NPs Basic Information
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Name |
2-Hydroxy-4-[[2,4-dihydroxy-6-nonylbenzoyl]oxy]-6-nonylbenzoic acid
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| Molecular Formula | C32H46O7 | |
| IUPAC Name* |
4-(2,4-dihydroxy-6-nonylbenzoyl)oxy-2-hydroxy-6-nonylbenzoic acid
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| SMILES |
CCCCCCCCCC1=C(C(=CC(=C1)O)O)C(=O)OC2=CC(=C(C(=C2)O)C(=O)O)CCCCCCCCC
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| InChI |
InChI=1S/C32H46O7/c1-3-5-7-9-11-13-15-17-23-19-25(33)21-27(34)30(23)32(38)39-26-20-24(29(31(36)37)28(35)22-26)18-16-14-12-10-8-6-4-2/h19-22,33-35H,3-18H2,1-2H3,(H,36,37)
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| InChIKey |
VQHXRVUNJDHQDJ-UHFFFAOYSA-N
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|
| Synonyms |
2-Hydroxy-4-[[2,4-dihydroxy-6-nonylbenzoyl]oxy]-6-nonylbenzoic acid
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| CAS | NA | |
| PubChem CID | 122211347 | |
| 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: | 542.7 | ALogp: | 12.1 |
| HBD: | 4 | HBA: | 7 |
| Rotatable Bonds: | 20 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 124.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 39 | QED Weighted: | 0.075 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.575 | MDCK Permeability: | 0.00001440 |
| Pgp-inhibitor: | 0.022 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.023 | 20% Bioavailability (F20%): | 1 |
| 30% Bioavailability (F30%): | 1 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.011 | Plasma Protein Binding (PPB): | 101.24% |
| Volume Distribution (VD): | 0.429 | Fu: | 0.33% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.482 | CYP1A2-substrate: | 0.146 |
| CYP2C19-inhibitor: | 0.67 | CYP2C19-substrate: | 0.051 |
| CYP2C9-inhibitor: | 0.137 | CYP2C9-substrate: | 0.766 |
| CYP2D6-inhibitor: | 0.807 | CYP2D6-substrate: | 0.116 |
| CYP3A4-inhibitor: | 0.135 | CYP3A4-substrate: | 0.006 |
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ADMET: Excretion
| Clearance (CL): | 2.582 | Half-life (T1/2): | 0.416 |
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ADMET: Toxicity
| hERG Blockers: | 0.549 | Human Hepatotoxicity (H-HT): | 0.19 |
| Drug-inuced Liver Injury (DILI): | 0.966 | AMES Toxicity: | 0.078 |
| Rat Oral Acute Toxicity: | 0.029 | Maximum Recommended Daily Dose: | 0.767 |
| Skin Sensitization: | 0.94 | Carcinogencity: | 0.031 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.912 |
| Respiratory Toxicity: | 0.603 |
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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 | ||
| ENC001482 |  |
0.722 | D07ILQ |  |
0.363 | ||
| ENC003334 |  |
0.546 | D0P1RL |  |
0.333 | ||
| ENC002894 |  |
0.544 | D0O1PH |  |
0.326 | ||
| ENC004641 |  |
0.494 | D0Z5SM |  |
0.325 | ||
| ENC004818 |  |
0.491 | D0T9TJ |  |
0.318 | ||
| ENC004642 |  |
0.457 | D00FGR |  |
0.314 | ||
| ENC000156 |  |
0.444 | D00AOJ |  |
0.313 | ||
| ENC003972 |  |
0.433 | D00STJ |  |
0.304 | ||
| ENC004670 |  |
0.415 | D00MLW |  |
0.304 | ||
| ENC004669 |  |
0.410 | D05ATI |  |
0.289 | ||