SCS-C000464

talaversatili A

Pathway: Polyketides Glycoside

Chemical Structure

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Source Information

Talaromyces sp. SCSIO 041201 (soft coral-derived fungus)

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

South China Sea

DOI: 10.1080/14786419.2020.1836632 · Natural Product Research

Drug-likeness (Lipinski Ro5)

Molecular Weight

378.4 Da

Threshold ≤ 500

ALogP

0.91

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (HBD) — borderline drug-like

Chemical Properties

Molecular Formula:

C19H22O8

Molecular Weight:

378.4000 Da

SMILES:

Cc1cc(O)c(-c2c(C)cc(O)cc2O)c(O[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1

InChIKey:

                        GRWAFLWZJLDJOA-AXUOBQJMSA-N
                        
                    

InChI:

InChI=1S/C19H22O8/c1-8-3-11(22)16(15-9(2)5-10(21)6-12(15)23)13(4-8)26-19-18(25)17(24)14(7-20)27-19/h3-6,14,17-25H,7H2,1-2H3/t14-,17-,18-,19+/m1/s1

Calculated Properties

ALogP:

0.905 lipophilicity

TPSA:

139.84 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.3684 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000464

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

Yes

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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