NPs Basic Information
|
Name |
Alternariol-3,9-dimethyl ether
|
| Molecular Formula | C16H14O5 | |
| IUPAC Name* |
7-hydroxy-3,9-dimethoxy-1-methylbenzo[c]chromen-6-one
|
|
| SMILES |
CC1=CC(=CC2=C1C3=C(C(=CC(=C3)OC)O)C(=O)O2)OC
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|
| InChI |
InChI=1S/C16H14O5/c1-8-4-9(19-2)7-13-14(8)11-5-10(20-3)6-12(17)15(11)16(18)21-13/h4-7,17H,1-3H3
|
|
| InChIKey |
QPXNGPAKICJSFR-UHFFFAOYSA-N
|
|
| Synonyms |
Alternariol-3,9-dimethyl ether; J3.646.103I
|
|
| CAS | NA | |
| PubChem CID | 132574802 | |
| 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: | 286.28 | ALogp: | 3.5 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 65.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 21 | QED Weighted: | 0.573 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.899 | MDCK Permeability: | 0.00001940 |
| Pgp-inhibitor: | 0.037 | Pgp-substrate: | 0.153 |
| Human Intestinal Absorption (HIA): | 0.015 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.975 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.024 | Plasma Protein Binding (PPB): | 89.86% |
| Volume Distribution (VD): | 0.802 | Fu: | 10.92% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.982 | CYP1A2-substrate: | 0.959 |
| CYP2C19-inhibitor: | 0.8 | CYP2C19-substrate: | 0.429 |
| CYP2C9-inhibitor: | 0.656 | CYP2C9-substrate: | 0.943 |
| CYP2D6-inhibitor: | 0.733 | CYP2D6-substrate: | 0.926 |
| CYP3A4-inhibitor: | 0.519 | CYP3A4-substrate: | 0.15 |
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ADMET: Excretion
| Clearance (CL): | 5.117 | Half-life (T1/2): | 0.317 |
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ADMET: Toxicity
| hERG Blockers: | 0.016 | Human Hepatotoxicity (H-HT): | 0.57 |
| Drug-inuced Liver Injury (DILI): | 0.951 | AMES Toxicity: | 0.433 |
| Rat Oral Acute Toxicity: | 0.088 | Maximum Recommended Daily Dose: | 0.853 |
| Skin Sensitization: | 0.673 | Carcinogencity: | 0.027 |
| Eye Corrosion: | 0.351 | Eye Irritation: | 0.982 |
| Respiratory Toxicity: | 0.468 |
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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 | ||
| ENC004845 |  |
1.000 | D06GCK |  |
0.380 | ||
| ENC005808 |  |
0.766 | D0G4KG |  |
0.337 | ||
| ENC005191 |  |
0.766 | D04AIT |  |
0.318 | ||
| ENC004846 |  |
0.766 | D0B0AX |  |
0.302 | ||
| ENC001653 |  |
0.766 | D0K8KX |  |
0.297 | ||
| ENC002134 |  |
0.662 | D0FA2O |  |
0.296 | ||
| ENC002692 |  |
0.620 | D01XNB |  |
0.276 | ||
| ENC006013 |  |
0.611 | D0C6DT |  |
0.276 | ||
| ENC002516 |  |
0.597 | D07MGA |  |
0.266 | ||
| ENC001750 |  |
0.592 | D0D4HN |  |
0.265 | ||