SCS-C004202

asperisocoumarin E

Pathway: Shikimates and Phenylpropanoids Superclass: Coumarins Class: Isocoumarins

Chemical Structure

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Source Information

Aspergillus sp. (coral-derived fungus)

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

Shankou Mangrove National Nature Reserve

DOI: 10.3762/bjoc.12.196 · Beilstein Journal of Organic Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

276.3 Da

Threshold ≤ 500

ALogP

1.90

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H16O5

Molecular Weight:

276.2900 Da

SMILES:

CC(C)C(=O)C(=O)c1ccc2c(c1O)C(=O)O[C@H](C)C2

InChIKey:

                        QENIZGPLDNYQLT-MRVPVSSYSA-N
                        
                    

InChI:

InChI=1S/C15H16O5/c1-7(2)12(16)14(18)10-5-4-9-6-8(3)20-15(19)11(9)13(10)17/h4-5,7-8,17H,6H2,1-3H3/t8-/m1/s1

Calculated Properties

ALogP:

1.901 lipophilicity

TPSA:

80.67 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.4000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004202

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: CMNPD27640

Biological Activity Data

No bioactivity data available for this compound.

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