NPs Basic Information
|
Name |
Colletotric C
|
| Molecular Formula | C21H24O7 | |
| IUPAC Name* |
(5-hydroxy-4-methoxycarbonyl-2,3-dimethylphenyl) 3-hydroxy-5-methoxy-2,4,6-trimethylbenzoate
|
|
| SMILES |
CC1=C(C=C(C(=C1C)C(=O)OC)O)OC(=O)C2=C(C(=C(C(=C2C)OC)C)O)C
|
|
| InChI |
InChI=1S/C21H24O7/c1-9-10(2)17(20(24)27-7)14(22)8-15(9)28-21(25)16-11(3)18(23)13(5)19(26-6)12(16)4/h8,22-23H,1-7H3
|
|
| InChIKey |
CLIYOLFLOPITAS-UHFFFAOYSA-N
|
|
| Synonyms |
Colletotric C
|
|
| CAS | NA | |
| PubChem CID | 146683485 | |
| 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: | 388.4 | ALogp: | 4.8 |
| HBD: | 2 | HBA: | 7 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 102.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 28 | QED Weighted: | 0.592 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.037 | MDCK Permeability: | 0.00002000 |
| Pgp-inhibitor: | 0.02 | Pgp-substrate: | 0.179 |
| Human Intestinal Absorption (HIA): | 0.11 | 20% Bioavailability (F20%): | 0.172 |
| 30% Bioavailability (F30%): | 0.034 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.015 | Plasma Protein Binding (PPB): | 98.13% |
| Volume Distribution (VD): | 0.376 | Fu: | 2.70% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.425 | CYP1A2-substrate: | 0.959 |
| CYP2C19-inhibitor: | 0.572 | CYP2C19-substrate: | 0.596 |
| CYP2C9-inhibitor: | 0.72 | CYP2C9-substrate: | 0.798 |
| CYP2D6-inhibitor: | 0.039 | CYP2D6-substrate: | 0.413 |
| CYP3A4-inhibitor: | 0.318 | CYP3A4-substrate: | 0.251 |
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ADMET: Excretion
| Clearance (CL): | 11.515 | Half-life (T1/2): | 0.583 |
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ADMET: Toxicity
| hERG Blockers: | 0.002 | Human Hepatotoxicity (H-HT): | 0.04 |
| Drug-inuced Liver Injury (DILI): | 0.318 | AMES Toxicity: | 0.058 |
| Rat Oral Acute Toxicity: | 0.241 | Maximum Recommended Daily Dose: | 0.479 |
| Skin Sensitization: | 0.41 | Carcinogencity: | 0.024 |
| Eye Corrosion: | 0.015 | Eye Irritation: | 0.954 |
| Respiratory Toxicity: | 0.188 |
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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 | ||
| ENC004140 |  |
0.645 | D0WY9N |  |
0.320 | ||
| ENC005301 |  |
0.587 | D06GCK |  |
0.279 | ||
| ENC003651 |  |
0.514 | D0L5FY |  |
0.272 | ||
| ENC003695 |  |
0.509 | D05QDC |  |
0.257 | ||
| ENC002078 |  |
0.509 | D0B1IP |  |
0.254 | ||
| ENC003680 |  |
0.486 | D04OSE |  |
0.239 | ||
| ENC002085 |  |
0.475 | D0WN0U |  |
0.239 | ||
| ENC004139 |  |
0.442 | D0Q0PR |  |
0.239 | ||
| ENC003732 |  |
0.440 | D00WVW |  |
0.236 | ||
| ENC000992 |  |
0.438 | D0Z7KE |  |
0.235 | ||