NPs Basic Information
|
Name |
Anodendroic acid
|
| Molecular Formula | C12H14O4 | |
| IUPAC Name* |
(2R)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-carboxylic acid
|
|
| SMILES |
CC(C)([C@H]1CC2=C(O1)C=CC(=C2)C(=O)O)O
|
|
| InChI |
InChI=1S/C12H14O4/c1-12(2,15)10-6-8-5-7(11(13)14)3-4-9(8)16-10/h3-5,10,15H,6H2,1-2H3,(H,13,14)/t10-/m1/s1
|
|
| InChIKey |
SJPHNOVSXSGUAF-SNVBAGLBSA-N
|
|
| Synonyms |
Anodendroic acid; 41060-18-8
|
|
| CAS | NA | |
| PubChem CID | 101417744 | |
| 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: | 222.24 | ALogp: | 1.5 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 16 | QED Weighted: | 0.803 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.314 | MDCK Permeability: | 0.00001550 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.022 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.195 | Plasma Protein Binding (PPB): | 76.05% |
| Volume Distribution (VD): | 0.218 | Fu: | 22.17% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.072 | CYP1A2-substrate: | 0.098 |
| CYP2C19-inhibitor: | 0.025 | CYP2C19-substrate: | 0.058 |
| CYP2C9-inhibitor: | 0.07 | CYP2C9-substrate: | 0.168 |
| CYP2D6-inhibitor: | 0.034 | CYP2D6-substrate: | 0.101 |
| CYP3A4-inhibitor: | 0.021 | CYP3A4-substrate: | 0.11 |
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ADMET: Excretion
| Clearance (CL): | 4.847 | Half-life (T1/2): | 0.889 |
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ADMET: Toxicity
| hERG Blockers: | 0.032 | Human Hepatotoxicity (H-HT): | 0.636 |
| Drug-inuced Liver Injury (DILI): | 0.947 | AMES Toxicity: | 0.096 |
| Rat Oral Acute Toxicity: | 0.335 | Maximum Recommended Daily Dose: | 0.164 |
| Skin Sensitization: | 0.113 | Carcinogencity: | 0.841 |
| Eye Corrosion: | 0.006 | Eye Irritation: | 0.777 |
| Respiratory Toxicity: | 0.019 |
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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 | ||
| ENC002986 |  |
0.647 | D0C4YC |  |
0.286 | ||
| ENC005448 |  |
0.479 | D01WJL |  |
0.286 | ||
| ENC005626 |  |
0.426 | D0BA6T |  |
0.281 | ||
| ENC002504 |  |
0.406 | D0P7JZ |  |
0.269 | ||
| ENC005711 |  |
0.403 | D02XSA |  |
0.268 | ||
| ENC001626 |  |
0.400 | D0EJ6O |  |
0.268 | ||
| ENC004985 |  |
0.394 | D05VIX |  |
0.264 | ||
| ENC004350 |  |
0.393 | D06YPU |  |
0.262 | ||
| ENC000296 |  |
0.389 | D0Y6KO |  |
0.254 | ||
| ENC005620 |  |
0.389 | D0BC2E |  |
0.253 | ||