SCS-C003559

nigrospine

Pathway: Alkaloids

Chemical Structure

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Source Information

Nigrospora oryzae (NA)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Amphisphaeriales Family Apiosporaceae Genus Nigrospora Species Nigrospora oryzae

Sanya

DOI: 10.1016/j.tetlet.2014.03.060 · Tetrahedron Letters

Drug-likeness (Lipinski Ro5)

Molecular Weight

367.4 Da

Threshold ≤ 500

ALogP

-0.33

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C18H25NO7

Molecular Weight:

367.3980 Da

SMILES:

Cc1c([C@H](C)[C@@H](C)O)cc2c(c1O)[C@@]1(O)C(=O)N(C)[C@@H]([C@@H](C)O)[C@]1(O)O2

InChIKey:

                        JELWCSRCEBMYQY-NFCVBWQWSA-N
                        
                    

InChI:

InChI=1S/C18H25NO7/c1-7(9(3)20)11-6-12-13(14(22)8(11)2)17(24)16(23)19(5)15(10(4)21)18(17,25)26-12/h6-7,9-10,15,20-22,24-25H,1-5H3/t7-,9-,10-,15+,17-,18+/m1/s1

Calculated Properties

ALogP:

-0.325 lipophilicity

TPSA:

130.69 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.6111 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003559

NPClassifier Pathway:

Alkaloids

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: CMNPD24713

Biological Activity Data

No bioactivity data available for this compound.

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