SCS-C006207

pestalotiopisorin B

Pathway: Shikimates and Phenylpropanoids Superclass: Coumarins Class: Isocoumarins

Chemical Structure

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

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Source Information

Neopestalotiopsis sp. (NA)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Amphisphaeriales Family Sporocadaceae Genus Neopestalotiopsis Species Neopestalotiopsis sp.

South China Sea

DOI: 10.3390/md23040148 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

222.2 Da

Threshold ≤ 500

ALogP

1.47

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C12H14O4

Molecular Weight:

222.2400 Da

SMILES:

Cc1ccc2c(c1O)C(=O)O[C@@H](C)[C@]2(C)O

InChIKey:

                        JMJCAJZIKGWLPF-MADCSZMMSA-N
                        
                    

InChI:

InChI=1S/C12H14O4/c1-6-4-5-8-9(10(6)13)11(14)16-7(2)12(8,3)15/h4-5,7,13,15H,1-3H3/t7-,12-/m0/s1

Calculated Properties

ALogP:

1.467 lipophilicity

TPSA:

66.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.4167 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006207

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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