SCS-C001812

dihydrosterigmatocystin

Pathway: Polyketides Superclass: Chromanes | Xanthones Class: Aflatoxins | Methyl xanthones

Chemical Structure

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Source Information

Aspergillus sp. SCSIO XWS02F40 (coral-derived fungus)

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

Xuwen

DOI: 10.3390/molecules21010034 · Molecules

Drug-likeness (Lipinski Ro5)

Molecular Weight

326.3 Da

Threshold ≤ 500

ALogP

2.88

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C18H14O6

Molecular Weight:

326.3000 Da

SMILES:

COc1cc2c(c3oc4cccc(O)c4c(=O)c13)[C@@H]1CCO[C@@H]1O2

InChIKey:

                        RHGQIWVTIHZRLI-DCXZOGHSSA-N
                        
                    

InChI:

InChI=1S/C18H14O6/c1-21-11-7-12-13(8-5-6-22-18(8)24-12)17-15(11)16(20)14-9(19)3-2-4-10(14)23-17/h2-4,7-8,18-19H,5-6H2,1H3/t8-,18+/m0/s1

Calculated Properties

ALogP:

2.883 lipophilicity

TPSA:

78.13 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (3 aromatic)

Chiral Centers:

Fsp³:

0.2778 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001812

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Chromanes Xanthones

NPClassifier Class:

Aflatoxins 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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