SCS-C005398

(3R)-3-[(4R)-4,5-dihydroxypentyl]-8-hydroxy-3,4-dihydroisochromen-1-one

Pathway: Shikimates and Phenylpropanoids Superclass: Coumarins Class: Isocoumarins

Chemical Structure

Structure of (3R)-3-[(4R)-4,5-dihydroxypentyl]-8-hydroxy-3,4-dihydroisochromen-1-one

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

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Source Information

Talaromyces amestolkiae (mangrove plant)

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

Leizhou Bay

Drug-likeness (Lipinski Ro5)

Molecular Weight

282.3 Da

Threshold ≤ 500

ALogP

0.70

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H18O6

Molecular Weight:

282.2920 Da

SMILES:

O=C1O[C@H](CCC[C@@H](O)CO)Cc2cc(O)cc(O)c21

InChIKey:

                        YMOFUERZXXVJPK-MWLCHTKSSA-N
                        
                    

InChI:

InChI=1S/C14H18O6/c15-7-9(16)2-1-3-11-5-8-4-10(17)6-12(18)13(8)14(19)20-11/h4,6,9,11,15-18H,1-3,5,7H2/t9-,11-/m1/s1

Calculated Properties

ALogP:

0.703 lipophilicity

TPSA:

107.22 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.5000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005398

NPClassifier Pathway:

Shikimates and Phenylpropanoids

NPClassifier Superclass:

Coumarins

NPClassifier Class:

Isocoumarins

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD27753

Biological Activity Data

No bioactivity data available for this compound.

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