NPs Basic Information
|
Name |
10-acetyl trichoderonic acid A
|
| Molecular Formula | C17H24O7 | |
| IUPAC Name* |
9-acetyloxy-9-(hydroxymethyl)-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylicacid
|
|
| SMILES |
CC(=O)OC1(CO)CCC(C(C)C)C2C=C(C(=O)O)COC(=O)C21
|
|
| InChI |
InChI=1S/C17H24O7/c1-9(2)12-4-5-17(8-18,24-10(3)19)14-13(12)6-11(15(20)21)7-23-16(14)22/h6,9,12-14,18H,4-5,7-8H2,1-3H3,(H,20,21)/t12-,13-,14-,17-/m1/s1
|
|
| InChIKey |
KFGVZDDPPJMMTR-VMUDFCTBSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 340.37 | ALogp: | 1.1 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 110.1 | Aromatic Rings: | 2 |
| Heavy Atoms: | 24 | QED Weighted: | 0.748 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.778 | MDCK Permeability: | 0.00087040 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.21 |
| Human Intestinal Absorption (HIA): | 0.091 | 20% Bioavailability (F20%): | 0.512 |
| 30% Bioavailability (F30%): | 0.112 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.209 | Plasma Protein Binding (PPB): | 54.03% |
| Volume Distribution (VD): | 0.494 | Fu: | 56.85% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.007 | CYP1A2-substrate: | 0.061 |
| CYP2C19-inhibitor: | 0.012 | CYP2C19-substrate: | 0.078 |
| CYP2C9-inhibitor: | 0.003 | CYP2C9-substrate: | 0.138 |
| CYP2D6-inhibitor: | 0.016 | CYP2D6-substrate: | 0.13 |
| CYP3A4-inhibitor: | 0.023 | CYP3A4-substrate: | 0.1 |
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ADMET: Excretion
| Clearance (CL): | 3.452 | Half-life (T1/2): | 0.771 |
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ADMET: Toxicity
| hERG Blockers: | 0.004 | Human Hepatotoxicity (H-HT): | 0.118 |
| Drug-inuced Liver Injury (DILI): | 0.8 | AMES Toxicity: | 0.024 |
| Rat Oral Acute Toxicity: | 0.21 | Maximum Recommended Daily Dose: | 0.011 |
| Skin Sensitization: | 0.056 | Carcinogencity: | 0.583 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.037 |
| Respiratory Toxicity: | 0.333 |
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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 | ||
| ENC005090 |  |
0.470 | D0V2JK |  |
0.278 | ||
| ENC003999 |  |
0.465 | D0X4RS |  |
0.254 | ||
| ENC004002 |  |
0.423 | D08TEJ |  |
0.241 | ||
| ENC004921 |  |
0.412 | D02CJX |  |
0.241 | ||
| ENC004007 |  |
0.383 | D02CNR |  |
0.237 | ||
| ENC004008 |  |
0.375 | D08BDT |  |
0.236 | ||
| ENC004004 |  |
0.366 | D0S8LV |  |
0.235 | ||
| ENC002278 |  |
0.354 | D02IIW |  |
0.234 | ||
| ENC003998 |  |
0.348 | D0IX6I |  |
0.227 | ||
| ENC005928 |  |
0.346 | D0IL7L |  |
0.227 | ||