SCS-C008085

6,8-di-O-methyl versiconol

Pathway: Polyketides Superclass: Polycyclic aromatic polyketides Class: Anthraquinones and anthrones

Chemical Structure

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Source Information

fungal sp. ZSUH-36 (mangrove endophytic fungus)

Original source name: mangrove endophytic fungus ZSUH-36 (isolated from the Shenzhen mangrove Acanthus ilicifolius Linn.)

Kingdom Fungi Phylum Ascomycota Class NA Order NA Family NA Genus NA Species NA

South China Sea

DOI: 10.1002/mrc.1974 · Magnetic Resonance in Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

388.4 Da

Threshold ≤ 500

ALogP

1.35

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H20O8

Molecular Weight:

388.3720 Da

SMILES:

COc1cc(OC)c2c(c1)C(=O)c1cc(O)c(C(CO)CCO)c(O)c1C2=O

InChIKey:

                        QAOFEISHCMZANP-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C20H20O8/c1-27-10-5-11-16(14(6-10)28-2)20(26)17-12(18(11)24)7-13(23)15(19(17)25)9(8-22)3-4-21/h5-7,9,21-23,25H,3-4,8H2,1-2H3

Calculated Properties

ALogP:

1.349 lipophilicity

TPSA:

133.52 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.3000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C008085

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Polycyclic aromatic polyketides

NPClassifier Class:

Anthraquinones and anthrones

Glycoside:

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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