SCS-C000385

daldinin G

Pathway: Shikimates and Phenylpropanoids Superclass: Coumarins Class: Isocoumarins

Chemical Structure

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Source Information

Penicillium glabrum glmu003 (NA)

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

South China Sea

DOI: 10.1002/cbdv.202100663 · Chemistry & Biodiversity

Drug-likeness (Lipinski Ro5)

Molecular Weight

294.3 Da

Threshold ≤ 500

ALogP

1.38

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H18O6

Molecular Weight:

294.3000 Da

SMILES:

Cc1c(O)cc2c(c1O)C(=O)O[C@@]1(C2)C[C@H](O)C[C@H](C)O1

InChIKey:

                        SLLUSFPFIBOWKE-UIJZGXCWSA-N
                        
                    

InChI:

InChI=1S/C15H18O6/c1-7-3-10(16)6-15(20-7)5-9-4-11(17)8(2)13(18)12(9)14(19)21-15/h4,7,10,16-18H,3,5-6H2,1-2H3/t7-,10+,15-/m0/s1

Calculated Properties

ALogP:

1.375 lipophilicity

TPSA:

96.22 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.5333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000385

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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