SCS-C002703

aflatoxin b2b

Pathway: Polyketides Superclass: Chromanes Class: Aflatoxins Glycoside

Chemical Structure

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Source Information

Aspergillus flavus (NA)

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

Wenchang

DOI: 10.1007/s12272-012-0808-1 · Archives of Pharmacal Research

Drug-likeness (Lipinski Ro5)

Molecular Weight

444.4 Da

Threshold ≤ 500

ALogP

1.98

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C22H20O10

Molecular Weight:

444.3920 Da

SMILES:

COC(=O)CCC(=O)O[C@H]1C[C@H]2c3c(cc(OC)c4c5c(c(=O)oc34)C(=O)CC5)O[C@H]2O1

InChIKey:

                        CAGNOTWUQAZYDJ-QKIXJAJISA-N
                        
                    

InChI:

InChI=1S/C22H20O10/c1-27-12-8-13-19(20-18(12)9-3-4-11(23)17(9)21(26)32-20)10-7-16(31-22(10)29-13)30-15(25)6-5-14(24)28-2/h8,10,16,22H,3-7H2,1-2H3/t10-,16+,22-/m0/s1

Calculated Properties

ALogP:

1.975 lipophilicity

TPSA:

127.57 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (2 aromatic)

Chiral Centers:

Fsp³:

0.4545 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002703

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Chromanes

NPClassifier Class:

Aflatoxins

Glycoside:

Yes

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD22198

Biological Activity Data

No bioactivity data available for this compound.

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