SCS-C003202

purpurquinone D

Pathway: Polyketides Superclass: Chromanes Class: Azaphilones

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.

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Source Information

Aspergillus sp. (coral-derived fungus)

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

Hainan Island

DOI: 10.3390/md13010366 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

430.4 Da

Threshold ≤ 500

ALogP

0.69

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C21H18O10

Molecular Weight:

430.3650 Da

SMILES:

Cc1cc(O)cc(O)c1C(=O)O[C@]1(C)C(=O)C=C2C=C(/C=C/C(=O)O)OC[C@]2(O)C1=O

InChIKey:

                        LWCGOZWCCPTHDS-ZAOFJCOUSA-N
                        
                    

InChI:

InChI=1S/C21H18O10/c1-10-5-12(22)8-14(23)17(10)18(27)31-20(2)15(24)7-11-6-13(3-4-16(25)26)30-9-21(11,29)19(20)28/h3-8,22-23,29H,9H2,1-2H3,(H,25,26)/b4-3+/t20-,21-/m1/s1

Calculated Properties

ALogP:

0.686 lipophilicity

TPSA:

167.66 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.2381 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003202

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Chromanes

NPClassifier Class:

Azaphilones

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD26290

Biological Activity Data

No bioactivity data available for this compound.

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