NPs Basic Information
|
Name |
Trichocadinin G
|
| Molecular Formula | C14H16O4 | |
| IUPAC Name* |
(8R)-3-hydroxy-5-oxo-8-propan-2-yl-7,8-dihydro-6H-naphthalene-2-carboxylic acid
|
|
| SMILES |
CC(C)[C@H]1CCC(=O)C2=CC(=C(C=C12)C(=O)O)O
|
|
| InChI |
InChI=1S/C14H16O4/c1-7(2)8-3-4-12(15)10-6-13(16)11(14(17)18)5-9(8)10/h5-8,16H,3-4H2,1-2H3,(H,17,18)/t8-/m1/s1
|
|
| InChIKey |
RAEAZOBPRHFGFO-MRVPVSSYSA-N
|
|
| Synonyms |
Trichocadinin G; CHEMBL4448506
|
|
| CAS | NA | |
| PubChem CID | 145721095 | |
| ChEMBL ID | CHEMBL4448506 |
*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: | 248.27 | ALogp: | 2.9 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 74.6 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.838 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.776 | MDCK Permeability: | 0.00000762 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.639 |
| Human Intestinal Absorption (HIA): | 0.182 | 20% Bioavailability (F20%): | 0.95 |
| 30% Bioavailability (F30%): | 0.962 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.091 | Plasma Protein Binding (PPB): | 95.25% |
| Volume Distribution (VD): | 1.211 | Fu: | 4.86% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.765 | CYP1A2-substrate: | 0.709 |
| CYP2C19-inhibitor: | 0.049 | CYP2C19-substrate: | 0.245 |
| CYP2C9-inhibitor: | 0.1 | CYP2C9-substrate: | 0.733 |
| CYP2D6-inhibitor: | 0.441 | CYP2D6-substrate: | 0.389 |
| CYP3A4-inhibitor: | 0.098 | CYP3A4-substrate: | 0.173 |
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ADMET: Excretion
| Clearance (CL): | 6.436 | Half-life (T1/2): | 0.834 |
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ADMET: Toxicity
| hERG Blockers: | 0.023 | Human Hepatotoxicity (H-HT): | 0.042 |
| Drug-inuced Liver Injury (DILI): | 0.102 | AMES Toxicity: | 0.924 |
| Rat Oral Acute Toxicity: | 0.086 | Maximum Recommended Daily Dose: | 0.95 |
| Skin Sensitization: | 0.926 | Carcinogencity: | 0.805 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.449 |
| Respiratory Toxicity: | 0.913 |
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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 | ||
| ENC001823 |  |
0.508 | D0C4YC |  |
0.305 | ||
| ENC004005 |  |
0.463 | D01WJL |  |
0.305 | ||
| ENC003360 |  |
0.365 | D08LFZ |  |
0.293 | ||
| ENC003000 |  |
0.365 | D0G5UB |  |
0.286 | ||
| ENC004009 |  |
0.365 | D01CKY |  |
0.272 | ||
| ENC006141 |  |
0.355 | D00KRE |  |
0.256 | ||
| ENC003979 |  |
0.348 | D07JGT |  |
0.253 | ||
| ENC004808 |  |
0.338 | D0YH0N |  |
0.253 | ||
| ENC005940 |  |
0.338 | D04NXQ |  |
0.253 | ||
| ENC004191 |  |
0.338 | D0JL2K |  |
0.253 | ||