SCS-C000841

penicisochroman analog

Pathway: Shikimates and Phenylpropanoids Superclass: Coumarins Class: Isocoumarins

Chemical Structure

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Source Information

Aspergillus insuetus SD-512 (deep-sea fungus)

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

South China Sea · -1331m

DOI: 10.1002/cbdv.202100512 · Chemistry & Biodiversity

Drug-likeness (Lipinski Ro5)

Molecular Weight

258.3 Da

Threshold ≤ 500

ALogP

2.66

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H14O4

Molecular Weight:

258.2730 Da

SMILES:

CC(C)=C1Oc2c(ccc3c2C(=O)O[C@H](C)C3)C1=O

InChIKey:

                        JEBVCMMFVQCLIM-MRVPVSSYSA-N
                        
                    

InChI:

InChI=1S/C15H14O4/c1-7(2)13-12(16)10-5-4-9-6-8(3)18-15(17)11(9)14(10)19-13/h4-5,8H,6H2,1-3H3/t8-/m1/s1

Calculated Properties

ALogP:

2.657 lipophilicity

TPSA:

52.60 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.3333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000841

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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