SCS-C002307

3,8-dihydroxy-4-(1-hydroxymethyl-2,3-dihydroxypropyl)-1-methoxyxanthone

Pathway: Polyketides Superclass: Xanthones Class: Methyl xanthones

Chemical Structure

Structure of 3,8-dihydroxy-4-(1-hydroxymethyl-2,3-dihydroxypropyl)-1-methoxyxanthone

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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

Fungus 2526,1850 (mangrove endophytic fungus)

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

Hong Kong

Chinese Journal of Organic Chemistry, 2003.

Drug-likeness (Lipinski Ro5)

Molecular Weight

0.0 Da

Threshold ≤ 500

ALogP

0.80

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Insufficient data for complete Ro5 evaluation

Chemical Properties

Molecular Formula:

C18H18O8

Molecular Weight:

N/A

SMILES:

COc1cc(O)c(C(CO)C(O)CO)c2oc3cccc(O)c3c(=O)c12

InChIKey:

                        WHNAJPFARNBVDZ-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C18H18O8/c1-25-13-5-10(22)14(8(6-19)11(23)7-20)18-16(13)17(24)15-9(21)3-2-4-12(15)26-18/h2-5,8,11,19-23H,6-7H2,1H3

Calculated Properties

ALogP:

0.795 lipophilicity

TPSA:

140.59 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (3 aromatic)

Chiral Centers:

Fsp³:

0.2778 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002307

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

Biological Activity Data

No bioactivity data available for this compound.

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