NPs Basic Information
|
Name |
7-O Methyl Neolambertellin
|
| Molecular Formula | C15H12O4 | |
| IUPAC Name* |
6-hydroxy-7-methoxy-3-methylbenzo[h]chromen-2-one
|
|
| SMILES |
CC1=CC2=CC(=C3C(=C2OC1=O)C=CC=C3OC)O
|
|
| InChI |
InChI=1S/C15H12O4/c1-8-6-9-7-11(16)13-10(14(9)19-15(8)17)4-3-5-12(13)18-2/h3-7,16H,1-2H3
|
|
| InChIKey |
JLLXFNOWSDFBBS-UHFFFAOYSA-N
|
|
| Synonyms |
7-O Methyl Neolambertellin; CHEMBL2070828; BDBM50485547
|
|
| CAS | NA | |
| PubChem CID | 70690977 | |
| ChEMBL ID | CHEMBL2070828 |
*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: | 256.25 | ALogp: | 3.1 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 55.8 | Aromatic Rings: | 3 |
| Heavy Atoms: | 19 | QED Weighted: | 0.532 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.837 | MDCK Permeability: | 0.00002190 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.295 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.359 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.071 | Plasma Protein Binding (PPB): | 92.43% |
| Volume Distribution (VD): | 0.551 | Fu: | 8.78% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.984 | CYP1A2-substrate: | 0.933 |
| CYP2C19-inhibitor: | 0.776 | CYP2C19-substrate: | 0.229 |
| CYP2C9-inhibitor: | 0.631 | CYP2C9-substrate: | 0.903 |
| CYP2D6-inhibitor: | 0.62 | CYP2D6-substrate: | 0.856 |
| CYP3A4-inhibitor: | 0.589 | CYP3A4-substrate: | 0.17 |
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ADMET: Excretion
| Clearance (CL): | 6.438 | Half-life (T1/2): | 0.542 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.914 |
| Drug-inuced Liver Injury (DILI): | 0.97 | AMES Toxicity: | 0.366 |
| Rat Oral Acute Toxicity: | 0.12 | Maximum Recommended Daily Dose: | 0.874 |
| Skin Sensitization: | 0.659 | Carcinogencity: | 0.816 |
| Eye Corrosion: | 0.042 | Eye Irritation: | 0.811 |
| Respiratory Toxicity: | 0.627 |
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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 | ||
| ENC002897 |  |
0.758 | D06GCK |  |
0.356 | ||
| ENC003504 |  |
0.459 | D07MGA |  |
0.341 | ||
| ENC002134 |  |
0.449 | D0FA2O |  |
0.333 | ||
| ENC005716 |  |
0.446 | D0G4KG |  |
0.325 | ||
| ENC005717 |  |
0.446 | D08SKH |  |
0.320 | ||
| ENC001770 |  |
0.442 | D04AIT |  |
0.306 | ||
| ENC004990 |  |
0.435 | D0K8KX |  |
0.299 | ||
| ENC004046 |  |
0.431 | D0E9CD |  |
0.297 | ||
| ENC002516 |  |
0.429 | D0Z3DY |  |
0.295 | ||
| ENC006014 |  |
0.424 | D0H2ZW |  |
0.295 | ||