NPs Basic Information
|
Name |
Thielavin S
|
| Molecular Formula | C25H24O8 | |
| IUPAC Name* |
(3-hydroxy-2,5-dimethylphenyl) 4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-hydroxy-3,6-dimethylbenzoate
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|
| SMILES |
CC1=CC(=C(C(=C1)OC(=O)C2=C(C(=C(C=C2C)OC(=O)C3=C(C=C(C=C3C)O)O)C)O)C)O
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|
| InChI |
InChI=1S/C25H24O8/c1-11-6-17(27)14(4)19(7-11)32-25(31)22-13(3)9-20(15(5)23(22)29)33-24(30)21-12(2)8-16(26)10-18(21)28/h6-10,26-29H,1-5H3
|
|
| InChIKey |
QUVZPCQMCZMGDL-UHFFFAOYSA-N
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|
| Synonyms |
Thielavin S
|
|
| CAS | NA | |
| PubChem CID | 139587765 | |
| 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: | 452.5 | ALogp: | 6.2 |
| HBD: | 4 | HBA: | 8 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 134.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 33 | QED Weighted: | 0.321 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.702 | MDCK Permeability: | 0.00001530 |
| Pgp-inhibitor: | 0.24 | Pgp-substrate: | 0.143 |
| Human Intestinal Absorption (HIA): | 0.081 | 20% Bioavailability (F20%): | 0.952 |
| 30% Bioavailability (F30%): | 0.731 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.004 | Plasma Protein Binding (PPB): | 100.84% |
| Volume Distribution (VD): | 0.407 | Fu: | 0.61% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.748 | CYP1A2-substrate: | 0.873 |
| CYP2C19-inhibitor: | 0.743 | CYP2C19-substrate: | 0.058 |
| CYP2C9-inhibitor: | 0.683 | CYP2C9-substrate: | 0.625 |
| CYP2D6-inhibitor: | 0.182 | CYP2D6-substrate: | 0.444 |
| CYP3A4-inhibitor: | 0.207 | CYP3A4-substrate: | 0.139 |
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ADMET: Excretion
| Clearance (CL): | 11.649 | Half-life (T1/2): | 0.827 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.003 |
| Drug-inuced Liver Injury (DILI): | 0.479 | AMES Toxicity: | 0.059 |
| Rat Oral Acute Toxicity: | 0.232 | Maximum Recommended Daily Dose: | 0.961 |
| Skin Sensitization: | 0.947 | Carcinogencity: | 0.031 |
| Eye Corrosion: | 0.009 | Eye Irritation: | 0.964 |
| Respiratory Toxicity: | 0.267 |
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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 |  |
0.780 | D0K8KX |  |
0.287 | ||
| ENC003651 |  |
0.651 | D04AIT |  |
0.281 | ||
| ENC003748 |  |
0.636 | D06RUL |  |
0.264 | ||
| ENC003680 |  |
0.622 | D07MGA |  |
0.263 | ||
| ENC003732 |  |
0.604 | D0WY9N |  |
0.257 | ||
| ENC005301 |  |
0.554 | D06GCK |  |
0.256 | ||
| ENC002078 |  |
0.532 | D0AZ8C |  |
0.240 | ||
| ENC004140 |  |
0.528 | D0N1FS |  |
0.238 | ||
| ENC003724 |  |
0.500 | D00PEH |  |
0.233 | ||
| ENC004713 |  |
0.479 | D0Q0PR |  |
0.232 | ||