NPs Basic Information
|
Name |
trichodermic acid C
|
| Molecular Formula | C19H28O4 | |
| IUPAC Name* |
5-(6,7-dihydroxy-2,6,8-trimethyl-2,4a,5,7,8,8a-hexahydro-1H-naphthalen-1-yl)-2-methylpenta-2,4-dienoicacid
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|
| SMILES |
CC(=CC=CC1C(C)C=CC2CC(C)(O)C(O)C(C)C21)C(=O)O
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|
| InChI |
InChI=1S/C19H28O4/c1-11-8-9-14-10-19(4,23)17(20)13(3)16(14)15(11)7-5-6-12(2)18(21)22/h5-9,11,13-17,20,23H,10H2,1-4H3,(H,21,22)/b7-5+,12-6+/t11-,13-,14-,15-,16-,17+,19-/m0/s1
|
|
| InChIKey |
PZQIWYHUBURGMO-KREIQRPBSA-N
|
|
| Synonyms |
NA
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|
| 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: | 320.43 | ALogp: | 2.8 |
| HBD: | 3 | HBA: | 3 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 77.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 23 | QED Weighted: | 0.422 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.683 | MDCK Permeability: | 0.00002950 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.012 |
| Human Intestinal Absorption (HIA): | 0.721 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.01 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.948 | Plasma Protein Binding (PPB): | 92.67% |
| Volume Distribution (VD): | 0.683 | Fu: | 6.96% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.018 | CYP1A2-substrate: | 0.162 |
| CYP2C19-inhibitor: | 0.015 | CYP2C19-substrate: | 0.608 |
| CYP2C9-inhibitor: | 0.023 | CYP2C9-substrate: | 0.34 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.141 |
| CYP3A4-inhibitor: | 0.057 | CYP3A4-substrate: | 0.238 |
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ADMET: Excretion
| Clearance (CL): | 2.071 | Half-life (T1/2): | 0.66 |
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ADMET: Toxicity
| hERG Blockers: | 0.035 | Human Hepatotoxicity (H-HT): | 0.078 |
| Drug-inuced Liver Injury (DILI): | 0.281 | AMES Toxicity: | 0.004 |
| Rat Oral Acute Toxicity: | 0.421 | Maximum Recommended Daily Dose: | 0.511 |
| Skin Sensitization: | 0.069 | Carcinogencity: | 0.057 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.014 |
| Respiratory Toxicity: | 0.828 |
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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 | ||
| ENC006079 |  |
0.690 | D0E9KA |  |
0.243 | ||
| ENC003166 |  |
0.662 | D0F1EX |  |
0.225 | ||
| ENC006078 |  |
0.459 | D03IKT |  |
0.214 | ||
| ENC003167 |  |
0.452 | D0X7XG |  |
0.212 | ||
| ENC002015 |  |
0.313 | D0P0HT |  |
0.209 | ||
| ENC003292 |  |
0.273 | D08PIQ |  |
0.207 | ||
| ENC003293 |  |
0.268 | D04SFH |  |
0.206 | ||
| ENC003630 |  |
0.261 | D0C8HR |  |
0.197 | ||
| ENC002817 |  |
0.259 | D02RQU |  |
0.193 | ||
| ENC003781 |  |
0.258 | D00GOS |  |
0.193 | ||