NPs Basic Information
|
Name |
Entonaemin A
|
| Molecular Formula | C21H22O8 | |
| IUPAC Name* |
[(6R,7R)-7-hydroxy-3-[(E)-3-hydroxyprop-1-enyl]-7-methyl-8-oxo-5,6-dihydro-1H-isochromen-6-yl] 2,4-dihydroxy-6-methylbenzoate
|
|
| SMILES |
CC1=CC(=CC(=C1C(=O)O[C@@H]2CC3=C(COC(=C3)/C=C/CO)C(=O)[C@]2(C)O)O)O
|
|
| InChI |
InChI=1S/C21H22O8/c1-11-6-13(23)9-16(24)18(11)20(26)29-17-8-12-7-14(4-3-5-22)28-10-15(12)19(25)21(17,2)27/h3-4,6-7,9,17,22-24,27H,5,8,10H2,1-2H3/b4-3+/t17-,21-/m1/s1
|
|
| InChIKey |
IJXINSBAHMLBBL-RIEYKTBPSA-N
|
|
| Synonyms |
Entonaemin A; MLS005941365; SMR004614079
|
|
| CAS | NA | |
| PubChem CID | 12179192 | |
| 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: | 402.4 | ALogp: | 1.4 |
| HBD: | 4 | HBA: | 8 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 134.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 29 | QED Weighted: | 0.562 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.213 | MDCK Permeability: | 0.00001440 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.607 |
| Human Intestinal Absorption (HIA): | 0.316 | 20% Bioavailability (F20%): | 0.964 |
| 30% Bioavailability (F30%): | 0.827 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.22 | Plasma Protein Binding (PPB): | 87.82% |
| Volume Distribution (VD): | 0.765 | Fu: | 15.12% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.721 | CYP1A2-substrate: | 0.167 |
| CYP2C19-inhibitor: | 0.098 | CYP2C19-substrate: | 0.06 |
| CYP2C9-inhibitor: | 0.422 | CYP2C9-substrate: | 0.912 |
| CYP2D6-inhibitor: | 0.643 | CYP2D6-substrate: | 0.136 |
| CYP3A4-inhibitor: | 0.823 | CYP3A4-substrate: | 0.262 |
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ADMET: Excretion
| Clearance (CL): | 6.248 | Half-life (T1/2): | 0.894 |
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ADMET: Toxicity
| hERG Blockers: | 0.016 | Human Hepatotoxicity (H-HT): | 0.914 |
| Drug-inuced Liver Injury (DILI): | 0.935 | AMES Toxicity: | 0.294 |
| Rat Oral Acute Toxicity: | 0.217 | Maximum Recommended Daily Dose: | 0.97 |
| Skin Sensitization: | 0.794 | Carcinogencity: | 0.794 |
| Eye Corrosion: | 0.007 | Eye Irritation: | 0.872 |
| Respiratory Toxicity: | 0.177 |
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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 | ||
| ENC002726 |  |
0.845 | D07MGA |  |
0.273 | ||
| ENC003837 |  |
0.818 | D08NQZ |  |
0.244 | ||
| ENC002132 |  |
0.804 | D02GAC |  |
0.239 | ||
| ENC002131 |  |
0.775 | D04AIT |  |
0.234 | ||
| ENC003304 |  |
0.633 | D0R6RC |  |
0.231 | ||
| ENC005503 |  |
0.582 | D0J2NK |  |
0.231 | ||
| ENC003450 |  |
0.569 | D0K8KX |  |
0.230 | ||
| ENC003451 |  |
0.569 | D05AFR |  |
0.230 | ||
| ENC003838 |  |
0.543 | D08LTU |  |
0.230 | ||
| ENC003449 |  |
0.543 | D02PMO |  |
0.222 | ||