SCS-C004835
trichobotrysin A
Pathway: Amino acids and Peptides | Polyketides
Superclass: Cyclic polyketides
Class: 3-Decalinoyltetramic acids
Chemical Structure
Loading 3D structure...
3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Trichobotrys effusa
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Dothideomycetes
Order
Pleosporales
Family
NA
Genus
Trichobotrys
Species
Trichobotrys effusa
South China Sea
DOI:
10.1016/j.tet.2015.10.010
· Tetrahedron
Drug-likeness (Lipinski Ro5)
Molecular Weight
429.6 Da
Threshold ≤ 500
ALogP
4.68
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C26H39NO4
Molecular Weight:
429.6010 Da
SMILES:
CCC(C)[C@@H]1C(=O)/C(=C(/O)[C@H]2[C@H]3[C@H](C=C(C)[C@@H]2[C@]2(C)O[C@H]2C)CCC[C@@H]3C)C(=O)N1C
InChIKey:
HQUZDIJDDVGVJA-NTOPCHQFSA-N
InChI:
InChI=1S/C26H39NO4/c1-8-13(2)22-24(29)20(25(30)27(22)7)23(28)19-18-14(3)10-9-11-17(18)12-15(4)21(19)26(6)16(5)31-26/h12-14,16-19,21-22,28H,8-11H2,1-7H3/b23-20-/t13?,14-,16-,17-,18+,19-,21-,22+,26+/m0/s1
Calculated Properties
ALogP:
4.676 lipophilicity
TPSA:
70.14 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
4
Rotatable Bonds:
4
Ring Count:
4
(0 aromatic)
Chiral Centers:
9
Fsp³:
0.7692 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004835
NPClassifier Pathway:
Amino acids and Peptides
Polyketides
NPClassifier Superclass:
Cyclic polyketides
NPClassifier Class:
3-Decalinoyltetramic acids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.