SCS-C000063

4,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one

Pathway: Shikimates and Phenylpropanoids Superclass: Coumarins Class: Isocoumarins

Chemical Structure

Structure of 4,8-dihydroxy-3-methyl-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

N/A

South China Sea

DOI: 10.3390/md8041094 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

194.2 Da

Threshold ≤ 500

ALogP

0.98

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C10H10O4

Molecular Weight:

194.1800 Da

SMILES:

CC1OC(=O)c2c(O)cccc2C1O

InChIKey:

                        STSOHAOGZMLWFR-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C10H10O4/c1-5-9(12)6-3-2-4-7(11)8(6)10(13)14-5/h2-5,9,11-12H,1H3

Calculated Properties

ALogP:

0.985 lipophilicity

TPSA:

66.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.3000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000063

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

Biological Activity Data

Activity values are displayed only when a quantitative or clearly reported result is available. Tested organisms, cell lines and molecular targets are shown under Target / model.

Activity	Assay	Target / model	Result	Reference
Antitumor	IC50	KB, KBv200, MCF-7, MCF-7/adr, A549	> 50.0 μM	10.3390/md8041094 Marine Drugs

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