SCS-C006136

(3S,4S) sclerotinin A

Pathway: Shikimates and Phenylpropanoids Superclass: Coumarins Class: Isocoumarins

Chemical Structure

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Download: SDF SMILES

Source Information

Peniophora sp. SCSIO 41203 (NA)

Original source name: Peniophora sp. | Peniophora sp. SCSIO41203

Kingdom Fungi Phylum Basidiomycota Class Agaricomycetes Order Russulales Family Peniophoraceae Genus Peniophora Species Peniophora sp.

South China Sea

DOI: 10.3390/md22050218 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

252.3 Da

Threshold ≤ 500

ALogP

1.70

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C13H16O5

Molecular Weight:

252.2660 Da

SMILES:

Cc1c(O)c(C)c2c(c1O)C(=O)O[C@@](C)(O)[C@H]2C

InChIKey:

                        YSDPAFVPAPFTJW-WPPNPWJKSA-N
                        
                    

InChI:

InChI=1S/C13H16O5/c1-5-8-7(3)13(4,17)18-12(16)9(8)11(15)6(2)10(5)14/h7,14-15,17H,1-4H3/t7-,13+/m0/s1

Calculated Properties

ALogP:

1.697 lipophilicity

TPSA:

86.99 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.4615 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006136

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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