NPs Basic Information
|
Name |
trichodermic acid D
|
| Molecular Formula | C19H30O5 | |
| IUPAC Name* |
2-methyl-5-(3,4,7-trihydroxy-2,6,8-trimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)penta-2,4-dienoicacid
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|
| SMILES |
CC(=CC=CC1C(C)C(O)C(O)C2CC(C)C(O)C(C)C12)C(=O)O
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|
| InChI |
InChI=1S/C19H30O5/c1-9(19(23)24)6-5-7-13-11(3)17(21)18(22)14-8-10(2)16(20)12(4)15(13)14/h5-7,10-18,20-22H,8H2,1-4H3,(H,23,24)/b7-5+,9-6+/t10-,11-,12+,13+,14+,15-,16+,17+,18+/m1/s1
|
|
| InChIKey |
LOOWOUHWBSGQNG-RFWIEBNKSA-N
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|
| 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: | 338.44 | ALogp: | 1.8 |
| HBD: | 4 | HBA: | 4 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 98.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 24 | QED Weighted: | 0.468 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.131 | MDCK Permeability: | 0.00012654 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.192 |
| Human Intestinal Absorption (HIA): | 0.932 | 20% Bioavailability (F20%): | 0.015 |
| 30% Bioavailability (F30%): | 0.101 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.901 | Plasma Protein Binding (PPB): | 86.47% |
| Volume Distribution (VD): | 0.48 | Fu: | 6.79% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.015 | CYP1A2-substrate: | 0.122 |
| CYP2C19-inhibitor: | 0.01 | CYP2C19-substrate: | 0.692 |
| CYP2C9-inhibitor: | 0.002 | CYP2C9-substrate: | 0.576 |
| CYP2D6-inhibitor: | 0.001 | CYP2D6-substrate: | 0.136 |
| CYP3A4-inhibitor: | 0.004 | CYP3A4-substrate: | 0.164 |
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ADMET: Excretion
| Clearance (CL): | 1.649 | Half-life (T1/2): | 0.626 |
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ADMET: Toxicity
| hERG Blockers: | 0.053 | Human Hepatotoxicity (H-HT): | 0.359 |
| Drug-inuced Liver Injury (DILI): | 0.478 | AMES Toxicity: | 0.004 |
| Rat Oral Acute Toxicity: | 0.474 | Maximum Recommended Daily Dose: | 0.658 |
| Skin Sensitization: | 0.062 | Carcinogencity: | 0.053 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.009 |
| Respiratory Toxicity: | 0.939 |
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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 | ||
| ENC003167 |  |
0.610 | D0Q0EX |  |
0.239 | ||
| ENC006079 |  |
0.605 | D05ZYM |  |
0.229 | ||
| ENC003166 |  |
0.506 | D0R0ZL |  |
0.227 | ||
| ENC006077 |  |
0.459 | D02HYK |  |
0.222 | ||
| ENC002015 |  |
0.306 | D0OR2L |  |
0.214 | ||
| ENC003385 |  |
0.250 | D0X7XG |  |
0.209 | ||
| ENC002949 |  |
0.248 | D0M4WA |  |
0.208 | ||
| ENC002950 |  |
0.248 | D0E9KA |  |
0.198 | ||
| ENC003397 |  |
0.248 | D0I8RR |  |
0.196 | ||
| ENC004696 |  |
0.247 | D05ZTH |  |
0.195 | ||