SCS-C004912

aspergilol D

Pathway: Polyketides Superclass: Aromatic polyketides Class: Depsides

Chemical Structure

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Source Information

Aspergillus versicolor (coral-associated fungus)

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

South China Sea

DOI: 10.1016/j.tet.2015.10.038 · Tetrahedron

Drug-likeness (Lipinski Ro5)

Molecular Weight

380.4 Da

Threshold ≤ 500

ALogP

4.74

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C22H20O6

Molecular Weight:

380.3960 Da

SMILES:

Cc1cc(O)cc(Oc2cc(C)cc(OC(=O)c3c(C)cc(O)cc3O)c2)c1

InChIKey:

                        PQMGOWWUVVJNEF-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C22H20O6/c1-12-4-15(23)9-17(5-12)27-18-6-13(2)7-19(11-18)28-22(26)21-14(3)8-16(24)10-20(21)25/h4-11,23-25H,1-3H3

Calculated Properties

ALogP:

4.740 lipophilicity

TPSA:

96.22 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (3 aromatic)

Chiral Centers:

Fsp³:

0.1364 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004912

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Aromatic polyketides

NPClassifier Class:

Depsides

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD27318

Biological Activity Data

No bioactivity data available for this compound.

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