SCS-C002771

3-hydroxy microxanthone

Pathway: Polyketides Superclass: Xanthones Class: Methyl xanthones

Chemical Structure

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

Penicillium sp. (soft coral-derived fungus)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Penicillium Species NA

Wenchang

DOI: 10.1007/s00792-017-0975-6 · Extremophiles

Drug-likeness (Lipinski Ro5)

Molecular Weight

316.3 Da

Threshold ≤ 500

ALogP

2.16

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H12O7

Molecular Weight:

316.2650 Da

SMILES:

COC(=O)c1cc(O)c(O)c2oc3cc(C)cc(O)c3c(=O)c12

InChIKey:

                        ZJIGJNBVELKEQI-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C16H12O7/c1-6-3-8(17)12-10(4-6)23-15-11(14(12)20)7(16(21)22-2)5-9(18)13(15)19/h3-5,17-19H,1-2H3

Calculated Properties

ALogP:

2.158 lipophilicity

TPSA:

117.20 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (3 aromatic)

Chiral Centers:

Fsp³:

0.1250 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002771

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Xanthones

NPClassifier Class:

Methyl xanthones

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD30927

Biological Activity Data

No bioactivity data available for this compound.

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