NPs Basic Information
|
Name |
Thielavin T
|
| Molecular Formula | C26H26O8 | |
| IUPAC Name* |
(3-hydroxy-2,5-dimethylphenyl) 4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-hydroxy-3,5,6-trimethylbenzoate
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|
| SMILES |
CC1=CC(=C(C(=C1)OC(=O)C2=C(C(=C(C(=C2C)C)OC(=O)C3=C(C=C(C=C3C)O)O)C)O)C)O
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|
| InChI |
InChI=1S/C26H26O8/c1-11-7-18(28)15(5)20(8-11)33-26(32)22-13(3)14(4)24(16(6)23(22)30)34-25(31)21-12(2)9-17(27)10-19(21)29/h7-10,27-30H,1-6H3
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|
| InChIKey |
VYBBSNNAJCXPRE-UHFFFAOYSA-N
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|
| Synonyms |
Thielavin T
|
|
| CAS | NA | |
| PubChem CID | 139586436 | |
| 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: | 466.5 | ALogp: | 6.6 |
| HBD: | 4 | HBA: | 8 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 134.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 34 | QED Weighted: | 0.304 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.615 | MDCK Permeability: | 0.00001530 |
| Pgp-inhibitor: | 0.218 | Pgp-substrate: | 0.225 |
| Human Intestinal Absorption (HIA): | 0.151 | 20% Bioavailability (F20%): | 0.942 |
| 30% Bioavailability (F30%): | 0.821 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.002 | Plasma Protein Binding (PPB): | 100.84% |
| Volume Distribution (VD): | 0.387 | Fu: | 0.72% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.655 | CYP1A2-substrate: | 0.889 |
| CYP2C19-inhibitor: | 0.709 | CYP2C19-substrate: | 0.06 |
| CYP2C9-inhibitor: | 0.666 | CYP2C9-substrate: | 0.654 |
| CYP2D6-inhibitor: | 0.078 | CYP2D6-substrate: | 0.417 |
| CYP3A4-inhibitor: | 0.178 | CYP3A4-substrate: | 0.149 |
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ADMET: Excretion
| Clearance (CL): | 11.319 | Half-life (T1/2): | 0.755 |
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ADMET: Toxicity
| hERG Blockers: | 0.004 | Human Hepatotoxicity (H-HT): | 0.005 |
| Drug-inuced Liver Injury (DILI): | 0.415 | AMES Toxicity: | 0.057 |
| Rat Oral Acute Toxicity: | 0.315 | Maximum Recommended Daily Dose: | 0.959 |
| Skin Sensitization: | 0.934 | Carcinogencity: | 0.032 |
| Eye Corrosion: | 0.021 | Eye Irritation: | 0.966 |
| Respiratory Toxicity: | 0.203 |
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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 | ||
| ENC003651 |  |
0.820 | D0WY9N |  |
0.281 | ||
| ENC003680 |  |
0.784 | D0K8KX |  |
0.271 | ||
| ENC003758 |  |
0.780 | D04AIT |  |
0.265 | ||
| ENC005301 |  |
0.667 | D07MGA |  |
0.248 | ||
| ENC004140 |  |
0.636 | D0L5FY |  |
0.244 | ||
| ENC003748 |  |
0.622 | D06GCK |  |
0.242 | ||
| ENC002078 |  |
0.587 | D03RTK |  |
0.236 | ||
| ENC000992 |  |
0.566 | D06RUL |  |
0.235 | ||
| ENC003732 |  |
0.542 | D0Q0PR |  |
0.229 | ||
| ENC002085 |  |
0.528 | D0I3XG |  |
0.229 | ||