NPs Basic Information
|
Name |
methyl 2-(4-hydroxybenzyl)-1,7-dihydroxy-6-(3-methylbut-2-enyl)-1H-indene-1-carboxylate
|
| Molecular Formula | C23H24O5 | |
| IUPAC Name* |
methyl1,7-dihydroxy-2-[(4-hydroxyphenyl)methyl]-6-(3-methylbut-2-enyl)indene-1-carboxylate
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|
| SMILES |
COC(=O)C1(O)C(Cc2ccc(O)cc2)=Cc2ccc(CC=C(C)C)c(O)c21
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|
| InChI |
InChI=1S/C23H24O5/c1-14(2)4-7-16-8-9-17-13-18(12-15-5-10-19(24)11-6-15)23(27,22(26)28-3)20(17)21(16)25/h4-6,8-11,13,24-25,27H,7,12H2,1-3H3
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|
| InChIKey |
LSZXZKKRWFOJOL-UHFFFAOYSA-N
|
|
| Synonyms |
NA
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|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 380.44 | ALogp: | 3.6 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 28 | QED Weighted: | 0.531 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.782 | MDCK Permeability: | 0.00002070 |
| Pgp-inhibitor: | 0.048 | Pgp-substrate: | 0.07 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.058 |
| 30% Bioavailability (F30%): | 0.005 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.041 | Plasma Protein Binding (PPB): | 98.50% |
| Volume Distribution (VD): | 0.516 | Fu: | 0.85% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.257 | CYP1A2-substrate: | 0.217 |
| CYP2C19-inhibitor: | 0.942 | CYP2C19-substrate: | 0.659 |
| CYP2C9-inhibitor: | 0.888 | CYP2C9-substrate: | 0.937 |
| CYP2D6-inhibitor: | 0.437 | CYP2D6-substrate: | 0.581 |
| CYP3A4-inhibitor: | 0.648 | CYP3A4-substrate: | 0.85 |
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ADMET: Excretion
| Clearance (CL): | 6.585 | Half-life (T1/2): | 0.814 |
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ADMET: Toxicity
| hERG Blockers: | 0.049 | Human Hepatotoxicity (H-HT): | 0.384 |
| Drug-inuced Liver Injury (DILI): | 0.63 | AMES Toxicity: | 0.52 |
| Rat Oral Acute Toxicity: | 0.12 | Maximum Recommended Daily Dose: | 0.315 |
| Skin Sensitization: | 0.219 | Carcinogencity: | 0.311 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.017 |
| Respiratory Toxicity: | 0.289 |
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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 | ||
| ENC000875 |  |
0.528 | D0J7RK |  |
0.311 | ||
| ENC002729 |  |
0.528 | D00LFB |  |
0.308 | ||
| ENC003113 |  |
0.500 | D0Y2NE |  |
0.304 | ||
| ENC005357 |  |
0.490 | D0Q9ON |  |
0.303 | ||
| ENC003410 |  |
0.487 | D09ZQN |  |
0.291 | ||
| ENC005358 |  |
0.486 | D06KYN |  |
0.291 | ||
| ENC004319 |  |
0.476 | D04XEG |  |
0.290 | ||
| ENC005247 |  |
0.473 | D0Q0PR |  |
0.281 | ||
| ENC003356 |  |
0.448 | D0B3QM |  |
0.281 | ||
| ENC005297 |  |
0.440 | D0Q1IT |  |
0.278 | ||