SCS-C005222

botryoisocoumarin A

Pathway: Shikimates and Phenylpropanoids Superclass: Coumarins Class: Isocoumarins

Chemical Structure

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Source Information

Botryosphaeria sp. (NA)

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Botryosphaeriales Family Botryosphaeriaceae Genus Botryosphaeria Species NA

Daya Bay

DOI: 10.1038/ja.2015.46 · The Journal of Antibiotics

Drug-likeness (Lipinski Ro5)

Molecular Weight

210.2 Da

Threshold ≤ 500

ALogP

0.17

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C10H10O5

Molecular Weight:

210.1850 Da

SMILES:

O=C1O[C@H](CO)Cc2c(O)ccc(O)c21

InChIKey:

                        ZWUDMMSALBLKBH-YFKPBYRVSA-N
                        
                    

InChI:

InChI=1S/C10H10O5/c11-4-5-3-6-7(12)1-2-8(13)9(6)10(14)15-5/h1-2,5,11-13H,3-4H2/t5-/m0/s1

Calculated Properties

ALogP:

0.172 lipophilicity

TPSA:

86.99 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.3000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005222

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 CMNPD: CMNPD26298

Biological Activity Data

No bioactivity data available for this compound.

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