SCS-C008355

(±)-abeopyrenulin

Pathway: Polyketides Superclass: Naphthalenes Class: Naphthalenes and derivatives

Chemical Structure

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Download: SDF SMILES

Source Information

Talaromyces purpureogenus (NA)

Original source name: Talaromyces purpureogenus | T. purpureogenus SCSIO 41517

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Trichocomaceae Genus Talaromyces Species Talaromyces purpureogenus

South China Sea

DOI: 10.1021/acs.joc.1c01452 · The Journal of Organic Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

318.3 Da

Threshold ≤ 500

ALogP

2.38

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H14O7

Molecular Weight:

318.2810 Da

SMILES:

COc1cc(O)c2c3c(c(C)cc(C(=O)O)c13)C(OC)OC2=O

InChIKey:

                        VBWGQALOJFJFIS-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C16H14O7/c1-6-4-7(14(18)19)11-9(21-2)5-8(17)12-13(11)10(6)16(22-3)23-15(12)20/h4-5,16-17H,1-3H3,(H,18,19)

Calculated Properties

ALogP:

2.376 lipophilicity

TPSA:

102.29 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.2500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C008355

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Naphthalenes

NPClassifier Class:

Naphthalenes and derivatives

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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