NPs Basic Information
|
Name |
O-Methylasparvenone
|
| Molecular Formula | C13H16O4 | |
| IUPAC Name* |
(4R)-7-ethyl-4,8-dihydroxy-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
|
|
| SMILES |
CCC1=C(C=C2[C@@H](CCC(=O)C2=C1O)O)OC
|
|
| InChI |
InChI=1S/C13H16O4/c1-3-7-11(17-2)6-8-9(14)4-5-10(15)12(8)13(7)16/h6,9,14,16H,3-5H2,1-2H3/t9-/m1/s1
|
|
| InChIKey |
NNATXEPYMGAPGR-SECBINFHSA-N
|
|
| Synonyms |
O-Methylasparvenone; 56495-98-8
|
|
| CAS | NA | |
| PubChem CID | 101294916 | |
| 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: | 236.26 | ALogp: | 1.9 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 17 | QED Weighted: | 0.828 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.61 | MDCK Permeability: | 0.00001550 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.008 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.02 |
| 30% Bioavailability (F30%): | 0.043 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.353 | Plasma Protein Binding (PPB): | 93.65% |
| Volume Distribution (VD): | 0.606 | Fu: | 6.02% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.592 | CYP1A2-substrate: | 0.809 |
| CYP2C19-inhibitor: | 0.059 | CYP2C19-substrate: | 0.424 |
| CYP2C9-inhibitor: | 0.194 | CYP2C9-substrate: | 0.493 |
| CYP2D6-inhibitor: | 0.384 | CYP2D6-substrate: | 0.451 |
| CYP3A4-inhibitor: | 0.304 | CYP3A4-substrate: | 0.335 |
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ADMET: Excretion
| Clearance (CL): | 13.579 | Half-life (T1/2): | 0.527 |
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ADMET: Toxicity
| hERG Blockers: | 0.025 | Human Hepatotoxicity (H-HT): | 0.128 |
| Drug-inuced Liver Injury (DILI): | 0.392 | AMES Toxicity: | 0.67 |
| Rat Oral Acute Toxicity: | 0.388 | Maximum Recommended Daily Dose: | 0.054 |
| Skin Sensitization: | 0.902 | Carcinogencity: | 0.381 |
| Eye Corrosion: | 0.01 | Eye Irritation: | 0.779 |
| Respiratory Toxicity: | 0.584 |
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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 | ||
| ENC001952 |  |
0.804 | D0J4IX |  |
0.286 | ||
| ENC003553 |  |
0.673 | D07MGA |  |
0.274 | ||
| ENC002782 |  |
0.649 | D09PJX |  |
0.264 | ||
| ENC004189 |  |
0.617 | D07MEH |  |
0.262 | ||
| ENC005719 |  |
0.500 | D02LZB |  |
0.247 | ||
| ENC002781 |  |
0.492 | D0YH0N |  |
0.244 | ||
| ENC002458 |  |
0.491 | D09TPF |  |
0.241 | ||
| ENC003000 |  |
0.474 | D09DHY |  |
0.235 | ||
| ENC003360 |  |
0.474 | D0E9CD |  |
0.226 | ||
| ENC004895 |  |
0.433 | D0X5KF |  |
0.225 | ||