NPs Basic Information
|
Name |
Thielavin U
|
| Molecular Formula | C27H28O8 | |
| IUPAC Name* |
(3-hydroxy-2,5,6-trimethylphenyl) 4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-hydroxy-3,5,6-trimethylbenzoate
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|
| SMILES |
CC1=CC(=CC(=C1C(=O)OC2=C(C(=C(C(=C2C)C)C(=O)OC3=C(C(=CC(=C3C)O)C)C)O)C)O)O
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| InChI |
InChI=1S/C27H28O8/c1-11-9-19(29)16(6)24(13(11)3)34-27(33)22-14(4)15(5)25(17(7)23(22)31)35-26(32)21-12(2)8-18(28)10-20(21)30/h8-10,28-31H,1-7H3
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|
| InChIKey |
AJZDPYIXYWYKSD-UHFFFAOYSA-N
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|
| Synonyms |
Thielavin U
|
|
| CAS | NA | |
| PubChem CID | 139586148 | |
| 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: | 480.5 | ALogp: | 7.0 |
| HBD: | 4 | HBA: | 8 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 134.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 35 | QED Weighted: | 0.287 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.587 | MDCK Permeability: | 0.00001560 |
| Pgp-inhibitor: | 0.381 | Pgp-substrate: | 0.319 |
| Human Intestinal Absorption (HIA): | 0.321 | 20% Bioavailability (F20%): | 0.943 |
| 30% Bioavailability (F30%): | 0.89 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.001 | Plasma Protein Binding (PPB): | 100.89% |
| Volume Distribution (VD): | 0.379 | Fu: | 0.86% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.49 | CYP1A2-substrate: | 0.916 |
| CYP2C19-inhibitor: | 0.607 | CYP2C19-substrate: | 0.062 |
| CYP2C9-inhibitor: | 0.673 | CYP2C9-substrate: | 0.678 |
| CYP2D6-inhibitor: | 0.033 | CYP2D6-substrate: | 0.444 |
| CYP3A4-inhibitor: | 0.163 | CYP3A4-substrate: | 0.164 |
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ADMET: Excretion
| Clearance (CL): | 11.007 | Half-life (T1/2): | 0.564 |
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ADMET: Toxicity
| hERG Blockers: | 0.002 | Human Hepatotoxicity (H-HT): | 0.006 |
| Drug-inuced Liver Injury (DILI): | 0.384 | AMES Toxicity: | 0.057 |
| Rat Oral Acute Toxicity: | 0.526 | Maximum Recommended Daily Dose: | 0.961 |
| Skin Sensitization: | 0.928 | Carcinogencity: | 0.036 |
| Eye Corrosion: | 0.011 | Eye Irritation: | 0.966 |
| Respiratory Toxicity: | 0.161 |
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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 | ||
| ENC003695 |  |
0.784 | D0WY9N |  |
0.286 | ||
| ENC003651 |  |
0.752 | D0K8KX |  |
0.256 | ||
| ENC005301 |  |
0.670 | D03RTK |  |
0.240 | ||
| ENC000992 |  |
0.664 | D04AIT |  |
0.240 | ||
| ENC004140 |  |
0.639 | D0L5FY |  |
0.230 | ||
| ENC002078 |  |
0.630 | D0I3XG |  |
0.227 | ||
| ENC003758 |  |
0.622 | D04WJO |  |
0.226 | ||
| ENC002085 |  |
0.620 | D07MGA |  |
0.224 | ||
| ENC003732 |  |
0.515 | D0FX2Q |  |
0.223 | ||
| ENC004141 |  |
0.486 | D06GCK |  |
0.220 | ||