2)6-12(25-3)8-15(19)22)7-14(5-10)27-20-18(24)17(23)16(9-21)28-20/h4-8,16-18,20-24H,9H2,1-3H3/t16-,17-,18-,20-/m1/s1

Calculated Properties

ALogP:

1.628 lipophilicity

TPSA:

117.84 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.4000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000476

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Diphenyl ethers (DPEs)

NPClassifier Class:

Fungal DPEs

Glycoside:

Yes

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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