SCS-C004201

asperisocoumarin C

Pathway: Shikimates and Phenylpropanoids Superclass: Coumarins Class: Isocoumarins

Chemical Structure

Loading 3D structure...

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

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

244.3 Da

Threshold ≤ 500

ALogP

3.66

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H16O3

Molecular Weight:

244.2900 Da

SMILES:

CC(C)c1cc2ccc3c(c2o1)C(=O)O[C@H](C)C3

InChIKey:

                        JOSGRHHARYPBHV-SECBINFHSA-N
                        
                    

InChI:

InChI=1S/C15H16O3/c1-8(2)12-7-11-5-4-10-6-9(3)17-15(16)13(10)14(11)18-12/h4-5,7-9H,6H2,1-3H3/t9-/m1/s1

Calculated Properties

ALogP:

3.658 lipophilicity

TPSA:

39.44 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.4000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004201

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: CMNPD27638

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds