NPs Basic Information
|
Name |
Colletotric B
|
| Molecular Formula | C29H30O10 | |
| IUPAC Name* |
(5-hydroxy-4-methoxycarbonyl-2,3-dimethylphenyl) 3-(2,4-dihydroxy-6-methylbenzoyl)oxy-5-methoxy-2,4,6-trimethylbenzoate
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|
| SMILES |
CC1=CC(=CC(=C1C(=O)OC2=C(C(=C(C(=C2C)OC)C)C(=O)OC3=C(C(=C(C(=C3)O)C(=O)OC)C)C)C)O)O
|
|
| InChI |
InChI=1S/C29H30O10/c1-12-9-18(30)10-19(31)22(12)28(34)39-26-16(5)23(15(4)25(36-7)17(26)6)29(35)38-21-11-20(32)24(27(33)37-8)14(3)13(21)2/h9-11,30-32H,1-8H3
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|
| InChIKey |
FNAYBWNVXASWIF-UHFFFAOYSA-N
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|
| Synonyms |
Colletotric B
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|
| CAS | NA | |
| PubChem CID | 146683484 | |
| 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: | 538.5 | ALogp: | 6.8 |
| HBD: | 3 | HBA: | 10 |
| Rotatable Bonds: | 9 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 149.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 39 | QED Weighted: | 0.28 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.719 | MDCK Permeability: | 0.00001830 |
| Pgp-inhibitor: | 0.223 | Pgp-substrate: | 0.917 |
| Human Intestinal Absorption (HIA): | 0.589 | 20% Bioavailability (F20%): | 0.24 |
| 30% Bioavailability (F30%): | 0.093 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.001 | Plasma Protein Binding (PPB): | 99.09% |
| Volume Distribution (VD): | 0.386 | Fu: | 2.01% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.469 | CYP1A2-substrate: | 0.923 |
| CYP2C19-inhibitor: | 0.876 | CYP2C19-substrate: | 0.073 |
| CYP2C9-inhibitor: | 0.785 | CYP2C9-substrate: | 0.858 |
| CYP2D6-inhibitor: | 0.019 | CYP2D6-substrate: | 0.327 |
| CYP3A4-inhibitor: | 0.344 | CYP3A4-substrate: | 0.164 |
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ADMET: Excretion
| Clearance (CL): | 10.116 | Half-life (T1/2): | 0.546 |
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ADMET: Toxicity
| hERG Blockers: | 0.002 | Human Hepatotoxicity (H-HT): | 0.007 |
| Drug-inuced Liver Injury (DILI): | 0.463 | AMES Toxicity: | 0.058 |
| Rat Oral Acute Toxicity: | 0.226 | Maximum Recommended Daily Dose: | 0.91 |
| Skin Sensitization: | 0.82 | Carcinogencity: | 0.013 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.957 |
| Respiratory Toxicity: | 0.155 |
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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 | ||
| ENC005301 |  |
0.880 | D0WY9N |  |
0.265 | ||
| ENC004141 |  |
0.645 | D0I3XG |  |
0.264 | ||
| ENC002078 |  |
0.640 | D03RTK |  |
0.257 | ||
| ENC003680 |  |
0.639 | D06GCK |  |
0.246 | ||
| ENC003695 |  |
0.636 | D07MGA |  |
0.233 | ||
| ENC003651 |  |
0.585 | D09DHY |  |
0.228 | ||
| ENC002085 |  |
0.568 | D0Q0PR |  |
0.227 | ||
| ENC003758 |  |
0.528 | D04WJO |  |
0.226 | ||
| ENC000992 |  |
0.522 | D0L5FY |  |
0.220 | ||
| ENC003732 |  |
0.464 | D0V6OA |  |
0.220 | ||