NPs Basic Information
|
Name |
Clearanol A
|
| Molecular Formula | C11H14O5 | |
| IUPAC Name* |
6-[(3R)-3-hydroxybut-1-en-2-yl]-5-(hydroxymethyl)-4-methoxypyran-2-one
|
|
| SMILES |
C[C@H](C(=C)C1=C(C(=CC(=O)O1)OC)CO)O
|
|
| InChI |
InChI=1S/C11H14O5/c1-6(7(2)13)11-8(5-12)9(15-3)4-10(14)16-11/h4,7,12-13H,1,5H2,2-3H3/t7-/m1/s1
|
|
| InChIKey |
WCSOSFHNBSGWPA-SSDOTTSWSA-N
|
|
| Synonyms |
Clearanol A
|
|
| CAS | NA | |
| PubChem CID | 52316412 | |
| 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: | 226.23 | ALogp: | -0.3 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 76.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 16 | QED Weighted: | 0.798 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.987 | MDCK Permeability: | 0.00002490 |
| Pgp-inhibitor: | 0.049 | Pgp-substrate: | 0.006 |
| Human Intestinal Absorption (HIA): | 0.032 | 20% Bioavailability (F20%): | 0.01 |
| 30% Bioavailability (F30%): | 0.792 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.022 | Plasma Protein Binding (PPB): | 47.00% |
| Volume Distribution (VD): | 1.363 | Fu: | 57.85% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.466 | CYP1A2-substrate: | 0.444 |
| CYP2C19-inhibitor: | 0.024 | CYP2C19-substrate: | 0.129 |
| CYP2C9-inhibitor: | 0.025 | CYP2C9-substrate: | 0.2 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.285 |
| CYP3A4-inhibitor: | 0.007 | CYP3A4-substrate: | 0.214 |
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ADMET: Excretion
| Clearance (CL): | 5.77 | Half-life (T1/2): | 0.875 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.224 |
| Drug-inuced Liver Injury (DILI): | 0.769 | AMES Toxicity: | 0.237 |
| Rat Oral Acute Toxicity: | 0.358 | Maximum Recommended Daily Dose: | 0.102 |
| Skin Sensitization: | 0.32 | Carcinogencity: | 0.146 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.233 |
| Respiratory Toxicity: | 0.891 |
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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 | ||
| ENC001982 |  |
0.577 | D02XJY |  |
0.247 | ||
| ENC005637 |  |
0.544 | D09GYT |  |
0.242 | ||
| ENC003466 |  |
0.517 | D06REO |  |
0.232 | ||
| ENC003311 |  |
0.469 | D0E9CD |  |
0.220 | ||
| ENC005636 |  |
0.467 | D0DJ1B |  |
0.219 | ||
| ENC003971 |  |
0.439 | D03LGG |  |
0.212 | ||
| ENC001413 |  |
0.436 | D0U5CE |  |
0.212 | ||
| ENC003263 |  |
0.414 | D0QD1G |  |
0.212 | ||
| ENC005957 |  |
0.404 | D07MUN |  |
0.210 | ||
| ENC003262 |  |
0.404 | D06GCK |  |
0.207 | ||