NPs Basic Information
|
Name |
alpha-Thujaplicinol
|
| Molecular Formula | C10H12O3 | |
| IUPAC Name* |
2,3-dihydroxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one
|
|
| SMILES |
CC(C)C1=CC=CC(=O)C(=C1O)O
|
|
| InChI |
InChI=1S/C10H12O3/c1-6(2)7-4-3-5-8(11)10(13)9(7)12/h3-6H,1-2H3,(H2,11,12,13)
|
|
| InChIKey |
DTNGDTFARJMFLC-UHFFFAOYSA-N
|
|
| Synonyms |
alpha-Thujaplicinol; 16643-33-7; SCHEMBL524689; DTXSID501316946; 2,7-Dihydroxy-3-isopropyl-2,4,6-cycloheptatriene-1-one
|
|
| CAS | 16643-33-7 | |
| PubChem CID | 57957991 | |
| 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: | 180.2 | ALogp: | 1.5 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 57.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 13 | QED Weighted: | 0.696 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.656 | MDCK Permeability: | 0.00002380 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.027 |
| 30% Bioavailability (F30%): | 0.032 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.294 | Plasma Protein Binding (PPB): | 93.08% |
| Volume Distribution (VD): | 0.398 | Fu: | 5.78% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.68 | CYP1A2-substrate: | 0.904 |
| CYP2C19-inhibitor: | 0.136 | CYP2C19-substrate: | 0.491 |
| CYP2C9-inhibitor: | 0.23 | CYP2C9-substrate: | 0.508 |
| CYP2D6-inhibitor: | 0.224 | CYP2D6-substrate: | 0.422 |
| CYP3A4-inhibitor: | 0.066 | CYP3A4-substrate: | 0.304 |
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ADMET: Excretion
| Clearance (CL): | 2.506 | Half-life (T1/2): | 0.85 |
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ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.032 |
| Drug-inuced Liver Injury (DILI): | 0.272 | AMES Toxicity: | 0.185 |
| Rat Oral Acute Toxicity: | 0.493 | Maximum Recommended Daily Dose: | 0.065 |
| Skin Sensitization: | 0.909 | Carcinogencity: | 0.442 |
| Eye Corrosion: | 0.015 | Eye Irritation: | 0.925 |
| Respiratory Toxicity: | 0.628 |
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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 | ||
| ENC000746 |  |
0.692 | D0A3HB |  |
0.511 | ||
| ENC000365 |  |
0.386 | D06GIP |  |
0.400 | ||
| ENC005533 |  |
0.358 | D0N0OU |  |
0.333 | ||
| ENC004823 |  |
0.358 | D02EZM |  |
0.303 | ||
| ENC004317 |  |
0.351 | D0I8FI |  |
0.298 | ||
| ENC000404 |  |
0.349 | D04EYC |  |
0.294 | ||
| ENC000060 |  |
0.349 | D06IXT |  |
0.290 | ||
| ENC004796 |  |
0.345 | D0U3DU |  |
0.288 | ||
| ENC000347 |  |
0.340 | D0Z1WA |  |
0.282 | ||
| ENC000690 |  |
0.340 | D08HUC |  |
0.274 | ||