NPs Basic Information
|
Name |
(E)-7-deoxy-7,8-didehydro-12-hydroxysydonic acid
|
| Molecular Formula | C15H20O4 | |
| IUPAC Name* |
3-hydroxy-4-[(E)-7-hydroxy-6-methylhept-2-en-2-yl]benzoic acid
|
|
| SMILES |
CC(CC/C=C(\C)/C1=C(C=C(C=C1)C(=O)O)O)CO
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|
| InChI |
InChI=1S/C15H20O4/c1-10(9-16)4-3-5-11(2)13-7-6-12(15(18)19)8-14(13)17/h5-8,10,16-17H,3-4,9H2,1-2H3,(H,18,19)/b11-5+
|
|
| InChIKey |
OBFGWJDPNCOFSV-VZUCSPMQSA-N
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|
| Synonyms |
(E)-7-deoxy-7,8-didehydro-12-hydroxysydonic acid
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|
| CAS | NA | |
| PubChem CID | 146684349 | |
| 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: | 264.32 | ALogp: | 3.1 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 77.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 19 | QED Weighted: | 0.732 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.75 | MDCK Permeability: | 0.00000408 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.941 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.202 | Plasma Protein Binding (PPB): | 76.40% |
| Volume Distribution (VD): | 0.315 | Fu: | 31.39% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.292 | CYP1A2-substrate: | 0.356 |
| CYP2C19-inhibitor: | 0.037 | CYP2C19-substrate: | 0.052 |
| CYP2C9-inhibitor: | 0.149 | CYP2C9-substrate: | 0.133 |
| CYP2D6-inhibitor: | 0.049 | CYP2D6-substrate: | 0.115 |
| CYP3A4-inhibitor: | 0.057 | CYP3A4-substrate: | 0.083 |
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ADMET: Excretion
| Clearance (CL): | 3.304 | Half-life (T1/2): | 0.91 |
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ADMET: Toxicity
| hERG Blockers: | 0.021 | Human Hepatotoxicity (H-HT): | 0.646 |
| Drug-inuced Liver Injury (DILI): | 0.961 | AMES Toxicity: | 0.005 |
| Rat Oral Acute Toxicity: | 0.197 | Maximum Recommended Daily Dose: | 0.033 |
| Skin Sensitization: | 0.136 | Carcinogencity: | 0.033 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.396 |
| Respiratory Toxicity: | 0.183 |
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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 | ||
| ENC004195 |  |
1.000 | D01WJL |  |
0.356 | ||
| ENC003717 |  |
0.656 | D0C4YC |  |
0.311 | ||
| ENC004194 |  |
0.645 | D08HVR |  |
0.294 | ||
| ENC002786 |  |
0.565 | D0BA6T |  |
0.286 | ||
| ENC004442 |  |
0.552 | D0S2BT |  |
0.286 | ||
| ENC005624 |  |
0.552 | D0V9EN |  |
0.284 | ||
| ENC005625 |  |
0.485 | D07HBX |  |
0.279 | ||
| ENC004987 |  |
0.468 | D0P7JZ |  |
0.274 | ||
| ENC001090 |  |
0.468 | D03LGG |  |
0.273 | ||
| ENC002564 |  |
0.464 | D0U5CE |  |
0.273 | ||