SCS-C004063

ochratoxin A1

Pathway: Shikimates and Phenylpropanoids Superclass: Coumarins Class: Isocoumarins

Chemical Structure

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Source Information

Aspergillus ochraceopetaliformis (NA)

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

Xisha Islands

DOI: 10.1080/14786419.2017.1402325 · Natural Product Research

Drug-likeness (Lipinski Ro5)

Molecular Weight

507.9 Da

Threshold ≤ 500

ALogP

0.75

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (MW) — borderline drug-like

Chemical Properties

Molecular Formula:

C24H26ClNO9

Molecular Weight:

507.9230 Da

SMILES:

C[C@H]1Cc2c(Cl)cc(C(=O)N[C@H](Cc3ccccc3)C(=O)OCC(O)C(O)CO)c(O)c2C(=O)O1

InChIKey:

                        VMQAPVWHIUVGBG-LUNZSTNZSA-N
                        
                    

InChI:

InChI=1S/C24H26ClNO9/c1-12-7-14-16(25)9-15(21(30)20(14)24(33)35-12)22(31)26-17(8-13-5-3-2-4-6-13)23(32)34-11-19(29)18(28)10-27/h2-6,9,12,17-19,27-30H,7-8,10-11H2,1H3,(H,26,31)/t12-,17+,18?,19?/m0/s1

Calculated Properties

ALogP:

0.745 lipophilicity

TPSA:

162.62 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.3750 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004063

NPClassifier Pathway:

Shikimates and Phenylpropanoids

NPClassifier Superclass:

Coumarins

NPClassifier Class:

Isocoumarins

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD30325

Biological Activity Data

No bioactivity data available for this compound.

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