NPs Basic Information
|
Name |
Trichocadinin F
|
| Molecular Formula | C15H24O3 | |
| IUPAC Name* |
(4aR,5R,8R,8aS)-4a-hydroxy-5-methyl-8-propan-2-yl-4,5,6,7,8,8a-hexahydro-3H-naphthalene-2-carboxylic acid
|
|
| SMILES |
C[C@@H]1CC[C@@H]([C@@H]2[C@]1(CCC(=C2)C(=O)O)O)C(C)C
|
|
| InChI |
InChI=1S/C15H24O3/c1-9(2)12-5-4-10(3)15(18)7-6-11(14(16)17)8-13(12)15/h8-10,12-13,18H,4-7H2,1-3H3,(H,16,17)/t10-,12-,13-,15-/m1/s1
|
|
| InChIKey |
ISNQOHCTTZIKKK-BPGGGUHBSA-N
|
|
| Synonyms |
Trichocadinin F; CHEMBL4455407
|
|
| CAS | NA | |
| PubChem CID | 145721093 | |
| ChEMBL ID | CHEMBL4455407 |
*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: | 252.35 | ALogp: | 3.0 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 57.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.789 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.621 | MDCK Permeability: | 0.00001750 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.009 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.252 | Plasma Protein Binding (PPB): | 93.65% |
| Volume Distribution (VD): | 0.478 | Fu: | 5.33% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.088 | CYP1A2-substrate: | 0.418 |
| CYP2C19-inhibitor: | 0.025 | CYP2C19-substrate: | 0.454 |
| CYP2C9-inhibitor: | 0.2 | CYP2C9-substrate: | 0.676 |
| CYP2D6-inhibitor: | 0.009 | CYP2D6-substrate: | 0.197 |
| CYP3A4-inhibitor: | 0.037 | CYP3A4-substrate: | 0.185 |
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ADMET: Excretion
| Clearance (CL): | 4.615 | Half-life (T1/2): | 0.659 |
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ADMET: Toxicity
| hERG Blockers: | 0.03 | Human Hepatotoxicity (H-HT): | 0.639 |
| Drug-inuced Liver Injury (DILI): | 0.091 | AMES Toxicity: | 0.002 |
| Rat Oral Acute Toxicity: | 0.045 | Maximum Recommended Daily Dose: | 0.102 |
| Skin Sensitization: | 0.926 | Carcinogencity: | 0.067 |
| Eye Corrosion: | 0.064 | Eye Irritation: | 0.952 |
| Respiratory Toxicity: | 0.79 |
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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 | ||
| ENC004008 |  |
0.469 | D04CSZ |  |
0.351 | ||
| ENC005090 |  |
0.452 | D04GJN |  |
0.247 | ||
| ENC004007 |  |
0.412 | D0I2SD |  |
0.247 | ||
| ENC002017 |  |
0.400 | D01CKY |  |
0.245 | ||
| ENC004313 |  |
0.380 | D03KEK |  |
0.237 | ||
| ENC004025 |  |
0.379 | D0I5DS |  |
0.235 | ||
| ENC003050 |  |
0.368 | D04SFH |  |
0.234 | ||
| ENC004919 |  |
0.366 | D04ATM |  |
0.232 | ||
| ENC002278 |  |
0.357 | D06PSS |  |
0.231 | ||
| ENC004664 |  |
0.357 | D07QKN |  |
0.231 | ||