NPs Basic Information
|
Name |
trichodermic acid
|
| Molecular Formula | C19H28O3 | |
| IUPAC Name* |
5-(7-hydroxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)-2-methylpenta-2,4-dienoicacid
|
|
| SMILES |
CC(=CC=CC1C(C)C=CC2CC(C)C(O)C(C)C21)C(=O)O
|
|
| InChI |
InChI=1S/C19H28O3/c1-11-8-9-15-10-13(3)18(20)14(4)17(15)16(11)7-5-6-12(2)19(21)22/h5-9,11,13-18,20H,10H2,1-4H3,(H,21,22)/b7-5+,12-6+/t11-,13+,14-,15-,16-,17-,18-/m0/s1
|
|
| InChIKey |
DDWAMUKZBZWMOW-INIDXKKUSA-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: | 304.43 | ALogp: | 3.7 |
| HBD: | 2 | HBA: | 2 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 57.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 22 | QED Weighted: | 0.462 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.576 | MDCK Permeability: | 0.00002290 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.006 |
| Human Intestinal Absorption (HIA): | 0.611 | 20% Bioavailability (F20%): | 0.014 |
| 30% Bioavailability (F30%): | 0.027 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.922 | Plasma Protein Binding (PPB): | 96.47% |
| Volume Distribution (VD): | 0.644 | Fu: | 3.53% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.033 | CYP1A2-substrate: | 0.418 |
| CYP2C19-inhibitor: | 0.018 | CYP2C19-substrate: | 0.8 |
| CYP2C9-inhibitor: | 0.039 | CYP2C9-substrate: | 0.578 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.169 |
| CYP3A4-inhibitor: | 0.067 | CYP3A4-substrate: | 0.281 |
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ADMET: Excretion
| Clearance (CL): | 1.414 | Half-life (T1/2): | 0.44 |
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ADMET: Toxicity
| hERG Blockers: | 0.041 | Human Hepatotoxicity (H-HT): | 0.099 |
| Drug-inuced Liver Injury (DILI): | 0.545 | AMES Toxicity: | 0.005 |
| Rat Oral Acute Toxicity: | 0.451 | Maximum Recommended Daily Dose: | 0.667 |
| Skin Sensitization: | 0.072 | Carcinogencity: | 0.054 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.023 |
| Respiratory Toxicity: | 0.946 |
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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 | ||
| ENC003166 |  |
0.779 | D0E9KA |  |
0.216 | ||
| ENC006077 |  |
0.690 | D06WTZ |  |
0.209 | ||
| ENC006078 |  |
0.605 | D0H0ND |  |
0.205 | ||
| ENC003167 |  |
0.579 | D0X7XG |  |
0.197 | ||
| ENC002015 |  |
0.333 | D02RQU |  |
0.197 | ||
| ENC002817 |  |
0.297 | D0P2IW |  |
0.190 | ||
| ENC003385 |  |
0.271 | D04SFH |  |
0.187 | ||
| ENC003781 |  |
0.264 | D0W2EK |  |
0.186 | ||
| ENC003292 |  |
0.256 | D0F1EX |  |
0.186 | ||
| ENC003630 |  |
0.255 | D00GOS |  |
0.186 | ||