SCS-C003598
nigrospin A
Pathway: Terpenoids
Superclass: Meroterpenoids
Class: Merohemiterpenoids
Chemical Structure
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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
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
277.3 Da
Threshold ≤ 500
ALogP
1.43
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C14H15NO5
Molecular Weight:
277.2760 Da
SMILES:
CC1(C)Oc2ccc3c(C(=O)O)c[nH]c3c2[C@H](O)[C@H]1O
InChIKey:
LGDYFFQYPZQWFT-NWDGAFQWSA-N
InChI:
InChI=1S/C14H15NO5/c1-14(2)12(17)11(16)9-8(20-14)4-3-6-7(13(18)19)5-15-10(6)9/h3-5,11-12,15-17H,1-2H3,(H,18,19)/t11-,12+/m0/s1
Calculated Properties
ALogP:
1.431 lipophilicity
TPSA:
102.78 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
4
Rotatable Bonds:
1
Ring Count:
3
(2 aromatic)
Chiral Centers:
2
Fsp³:
0.3571 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003598
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Meroterpenoids
NPClassifier Class:
Merohemiterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.