SCS-C003687

nigrospin C

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

322.4 Da

Threshold ≤ 500

ALogP

3.09

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C18H26O5

Molecular Weight:

322.4010 Da

SMILES:

Cc1c(O)cc(O)c2c1[C@H](C)[C@@H](C)O[C@@H]2CC(=O)CC(C)(C)O

InChIKey:

                        AUMRYRUPFUTXDO-XDMRBOTDSA-N
                        
                    

InChI:

InChI=1S/C18H26O5/c1-9-11(3)23-15(6-12(19)8-18(4,5)22)17-14(21)7-13(20)10(2)16(9)17/h7,9,11,15,20-22H,6,8H2,1-5H3/t9-,11-,15-/m1/s1

Calculated Properties

ALogP:

3.090 lipophilicity

TPSA:

86.99 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.6111 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003687

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: CMNPD24716

Biological Activity Data

No bioactivity data available for this compound.

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