SCS-C002161

kipukasin D

Pathway: Carbohydrates Superclass: Nucleosides Class: Pyrimidine nucleos(t)ides

Chemical Structure

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Source Information

Aspergillus sp. XS-2009-0066 (coral-derived fungus)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Aspergillus Species NA

Xisha Islands

2015.

Drug-likeness (Lipinski Ro5)

Molecular Weight

422.4 Da

Threshold ≤ 500

ALogP

-0.66

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C19H22N2O9

Molecular Weight:

422.4000 Da

SMILES:

COc1cc(C)c(C(=O)O[C@H]2[C@@H](O)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2CO)c(OC)c1

InChIKey:

                        LQYPUZKOEZWGBX-BASLNEPJSA-N
                        
                    

InChI:

InChI=1S/C19H22N2O9/c1-9-6-10(27-2)7-11(28-3)14(9)18(25)30-16-12(8-22)29-17(15(16)24)21-5-4-13(23)20-19(21)26/h4-7,12,15-17,22,24H,8H2,1-3H3,(H,20,23,26)/t12-,15-,16-,17-/m1/s1

Calculated Properties

ALogP:

-0.662 lipophilicity

TPSA:

149.31 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.4211 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002161

NPClassifier Pathway:

Carbohydrates

NPClassifier Superclass:

Nucleosides

NPClassifier Class:

Pyrimidine nucleos(t)ides

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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