NPs Basic Information
|
Name |
Trichodermamide D
|
| Molecular Formula | C20H20N2O9 | |
| IUPAC Name* |
(4aS,7R,8R,8aS)-N-(7,8-dimethoxy-2-oxochromen-3-yl)-4a,7,8-trihydroxy-4,7,8,8a-tetrahydro-1,2-benzoxazine-3-carboxamide
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| SMILES |
COC1=C(C2=C(C=C1)C=C(C(=O)O2)NC(=O)C3=NO[C@H]4[C@@H]([C@@H](C=C[C@]4(C3)O)O)O)OC
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| InChI |
InChI=1S/C20H20N2O9/c1-28-13-4-3-9-7-10(19(26)30-15(9)16(13)29-2)21-18(25)11-8-20(27)6-5-12(23)14(24)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
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| InChIKey |
QWYMACKPTCBVMF-MZWCALOPSA-N
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| Synonyms |
Trichodermamide D
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|
| CAS | NA | |
| PubChem CID | 156581570 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Species Source
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
|---|---|---|---|---|---|---|---|---|
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
NPs Biological Activity
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
NPs Physi-Chem Properties
| Molecular Weight: | 432.4 | ALogp: | -0.6 |
| HBD: | 4 | HBA: | 10 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 156.0 | Aromatic Rings: | 4 |
| Heavy Atoms: | 31 | QED Weighted: | 0.394 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.693 | MDCK Permeability: | 0.00002880 |
| Pgp-inhibitor: | 0.014 | Pgp-substrate: | 0.844 |
| Human Intestinal Absorption (HIA): | 0.64 | 20% Bioavailability (F20%): | 0.384 |
| 30% Bioavailability (F30%): | 0.993 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.319 | Plasma Protein Binding (PPB): | 69.85% |
| Volume Distribution (VD): | 1.013 | Fu: | 20.84% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.051 | CYP1A2-substrate: | 0.971 |
| CYP2C19-inhibitor: | 0.036 | CYP2C19-substrate: | 0.263 |
| CYP2C9-inhibitor: | 0.008 | CYP2C9-substrate: | 0.238 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.266 |
| CYP3A4-inhibitor: | 0.117 | CYP3A4-substrate: | 0.063 |
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ADMET: Excretion
| Clearance (CL): | 1.207 | Half-life (T1/2): | 0.393 |
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ADMET: Toxicity
| hERG Blockers: | 0.031 | Human Hepatotoxicity (H-HT): | 0.874 |
| Drug-inuced Liver Injury (DILI): | 0.972 | AMES Toxicity: | 0.116 |
| Rat Oral Acute Toxicity: | 0.407 | Maximum Recommended Daily Dose: | 0.076 |
| Skin Sensitization: | 0.125 | Carcinogencity: | 0.221 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.008 |
| Respiratory Toxicity: | 0.546 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
| Similar NPs | Similar Drugs | ||||||
|---|---|---|---|---|---|---|---|
| NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
| ENC002091 |  |
0.792 | D08SKH |  |
0.294 | ||
| ENC002524 |  |
0.611 | D0Q0PR |  |
0.281 | ||
| ENC002347 |  |
0.559 | D06GCK |  |
0.281 | ||
| ENC006030 |  |
0.405 | D0W8WB |  |
0.272 | ||
| ENC001623 |  |
0.354 | D0L1JW |  |
0.267 | ||
| ENC004280 |  |
0.346 | D09DHY |  |
0.267 | ||
| ENC004281 |  |
0.346 | D0E6OC |  |
0.264 | ||
| ENC004276 |  |
0.344 | D07MGA |  |
0.256 | ||
| ENC004282 |  |
0.341 | D0G4KG |  |
0.252 | ||
| ENC004283 |  |
0.341 | D01XWG |  |
0.252 | ||