NPs Basic Information
|
Name |
2-Chloro-3,7-dihydroxy-9-methoxy-1-methyl-6H-dibenzo[b,d]pyran-6-one
|
| Molecular Formula | C15H11ClO5 | |
| IUPAC Name* |
2-chloro-3,7-dihydroxy-9-methoxy-1-methylbenzo[c]chromen-6-one
|
|
| SMILES |
CC1=C(C(=CC2=C1C3=C(C(=CC(=C3)OC)O)C(=O)O2)O)Cl
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|
| InChI |
InChI=1S/C15H11ClO5/c1-6-12-8-3-7(20-2)4-9(17)13(8)15(19)21-11(12)5-10(18)14(6)16/h3-5,17-18H,1-2H3
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|
| InChIKey |
WMOJBLDBGQOTOS-UHFFFAOYSA-N
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|
| Synonyms |
2-Chloro-3,7-dihydroxy-9-methoxy-1-methyl-6H-dibenzo[b,d]pyran-6-one; palmariol B; CHEMBL3944011; CHEBI:141334; 2-chloro-3,7-dihydroxy-9-methoxy-1-methyl-6H-benzo[c]chromen-6-one
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|
| CAS | NA | |
| PubChem CID | 46833962 | |
| ChEMBL ID | CHEMBL3944011 |
*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: | 306.7 | ALogp: | 3.8 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 76.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 21 | QED Weighted: | 0.523 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.952 | MDCK Permeability: | 0.00001200 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.235 |
| Human Intestinal Absorption (HIA): | 0.034 | 20% Bioavailability (F20%): | 0.008 |
| 30% Bioavailability (F30%): | 0.853 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.012 | Plasma Protein Binding (PPB): | 97.56% |
| Volume Distribution (VD): | 0.524 | Fu: | 4.83% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.975 | CYP1A2-substrate: | 0.916 |
| CYP2C19-inhibitor: | 0.575 | CYP2C19-substrate: | 0.09 |
| CYP2C9-inhibitor: | 0.751 | CYP2C9-substrate: | 0.941 |
| CYP2D6-inhibitor: | 0.693 | CYP2D6-substrate: | 0.71 |
| CYP3A4-inhibitor: | 0.294 | CYP3A4-substrate: | 0.109 |
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ADMET: Excretion
| Clearance (CL): | 4.89 | Half-life (T1/2): | 0.415 |
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ADMET: Toxicity
| hERG Blockers: | 0.02 | Human Hepatotoxicity (H-HT): | 0.18 |
| Drug-inuced Liver Injury (DILI): | 0.971 | AMES Toxicity: | 0.369 |
| Rat Oral Acute Toxicity: | 0.064 | Maximum Recommended Daily Dose: | 0.935 |
| Skin Sensitization: | 0.864 | Carcinogencity: | 0.042 |
| Eye Corrosion: | 0.607 | Eye Irritation: | 0.973 |
| Respiratory Toxicity: | 0.519 |
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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 | ||
| ENC003471 |  |
0.762 | D06GCK |  |
0.370 | ||
| ENC003509 |  |
0.727 | D0K8KX |  |
0.345 | ||
| ENC001653 |  |
0.697 | D04AIT |  |
0.337 | ||
| ENC005808 |  |
0.697 | D07MGA |  |
0.297 | ||
| ENC005191 |  |
0.697 | D0FA2O |  |
0.284 | ||
| ENC004846 |  |
0.697 | D0G4KG |  |
0.279 | ||
| ENC003472 |  |
0.653 | D0R1RS |  |
0.248 | ||
| ENC002516 |  |
0.652 | D02TJS |  |
0.243 | ||
| ENC002609 |  |
0.623 | D0W7JZ |  |
0.233 | ||
| ENC005360 |  |
0.623 | D0G5UB |  |
0.232 | ||