NPs Basic Information
|
Name |
Trichocadinin D
|
| Molecular Formula | C15H22O2 | |
| IUPAC Name* |
(4aR,8S,8aR)-5-methylidene-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carboxylic acid
|
|
| SMILES |
CC(C)[C@@H]1CCC(=C)[C@H]2[C@H]1C=C(CC2)C(=O)O
|
|
| InChI |
InChI=1S/C15H22O2/c1-9(2)12-6-4-10(3)13-7-5-11(15(16)17)8-14(12)13/h8-9,12-14H,3-7H2,1-2H3,(H,16,17)/t12-,13-,14-/m0/s1
|
|
| InChIKey |
DTPZSZZVUKXNSJ-IHRRRGAJSA-N
|
|
| Synonyms |
Trichocadinin D
|
|
| CAS | NA | |
| PubChem CID | 145721097 | |
| 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: | 234.33 | ALogp: | 3.6 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 37.3 | Aromatic Rings: | 2 |
| Heavy Atoms: | 17 | QED Weighted: | 0.721 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.699 | MDCK Permeability: | 0.00001320 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.476 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.687 |
| 30% Bioavailability (F30%): | 0.025 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.75 | Plasma Protein Binding (PPB): | 61.25% |
| Volume Distribution (VD): | 0.64 | Fu: | 9.85% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.056 | CYP1A2-substrate: | 0.182 |
| CYP2C19-inhibitor: | 0.021 | CYP2C19-substrate: | 0.297 |
| CYP2C9-inhibitor: | 0.037 | CYP2C9-substrate: | 0.845 |
| CYP2D6-inhibitor: | 0.015 | CYP2D6-substrate: | 0.249 |
| CYP3A4-inhibitor: | 0.02 | CYP3A4-substrate: | 0.189 |
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ADMET: Excretion
| Clearance (CL): | 2.641 | Half-life (T1/2): | 0.272 |
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ADMET: Toxicity
| hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.119 |
| Drug-inuced Liver Injury (DILI): | 0.769 | AMES Toxicity: | 0.041 |
| Rat Oral Acute Toxicity: | 0.815 | Maximum Recommended Daily Dose: | 0.662 |
| Skin Sensitization: | 0.106 | Carcinogencity: | 0.818 |
| Eye Corrosion: | 0.01 | Eye Irritation: | 0.035 |
| Respiratory Toxicity: | 0.965 |
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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 | ||
| ENC002227 |  |
0.673 | D04CSZ |  |
0.293 | ||
| ENC000800 |  |
0.673 | D04ATM |  |
0.250 | ||
| ENC004007 |  |
0.621 | D03KEK |  |
0.246 | ||
| ENC004004 |  |
0.469 | D02KIU |  |
0.242 | ||
| ENC002223 |  |
0.381 | D06PSS |  |
0.236 | ||
| ENC002224 |  |
0.381 | D0S8LV |  |
0.227 | ||
| ENC000831 |  |
0.381 | D00YWP |  |
0.226 | ||
| ENC004919 |  |
0.375 | D04GJN |  |
0.226 | ||
| ENC002017 |  |
0.369 | D02IIW |  |
0.225 | ||
| ENC003090 |  |
0.359 | D0V2JK |  |
0.224 | ||