SCS-C007297

monaschromone

Pathway: Shikimates and Phenylpropanoids Superclass: Coumarins Class: Isocoumarins

Chemical Structure

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Source Information

Penicillium sp. (soft coral-derived fungus)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Penicillium Species NA

South China Sea

DOI: 10.1016/s1875-5364(20)30031-5 · Chinese Journal of Natural Medicines

Drug-likeness (Lipinski Ro5)

Molecular Weight

208.2 Da

Threshold ≤ 500

ALogP

1.51

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C11H12O4

Molecular Weight:

208.2130 Da

SMILES:

Cc1c(O)cc2c(c1O)C(=O)O[C@@H](C)C2

InChIKey:

                        XZWVQJGERNDTEK-YFKPBYRVSA-N
                        
                    

InChI:

InChI=1S/C11H12O4/c1-5-3-7-4-8(12)6(2)10(13)9(7)11(14)15-5/h4-5,12-13H,3H2,1-2H3/t5-/m0/s1

Calculated Properties

ALogP:

1.508 lipophilicity

TPSA:

66.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.3636 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007297

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

No bioactivity data available for this compound.

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