NPs Basic Information
|
Name |
Galiellalester
|
| Molecular Formula | C12H18O4 | |
| IUPAC Name* |
methyl (3R,3aS,6S,7aR)-3,3a-dihydroxy-6-methyl-1,2,3,6,7,7a-hexahydroindene-4-carboxylate
|
|
| SMILES |
C[C@H]1C[C@H]2CC[C@H]([C@]2(C(=C1)C(=O)OC)O)O
|
|
| InChI |
InChI=1S/C12H18O4/c1-7-5-8-3-4-10(13)12(8,15)9(6-7)11(14)16-2/h6-8,10,13,15H,3-5H2,1-2H3/t7-,8+,10+,12-/m0/s1
|
|
| InChIKey |
ORSSYGLEOAUGLC-PUJIEXKFSA-N
|
|
| Synonyms |
Galiellalester; CHEMBL4469321
|
|
| CAS | NA | |
| PubChem CID | 139586572 | |
| ChEMBL ID | CHEMBL4469321 |
*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: | 226.27 | ALogp: | 1.0 |
| 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: | 0.655 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.728 | MDCK Permeability: | 0.00002990 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.245 |
| Human Intestinal Absorption (HIA): | 0.022 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.34 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.897 | Plasma Protein Binding (PPB): | 66.44% |
| Volume Distribution (VD): | 0.95 | Fu: | 29.45% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.104 | CYP1A2-substrate: | 0.714 |
| CYP2C19-inhibitor: | 0.062 | CYP2C19-substrate: | 0.812 |
| CYP2C9-inhibitor: | 0.022 | CYP2C9-substrate: | 0.144 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.368 |
| CYP3A4-inhibitor: | 0.032 | CYP3A4-substrate: | 0.32 |
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ADMET: Excretion
| Clearance (CL): | 6.376 | Half-life (T1/2): | 0.599 |
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ADMET: Toxicity
| hERG Blockers: | 0.033 | Human Hepatotoxicity (H-HT): | 0.644 |
| Drug-inuced Liver Injury (DILI): | 0.106 | AMES Toxicity: | 0.007 |
| Rat Oral Acute Toxicity: | 0.411 | Maximum Recommended Daily Dose: | 0.816 |
| Skin Sensitization: | 0.891 | Carcinogencity: | 0.592 |
| Eye Corrosion: | 0.067 | Eye Irritation: | 0.907 |
| Respiratory Toxicity: | 0.944 |
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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 | ||
| ENC002140 |  |
0.439 | D04CSZ |  |
0.241 | ||
| ENC004799 |  |
0.351 | D0T7ZQ |  |
0.241 | ||
| ENC002061 |  |
0.328 | D0P0HT |  |
0.237 | ||
| ENC004004 |  |
0.300 | D04XPW |  |
0.235 | ||
| ENC004701 |  |
0.300 | D0IT2G |  |
0.229 | ||
| ENC005063 |  |
0.300 | D0FL5V |  |
0.229 | ||
| ENC003152 |  |
0.286 | D0CW1P |  |
0.229 | ||
| ENC004555 |  |
0.282 | D03HYX |  |
0.229 | ||
| ENC005798 |  |
0.281 | D07DVK |  |
0.229 | ||
| ENC003700 |  |
0.281 | D04DJN |  |
0.229 | ||