NPs Basic Information
|
Name |
Hydroxymethyl colchicine
|
| Molecular Formula | C23H27NO7 | |
| IUPAC Name* |
N-(hydroxymethyl)-N-(1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)acetamide
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|
| SMILES |
CC(=O)N(CO)C1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC
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|
| InChI |
InChI=1S/C23H27NO7/c1-13(26)24(12-25)17-8-6-14-10-20(29-3)22(30-4)23(31-5)21(14)15-7-9-19(28-2)18(27)11-16(15)17/h7,9-11,17,25H,6,8,12H2,1-5H3
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|
| InChIKey |
CCVDIPZDBIQYDD-UHFFFAOYSA-N
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|
| Synonyms |
Hydroxymethyl colchicine; N-(Hydroxymethyl)-N-(1,2,3,10-tetramethoxy-9-oxo-5,6,7,9-tetrahydrobenzo[a]heptalen-7-yl)acetamide #
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|
| CAS | NA | |
| PubChem CID | 629638 | |
| 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: | 429.5 | ALogp: | 0.7 |
| HBD: | 1 | HBA: | 7 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 94.5 | Aromatic Rings: | 3 |
| Heavy Atoms: | 31 | QED Weighted: | 0.704 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.656 | MDCK Permeability: | 0.00001560 |
| Pgp-inhibitor: | 0.818 | Pgp-substrate: | 0.457 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.048 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.874 | Plasma Protein Binding (PPB): | 79.59% |
| Volume Distribution (VD): | 0.621 | Fu: | 13.97% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.059 | CYP1A2-substrate: | 0.934 |
| CYP2C19-inhibitor: | 0.064 | CYP2C19-substrate: | 0.897 |
| CYP2C9-inhibitor: | 0.026 | CYP2C9-substrate: | 0.736 |
| CYP2D6-inhibitor: | 0.011 | CYP2D6-substrate: | 0.314 |
| CYP3A4-inhibitor: | 0.157 | CYP3A4-substrate: | 0.907 |
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ADMET: Excretion
| Clearance (CL): | 2.098 | Half-life (T1/2): | 0.461 |
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ADMET: Toxicity
| hERG Blockers: | 0.022 | Human Hepatotoxicity (H-HT): | 0.611 |
| Drug-inuced Liver Injury (DILI): | 0.317 | AMES Toxicity: | 0.256 |
| Rat Oral Acute Toxicity: | 0.033 | Maximum Recommended Daily Dose: | 0.553 |
| Skin Sensitization: | 0.057 | Carcinogencity: | 0.023 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.012 |
| Respiratory Toxicity: | 0.013 |
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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 | ||
| ENC000523 |  |
0.620 | D09DHY |  |
0.755 | ||
| ENC000701 |  |
0.387 | D02LZB |  |
0.720 | ||
| ENC005314 |  |
0.385 | D01FFA |  |
0.407 | ||
| ENC004184 |  |
0.363 | D06GCK |  |
0.351 | ||
| ENC004185 |  |
0.363 | D0S9QA |  |
0.351 | ||
| ENC005937 |  |
0.360 | D04TDQ |  |
0.349 | ||
| ENC005036 |  |
0.354 | D0A8FB |  |
0.336 | ||
| ENC005931 |  |
0.354 | D0NJ3V |  |
0.322 | ||
| ENC005977 |  |
0.353 | D0L1JW |  |
0.320 | ||
| ENC005936 |  |
0.350 | D0D4HN |  |
0.318 | ||