SCS-C005241

botryosphaerin B

Pathway: Shikimates and Phenylpropanoids

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

292.3 Da

Threshold ≤ 500

ALogP

1.83

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H16O6

Molecular Weight:

292.2870 Da

SMILES:

COC(=O)[C@]1(C(C)C)OC(=O)/C(=C\c2ccc(O)cc2)O1

InChIKey:

                        JAPPALOYFGFQBW-JQVXPOPVSA-N
                        
                    

InChI:

InChI=1S/C15H16O6/c1-9(2)15(14(18)19-3)20-12(13(17)21-15)8-10-4-6-11(16)7-5-10/h4-9,16H,1-3H3/b12-8+/t15-/m0/s1

Calculated Properties

ALogP:

1.832 lipophilicity

TPSA:

82.06 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.3333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005241

NPClassifier Pathway:

Shikimates and Phenylpropanoids

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD27646

Biological Activity Data

No bioactivity data available for this compound.

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