SCS-C006519
trichodermamide A
Pathway: Shikimates and Phenylpropanoids
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
Trichoderma harzianum
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Hypocreales
Family
Hypocreaceae
Genus
Trichoderma
Species
Trichoderma harzianum
South China Sea
DOI:
10.3390/md20070432
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
432.4 Da
Threshold ≤ 500
ALogP
-0.08
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
10
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C20H20N2O9
Molecular Weight:
432.3850 Da
SMILES:
COc1ccc2cc(NC(=O)C3=NO[C@@H]4[C@H](O)C=C[C@H](O)[C@@]4(O)C3)c(=O)oc2c1OC
InChIKey:
ZQOKLOPATOTAEE-FDVVPMSJSA-N
InChI:
InChI=1S/C20H20N2O9/c1-28-13-5-3-9-7-10(19(26)30-15(9)16(13)29-2)21-18(25)11-8-20(27)14(24)6-4-12(23)17(20)31-22-11/h3-7,12,14,17,23-24,27H,8H2,1-2H3,(H,21,25)/t12-,14+,17-,20+/m1/s1
Calculated Properties
ALogP:
-0.084 lipophilicity
TPSA:
160.05 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
10
Rotatable Bonds:
4
Ring Count:
4
(2 aromatic)
Chiral Centers:
4
Fsp³:
0.3500 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006519
NPClassifier Pathway:
Shikimates and Phenylpropanoids
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.