NPs Basic Information
|
Name |
trichocarotin L
|
| Molecular Formula | C15H24O2 | |
| IUPAC Name* |
3a,6-dimethyl-1-propan-2-yl-2,3,4,8a-tetrahydroazulene-1,2-diol
|
|
| SMILES |
CC1=CCC2(C)CC(O)C(O)(C(C)C)C2C=C1
|
|
| InChI |
InChI=1S/C15H24O2/c1-10(2)15(17)12-6-5-11(3)7-8-14(12,4)9-13(15)16/h5-7,10,12-13,16-17H,8-9H2,1-4H3/t12-,13+,14+,15-/m0/s1
|
|
| InChIKey |
LUSIPGNDMCROKW-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: | 236.35 | ALogp: | 2.7 |
| HBD: | 2 | HBA: | 2 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 40.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 17 | QED Weighted: | 0.732 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.428 | MDCK Permeability: | 0.00002860 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.019 |
| Human Intestinal Absorption (HIA): | 0.02 | 20% Bioavailability (F20%): | 0.014 |
| 30% Bioavailability (F30%): | 0.005 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.987 | Plasma Protein Binding (PPB): | 79.89% |
| Volume Distribution (VD): | 1.764 | Fu: | 20.64% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.028 | CYP1A2-substrate: | 0.146 |
| CYP2C19-inhibitor: | 0.033 | CYP2C19-substrate: | 0.891 |
| CYP2C9-inhibitor: | 0.028 | CYP2C9-substrate: | 0.398 |
| CYP2D6-inhibitor: | 0.019 | CYP2D6-substrate: | 0.809 |
| CYP3A4-inhibitor: | 0.214 | CYP3A4-substrate: | 0.339 |
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ADMET: Excretion
| Clearance (CL): | 10.836 | Half-life (T1/2): | 0.344 |
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ADMET: Toxicity
| hERG Blockers: | 0.061 | Human Hepatotoxicity (H-HT): | 0.645 |
| Drug-inuced Liver Injury (DILI): | 0.011 | AMES Toxicity: | 0.041 |
| Rat Oral Acute Toxicity: | 0.722 | Maximum Recommended Daily Dose: | 0.951 |
| Skin Sensitization: | 0.56 | Carcinogencity: | 0.084 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.017 |
| Respiratory Toxicity: | 0.964 |
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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 |  |
0.552 | D0P0HT |  |
0.232 | ||
| ENC005118 |  |
0.476 | D0IT2G |  |
0.212 | ||
| ENC004313 |  |
0.462 | D0FL5V |  |
0.212 | ||
| ENC005116 |  |
0.415 | D07DVK |  |
0.212 | ||
| ENC004312 |  |
0.415 | D0CW1P |  |
0.212 | ||
| ENC004224 |  |
0.394 | D03HYX |  |
0.212 | ||
| ENC005115 |  |
0.394 | D0CZ1Q |  |
0.204 | ||
| ENC002415 |  |
0.388 | D08PIQ |  |
0.204 | ||
| ENC004225 |  |
0.373 | D0LC6K |  |
0.202 | ||
| ENC000196 |  |
0.358 | D03IKT |  |
0.200 | ||