SCS-C004489
trichobotrysin E
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
413.6 Da
Threshold ≤ 500
ALogP
5.47
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C26H39NO3
Molecular Weight:
413.6020 Da
SMILES:
C/C=C(\C)[C@H]1C(C)=C[C@@H]2CCC[C@H](C)[C@H]2[C@@H]1/C(O)=C1\C(=O)[C@@H](C(C)CC)N(C)C1=O
InChIKey:
MGZPBOOSKMHNIE-CYIADFAGSA-N
InChI:
InChI=1S/C26H39NO3/c1-8-14(3)19-17(6)13-18-12-10-11-16(5)20(18)21(19)24(28)22-25(29)23(15(4)9-2)27(7)26(22)30/h8,13,15-16,18-21,23,28H,9-12H2,1-7H3/b14-8+,24-22-/t15?,16-,18-,19-,20+,21+,23+/m0/s1
Calculated Properties
ALogP:
5.465 lipophilicity
TPSA:
57.61 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
3
Rotatable Bonds:
4
Ring Count:
3
(0 aromatic)
Chiral Centers:
7
Fsp³:
0.6923 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004489
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.