SCS-C000911

palmaerone F

Pathway: Shikimates and Phenylpropanoids Superclass: Coumarins Class: Isocoumarins

Chemical Structure

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Source Information

Amorosia sp. SCSIO 41026 (NA)

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Pleosporales Family Amorosiaceae Genus Amorosia Species NA

Zhanjiang Mangrove · 21.235° N, 110.451° E

DOI: 10.3389/fmicb.2022.976399 · Frontiers in Microbiology

Drug-likeness (Lipinski Ro5)

Molecular Weight

242.7 Da

Threshold ≤ 500

ALogP

2.16

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C11H11ClO4

Molecular Weight:

242.6500 Da

SMILES:

COc1cc(O)c(Cl)c2c1C(=O)O[C@H](C)C2

InChIKey:

                        USOCQJURZDCWPN-RXMQYKEDSA-N
                        
                    

InChI:

InChI=1S/C11H11ClO4/c1-5-3-6-9(11(14)16-5)8(15-2)4-7(13)10(6)12/h4-5,13H,3H2,1-2H3/t5-/m1/s1

Calculated Properties

ALogP:

2.156 lipophilicity

TPSA:

55.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.3636 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000911

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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