SCS-C004968

asperversin A

Pathway: Polyketides | Terpenoids Superclass: Meroterpenoids Class: Triketide meroterpenoids

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: 10.3390/md16060177 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

448.5 Da

Threshold ≤ 500

ALogP

2.96

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C24H32O8

Molecular Weight:

448.5120 Da

SMILES:

COC(=O)C[C@@H]1OC(C)(C)[C@@H]2[C@H](OC(C)=O)C[C@@]3(C)Oc4cc(C)oc(=O)c4C[C@@H]3[C@@]12C

InChIKey:

                        XZUBQSJKQPRBGE-GRAVRPJHSA-N
                        
                    

InChI:

InChI=1S/C24H32O8/c1-12-8-15-14(21(27)29-12)9-17-23(5,31-15)11-16(30-13(2)25)20-22(3,4)32-18(24(17,20)6)10-19(26)28-7/h8,16-18,20H,9-11H2,1-7H3/t16-,17+,18+,20+,23-,24+/m1/s1

Calculated Properties

ALogP:

2.956 lipophilicity

TPSA:

101.27 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (1 aromatic)

Chiral Centers:

Fsp³:

0.7083 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004968

NPClassifier Pathway:

Polyketides Terpenoids

NPClassifier Superclass:

Meroterpenoids

NPClassifier Class:

Triketide meroterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD30397

Biological Activity Data

No bioactivity data available for this compound.

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