SCS-C004825

asperversin E

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

434.5 Da

Threshold ≤ 500

ALogP

2.30

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C23H30O8

Molecular Weight:

434.4850 Da

SMILES:

CC(=O)O[C@@H]1C[C@@]2(C)Oc3cc(C)oc(=O)c3C[C@@H]2[C@@]2(C)[C@@H](O)CC(=O)OC(C)(C)[C@H]12

InChIKey:

                        DCBOVTYJTWXJGH-WTCMJECPSA-N
                        
                    

InChI:

InChI=1S/C23H30O8/c1-11-7-14-13(20(27)28-11)8-16-22(5,30-14)10-15(29-12(2)24)19-21(3,4)31-18(26)9-17(25)23(16,19)6/h7,15-17,19,25H,8-10H2,1-6H3/t15-,16+,17+,19+,22-,23+/m1/s1

Calculated Properties

ALogP:

2.302 lipophilicity

TPSA:

112.27 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (1 aromatic)

Chiral Centers:

Fsp³:

0.6957 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004825

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: CMNPD30401

Biological Activity Data

No bioactivity data available for this compound.

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