SCS-C002705

aspergillumarin B

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

Wenchang

DOI: 10.1007/s10600-012-0254-9 · Chemistry of Natural Compounds

Drug-likeness (Lipinski Ro5)

Molecular Weight

250.3 Da

Threshold ≤ 500

ALogP

2.02

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H18O4

Molecular Weight:

250.2940 Da

SMILES:

CC(O)CCC[C@@H]1Cc2cccc(O)c2C(=O)O1

InChIKey:

                        JDIGWVAMJGGRBY-HCCKASOXSA-N
                        
                    

InChI:

InChI=1S/C14H18O4/c1-9(15)4-2-6-11-8-10-5-3-7-12(16)13(10)14(17)18-11/h3,5,7,9,11,15-16H,2,4,6,8H2,1H3/t9?,11-/m1/s1

Calculated Properties

ALogP:

2.025 lipophilicity

TPSA:

66.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.5000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002705

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: CMNPD22200

Biological Activity Data

No bioactivity data available for this compound.

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