SCS-C004993

asperversin D

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

376.4 Da

Threshold ≤ 500

ALogP

2.76

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C21H28O6

Molecular Weight:

376.4490 Da

SMILES:

Cc1cc2c(c(=O)o1)C[C@@H]1[C@@]3(C)[C@@H](O)CC(=O)OC(C)(C)[C@@H]3CC[C@@]1(C)O2

InChIKey:

                        JZUWHWXBAGVOIA-CPSBXNMUSA-N
                        
                    

InChI:

InChI=1S/C21H28O6/c1-11-8-13-12(18(24)25-11)9-15-20(4,26-13)7-6-14-19(2,3)27-17(23)10-16(22)21(14,15)5/h8,14-16,22H,6-7,9-10H2,1-5H3/t14-,15-,16-,20+,21-/m0/s1

Calculated Properties

ALogP:

2.761 lipophilicity

TPSA:

85.97 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (1 aromatic)

Chiral Centers:

Fsp³:

0.7143 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004993

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: CMNPD30400

Biological Activity Data

No bioactivity data available for this compound.

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