NPs Basic Information
|
Name |
3-Acetylgliocladic acid
|
| Molecular Formula | C16H24O5 | |
| IUPAC Name* |
(E)-2-(acetyloxymethyl)-3-[(1R,6R)-3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-yl]prop-2-enoic acid
|
|
| SMILES |
CC(C)[C@H]1CCC(=C[C@@H]1/C=C(\COC(=O)C)/C(=O)O)CO
|
|
| InChI |
InChI=1S/C16H24O5/c1-10(2)15-5-4-12(8-17)6-13(15)7-14(16(19)20)9-21-11(3)18/h6-7,10,13,15,17H,4-5,8-9H2,1-3H3,(H,19,20)/b14-7+/t13-,15-/m1/s1
|
|
| InChIKey |
BTCRLEWCNSALFZ-ZWJJSVNDSA-N
|
|
| Synonyms |
3-acetylgliocladic acid; CHEMBL4455371
|
|
| CAS | NA | |
| PubChem CID | 145720747 | |
| ChEMBL ID | CHEMBL4455371 |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 296.36 | ALogp: | 1.7 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 83.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 21 | QED Weighted: | 0.447 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.002 | MDCK Permeability: | 0.00001850 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.184 | 20% Bioavailability (F20%): | 0.873 |
| 30% Bioavailability (F30%): | 0.439 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.761 | Plasma Protein Binding (PPB): | 76.71% |
| Volume Distribution (VD): | 0.43 | Fu: | 30.71% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.037 | CYP1A2-substrate: | 0.078 |
| CYP2C19-inhibitor: | 0.019 | CYP2C19-substrate: | 0.15 |
| CYP2C9-inhibitor: | 0.051 | CYP2C9-substrate: | 0.12 |
| CYP2D6-inhibitor: | 0.013 | CYP2D6-substrate: | 0.108 |
| CYP3A4-inhibitor: | 0.041 | CYP3A4-substrate: | 0.3 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 3.013 | Half-life (T1/2): | 0.884 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.016 | Human Hepatotoxicity (H-HT): | 0.925 |
| Drug-inuced Liver Injury (DILI): | 0.91 | AMES Toxicity: | 0.529 |
| Rat Oral Acute Toxicity: | 0.078 | Maximum Recommended Daily Dose: | 0.89 |
| Skin Sensitization: | 0.95 | Carcinogencity: | 0.761 |
| Eye Corrosion: | 0.483 | Eye Irritation: | 0.951 |
| Respiratory Toxicity: | 0.422 |
——————————————————————————————————————————
*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 | ||
| ENC004062 |  |
0.739 | D02CNR |  |
0.243 | ||
| ENC002569 |  |
0.705 | D0X4RS |  |
0.239 | ||
| ENC003999 |  |
0.420 | D02CJX |  |
0.236 | ||
| ENC003589 |  |
0.398 | D0Q6DX |  |
0.234 | ||
| ENC002578 |  |
0.392 | D06PSS |  |
0.224 | ||
| ENC004003 |  |
0.378 | D0O5NK |  |
0.223 | ||
| ENC004921 |  |
0.349 | D03KYG |  |
0.221 | ||
| ENC004919 |  |
0.348 | D09WYX |  |
0.220 | ||
| ENC000762 |  |
0.308 | D01ZEC |  |
0.216 | ||
| ENC000763 |  |
0.308 | D04CSZ |  |
0.214 | ||