NPs Basic Information
|
Name |
6,7-O,O-Dimethyl Neolambertellin
|
| Molecular Formula | C16H14O4 | |
| IUPAC Name* |
6,7-dimethoxy-3-methylbenzo[h]chromen-2-one
|
|
| SMILES |
CC1=CC2=CC(=C3C(=C2OC1=O)C=CC=C3OC)OC
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|
| InChI |
InChI=1S/C16H14O4/c1-9-7-10-8-13(19-3)14-11(15(10)20-16(9)17)5-4-6-12(14)18-2/h4-8H,1-3H3
|
|
| InChIKey |
NOOJRVCPCZRPJD-UHFFFAOYSA-N
|
|
| Synonyms |
CHEMBL2070829; 6,7-O,O-Dimethyl Neolambertellin
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|
| CAS | NA | |
| PubChem CID | 70682576 | |
| ChEMBL ID | CHEMBL2070829 |
*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: | 270.28 | ALogp: | 3.5 |
| HBD: | 0 | HBA: | 4 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 44.8 | Aromatic Rings: | 3 |
| Heavy Atoms: | 20 | QED Weighted: | 0.521 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.75 | MDCK Permeability: | 0.00004020 |
| Pgp-inhibitor: | 0.103 | Pgp-substrate: | 0.036 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.044 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.213 | Plasma Protein Binding (PPB): | 84.93% |
| Volume Distribution (VD): | 0.684 | Fu: | 12.22% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.976 | CYP1A2-substrate: | 0.967 |
| CYP2C19-inhibitor: | 0.897 | CYP2C19-substrate: | 0.762 |
| CYP2C9-inhibitor: | 0.653 | CYP2C9-substrate: | 0.907 |
| CYP2D6-inhibitor: | 0.345 | CYP2D6-substrate: | 0.914 |
| CYP3A4-inhibitor: | 0.747 | CYP3A4-substrate: | 0.26 |
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ADMET: Excretion
| Clearance (CL): | 6.998 | Half-life (T1/2): | 0.486 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.927 |
| Drug-inuced Liver Injury (DILI): | 0.962 | AMES Toxicity: | 0.456 |
| Rat Oral Acute Toxicity: | 0.084 | Maximum Recommended Daily Dose: | 0.73 |
| Skin Sensitization: | 0.54 | Carcinogencity: | 0.805 |
| Eye Corrosion: | 0.031 | Eye Irritation: | 0.538 |
| Respiratory Toxicity: | 0.486 |
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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 | ||
| ENC002901 |  |
0.758 | D06GCK |  |
0.389 | ||
| ENC001512 |  |
0.433 | D0G4KG |  |
0.380 | ||
| ENC002134 |  |
0.432 | D0NJ3V |  |
0.351 | ||
| ENC000982 |  |
0.429 | D0FA2O |  |
0.338 | ||
| ENC001770 |  |
0.425 | D0Y7TS |  |
0.310 | ||
| ENC002404 |  |
0.419 | D02LZB |  |
0.310 | ||
| ENC004990 |  |
0.417 | D01SAT |  |
0.309 | ||
| ENC001623 |  |
0.408 | D08SKH |  |
0.308 | ||
| ENC000962 |  |
0.407 | D0W8WB |  |
0.303 | ||
| ENC006013 |  |
0.407 | D0F7CS |  |
0.302 | ||