SCS-C002158

kipukasin H

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

408.4 Da

Threshold ≤ 500

ALogP

-0.96

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C18H20N2O9

Molecular Weight:

408.4000 Da

SMILES:

COc1cc(O)cc(C)c1C(=O)O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O

InChIKey:

                        RARUJUZFKGDIOM-RAEVTNRLSA-N
                        
                    

InChI:

InChI=1S/C18H20N2O9/c1-8-5-9(22)6-10(27-2)13(8)17(25)29-15-14(24)11(7-21)28-16(15)20-4-3-12(23)19-18(20)26/h3-6,11,14-16,21-22,24H,7H2,1-2H3,(H,19,23,26)/t11-,14-,15-,16-/m1/s1

Calculated Properties

ALogP:

-0.965 lipophilicity

TPSA:

160.31 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.3889 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002158

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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