NPs Basic Information
|
Name |
Eutyscoparol E
|
| Molecular Formula | C11H12O3 | |
| IUPAC Name* |
(1R,9S,10S)-10-methyl-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-3-ol
|
|
| SMILES |
C[C@H]1[C@@H]2CC3=C([C@H](O1)O2)C(=CC=C3)O
|
|
| InChI |
InChI=1S/C11H12O3/c1-6-9-5-7-3-2-4-8(12)10(7)11(13-6)14-9/h2-4,6,9,11-12H,5H2,1H3/t6-,9-,11+/m0/s1
|
|
| InChIKey |
ZJSWNJFOIQAGEG-DQBIJJQNSA-N
|
|
| Synonyms |
Eutyscoparol E
|
|
| CAS | NA | |
| PubChem CID | 156582450 | |
| 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: | 192.21 | ALogp: | 1.5 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 38.7 | Aromatic Rings: | 3 |
| Heavy Atoms: | 14 | QED Weighted: | 0.685 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.624 | MDCK Permeability: | 0.00001680 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.065 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.019 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.843 | Plasma Protein Binding (PPB): | 55.11% |
| Volume Distribution (VD): | 1.888 | Fu: | 25.22% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.088 | CYP1A2-substrate: | 0.713 |
| CYP2C19-inhibitor: | 0.236 | CYP2C19-substrate: | 0.831 |
| CYP2C9-inhibitor: | 0.125 | CYP2C9-substrate: | 0.774 |
| CYP2D6-inhibitor: | 0.086 | CYP2D6-substrate: | 0.648 |
| CYP3A4-inhibitor: | 0.027 | CYP3A4-substrate: | 0.37 |
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ADMET: Excretion
| Clearance (CL): | 8.803 | Half-life (T1/2): | 0.686 |
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ADMET: Toxicity
| hERG Blockers: | 0.016 | Human Hepatotoxicity (H-HT): | 0.187 |
| Drug-inuced Liver Injury (DILI): | 0.719 | AMES Toxicity: | 0.959 |
| Rat Oral Acute Toxicity: | 0.741 | Maximum Recommended Daily Dose: | 0.928 |
| Skin Sensitization: | 0.907 | Carcinogencity: | 0.764 |
| Eye Corrosion: | 0.193 | Eye Irritation: | 0.984 |
| Respiratory Toxicity: | 0.864 |
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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 | ||
| ENC004316 |  |
0.418 | D0H6QU |  |
0.260 | ||
| ENC003459 |  |
0.407 | D09OQV |  |
0.238 | ||
| ENC000584 |  |
0.407 | D0W9ZF |  |
0.237 | ||
| ENC000856 |  |
0.407 | D0WE3O |  |
0.235 | ||
| ENC002082 |  |
0.407 | D05SHK |  |
0.220 | ||
| ENC004795 |  |
0.407 | D04JHN |  |
0.220 | ||
| ENC002689 |  |
0.386 | D07HBX |  |
0.218 | ||
| ENC005240 |  |
0.386 | D0P6VV |  |
0.213 | ||
| ENC002975 |  |
0.357 | D0A3HB |  |
0.213 | ||
| ENC005856 |  |
0.357 | D06GIP |  |
0.211 | ||