SCS-C003684

nigrospin B

Pathway: Polyketides Superclass: Chromanes Class: Azaphilones

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

348.4 Da

Threshold ≤ 500

ALogP

3.59

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C19H24O6

Molecular Weight:

348.3950 Da

SMILES:

CC(C)=CC(=O)C[C@H]1O[C@H](C)[C@@H](C)c2c(C)c(O)c(C(=O)O)c(O)c21

InChIKey:

                        LIWASYWKADUSSY-IRUJWGPZSA-N
                        
                    

InChI:

InChI=1S/C19H24O6/c1-8(2)6-12(20)7-13-15-14(9(3)11(5)25-13)10(4)17(21)16(18(15)22)19(23)24/h6,9,11,13,21-22H,7H2,1-5H3,(H,23,24)/t9-,11-,13-/m1/s1

Calculated Properties

ALogP:

3.593 lipophilicity

TPSA:

104.06 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.4737 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003684

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Chromanes

NPClassifier Class:

Azaphilones

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD24715

Biological Activity Data

No bioactivity data available for this compound.

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