SCS-C000064

7,8-dihydroxy-3,7-dimethyl-6-oxo-8H-isochromene-5-carbaldehyde

Pathway: Polyketides Superclass: Chromanes Class: Azaphilones

Chemical Structure

Structure of 7,8-dihydroxy-3,7-dimethyl-6-oxo-8H-isochromene-5-carbaldehyde

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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.

Download: SDF SMILES

Source Information

N/A

South China Sea

DOI: 10.3390/md8041094 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

236.2 Da

Threshold ≤ 500

ALogP

-0.01

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C12H12O5

Molecular Weight:

236.2200 Da

SMILES:

CC1=CC2=C(C=O)C(=O)C(C)(O)C(O)C2=CO1

InChIKey:

                        QVMUHZHZYCDMAI-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C12H12O5/c1-6-3-7-8(4-13)10(14)12(2,16)11(15)9(7)5-17-6/h3-5,11,15-16H,1-2H3

Calculated Properties

ALogP:

-0.006 lipophilicity

TPSA:

83.83 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.3333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000064

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Chromanes

NPClassifier Class:

Azaphilones

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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