NPs Basic Information
|
Name |
1,2-seco-trypacidin
|
| Molecular Formula | C18H18O7 | |
| IUPAC Name* |
methyl5-hydroxy-2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-3-methoxybenzoate
|
|
| SMILES |
COC(=O)c1cc(O)cc(OC)c1C(=O)c1c(O)cc(C)cc1OC
|
|
| InChI |
InChI=1S/C18H18O7/c1-9-5-12(20)16(13(6-9)23-2)17(21)15-11(18(22)25-4)7-10(19)8-14(15)24-3/h5-8,19-20H,1-4H3
|
|
| InChIKey |
XJOBKBUGVMLSEJ-UHFFFAOYSA-N
|
|
| Synonyms |
NA
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|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 346.34 | ALogp: | 2.4 |
| HBD: | 2 | HBA: | 7 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 102.3 | Aromatic Rings: | 2 |
| Heavy Atoms: | 25 | QED Weighted: | 0.633 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.879 | MDCK Permeability: | 0.00001530 |
| Pgp-inhibitor: | 0.015 | Pgp-substrate: | 0.009 |
| Human Intestinal Absorption (HIA): | 0.12 | 20% Bioavailability (F20%): | 0.009 |
| 30% Bioavailability (F30%): | 0.301 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.105 | Plasma Protein Binding (PPB): | 92.26% |
| Volume Distribution (VD): | 0.603 | Fu: | 7.65% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.946 | CYP1A2-substrate: | 0.94 |
| CYP2C19-inhibitor: | 0.565 | CYP2C19-substrate: | 0.126 |
| CYP2C9-inhibitor: | 0.654 | CYP2C9-substrate: | 0.875 |
| CYP2D6-inhibitor: | 0.538 | CYP2D6-substrate: | 0.746 |
| CYP3A4-inhibitor: | 0.791 | CYP3A4-substrate: | 0.241 |
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ADMET: Excretion
| Clearance (CL): | 13.078 | Half-life (T1/2): | 0.683 |
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ADMET: Toxicity
| hERG Blockers: | 0.03 | Human Hepatotoxicity (H-HT): | 0.072 |
| Drug-inuced Liver Injury (DILI): | 0.925 | AMES Toxicity: | 0.513 |
| Rat Oral Acute Toxicity: | 0.053 | Maximum Recommended Daily Dose: | 0.777 |
| Skin Sensitization: | 0.07 | Carcinogencity: | 0.02 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.886 |
| Respiratory Toxicity: | 0.217 |
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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 | ||
 |
D06GCK |  |
0.360 | ||||
|
D00WVW |  |
0.302 | ||||
|
D09DHY |  |
0.301 | ||||
|
D07MGA |  |
0.293 | ||||
|
D0NJ3V |  |
0.290 | ||||
|
D0E6OC |  |
0.288 | ||||
|
D0C1SF |  |
0.282 | ||||
|
D0Y7TS |  |
0.279 | ||||
|
D02LZB |  |
0.279 | ||||
|
D0D4HN |  |
0.277 | ||||