NPs Basic Information
|
Name |
7-Deoxy-7,14-didehydro-12-hydroxysydonic acid
|
| Molecular Formula | C15H20O4 | |
| IUPAC Name* |
3-hydroxy-4-(7-hydroxy-6-methylhept-1-en-2-yl)benzoic acid
|
|
| SMILES |
CC(CCCC(=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/h6-8,10,16-17H,2-5,9H2,1H3,(H,18,19)
|
|
| InChIKey |
XVDTVGCSKNNQAD-UHFFFAOYSA-N
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|
| Synonyms |
7-deoxy-7,14-didehydro-12-hydroxysydonic acid
|
|
| CAS | NA | |
| PubChem CID | 146684347 | |
| 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: | 3.4 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 77.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 19 | QED Weighted: | 0.701 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.819 | MDCK Permeability: | 0.00000518 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.204 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.174 | Plasma Protein Binding (PPB): | 81.12% |
| Volume Distribution (VD): | 0.51 | Fu: | 20.96% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.34 | CYP1A2-substrate: | 0.119 |
| CYP2C19-inhibitor: | 0.044 | CYP2C19-substrate: | 0.05 |
| CYP2C9-inhibitor: | 0.38 | CYP2C9-substrate: | 0.1 |
| CYP2D6-inhibitor: | 0.286 | CYP2D6-substrate: | 0.113 |
| CYP3A4-inhibitor: | 0.039 | CYP3A4-substrate: | 0.068 |
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ADMET: Excretion
| Clearance (CL): | 3.582 | Half-life (T1/2): | 0.908 |
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ADMET: Toxicity
| hERG Blockers: | 0.032 | Human Hepatotoxicity (H-HT): | 0.605 |
| Drug-inuced Liver Injury (DILI): | 0.972 | AMES Toxicity: | 0.013 |
| Rat Oral Acute Toxicity: | 0.122 | Maximum Recommended Daily Dose: | 0.028 |
| Skin Sensitization: | 0.331 | Carcinogencity: | 0.109 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.159 |
| Respiratory Toxicity: | 0.318 |
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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 | ||
| ENC005625 |  |
0.656 | D01WJL |  |
0.356 | ||
| ENC004195 |  |
0.645 | D0C4YC |  |
0.311 | ||
| ENC004196 |  |
0.645 | D08HVR |  |
0.294 | ||
| ENC005624 |  |
0.600 | D0BA6T |  |
0.286 | ||
| ENC004442 |  |
0.600 | D0S2BT |  |
0.286 | ||
| ENC002943 |  |
0.565 | D0A5CM |  |
0.280 | ||
| ENC002688 |  |
0.485 | D07HBX |  |
0.279 | ||
| ENC005623 |  |
0.478 | D0P7JZ |  |
0.274 | ||
| ENC005622 |  |
0.478 | D03LGG |  |
0.273 | ||
| ENC002564 |  |
0.464 | D0U5CE |  |
0.273 | ||