NPs Basic Information
|
Name |
trichocarotin M
|
| Molecular Formula | C15H26O3 | |
| IUPAC Name* |
6-(hydroxymethyl)-3a-methyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,2-diol
|
|
| SMILES |
CC(C)C1(O)C(O)CC2(C)CC=C(CO)CCC21
|
|
| InChI |
InChI=1S/C15H26O3/c1-10(2)15(18)12-5-4-11(9-16)6-7-14(12,3)8-13(15)17/h6,10,12-13,16-18H,4-5,7-9H2,1-3H3/t12-,13+,14+,15-/m0/s1
|
|
| InChIKey |
OQMGYKWZJSTWIL-YJNKXOJESA-N
|
|
| Synonyms |
NA
|
|
| 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: | 254.37 | ALogp: | 1.9 |
| HBD: | 3 | HBA: | 3 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 60.7 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.663 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.38 | MDCK Permeability: | 0.00001870 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.865 |
| 30% Bioavailability (F30%): | 0.711 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.977 | Plasma Protein Binding (PPB): | 68.01% |
| Volume Distribution (VD): | 1.32 | Fu: | 30.89% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.025 | CYP1A2-substrate: | 0.121 |
| CYP2C19-inhibitor: | 0.013 | CYP2C19-substrate: | 0.74 |
| CYP2C9-inhibitor: | 0.013 | CYP2C9-substrate: | 0.177 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.22 |
| CYP3A4-inhibitor: | 0.054 | CYP3A4-substrate: | 0.161 |
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ADMET: Excretion
| Clearance (CL): | 6.57 | Half-life (T1/2): | 0.476 |
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ADMET: Toxicity
| hERG Blockers: | 0.034 | Human Hepatotoxicity (H-HT): | 0.179 |
| Drug-inuced Liver Injury (DILI): | 0.131 | AMES Toxicity: | 0.022 |
| Rat Oral Acute Toxicity: | 0.099 | Maximum Recommended Daily Dose: | 0.321 |
| Skin Sensitization: | 0.177 | Carcinogencity: | 0.101 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.037 |
| Respiratory Toxicity: | 0.892 |
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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 | ||
| ENC003268 |  |
0.722 | D0CW1P |  |
0.255 | ||
| ENC004313 |  |
0.690 | D0IT2G |  |
0.255 | ||
| ENC004224 |  |
0.583 | D07DVK |  |
0.255 | ||
| ENC005116 |  |
0.508 | D0R7JT |  |
0.247 | ||
| ENC004312 |  |
0.508 | D04VIS |  |
0.247 | ||
| ENC004225 |  |
0.484 | D03BLF |  |
0.242 | ||
| ENC002415 |  |
0.477 | D0L2LS |  |
0.242 | ||
| ENC005117 |  |
0.476 | D0KR5B |  |
0.240 | ||
| ENC005115 |  |
0.462 | D0D1SG |  |
0.240 | ||
| ENC003913 |  |
0.441 | D0CZ1Q |  |
0.235 | ||