SCS-C005210

botryosphaerin 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: 10.1080/14786419.2015.1050670 · Natural Product Research

Drug-likeness (Lipinski Ro5)

Molecular Weight

266.2 Da

Threshold ≤ 500

ALogP

1.14

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C13H14O6

Molecular Weight:

266.2490 Da

SMILES:

COc1cc2cc(C[C@H](C)O)oc(=O)c2c(O)c1O

InChIKey:

                        UTVGKXNRFZBOGA-LURJTMIESA-N
                        
                    

InChI:

InChI=1S/C13H14O6/c1-6(14)3-8-4-7-5-9(18-2)11(15)12(16)10(7)13(17)19-8/h4-6,14-16H,3H2,1-2H3/t6-/m0/s1

Calculated Properties

ALogP:

1.136 lipophilicity

TPSA:

100.13 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.3077 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005210

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: CMNPD27645

Biological Activity Data

No bioactivity data available for this compound.

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