NPs Basic Information
|
Name |
Tenellone C
|
| Molecular Formula | C25H28O7 | |
| IUPAC Name* |
6-hydroxy-2-[(3S)-3-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydro-1,4-benzodioxine-5-carbonyl]-3-(3-methylbut-2-enyl)benzoic acid
|
|
| SMILES |
CC1=CC(=C2C(=C1)OC[C@H](O2)C(C)(C)O)C(=O)C3=C(C=CC(=C3C(=O)O)O)CC=C(C)C
|
|
| InChI |
InChI=1S/C25H28O7/c1-13(2)6-7-15-8-9-17(26)21(24(28)29)20(15)22(27)16-10-14(3)11-18-23(16)32-19(12-31-18)25(4,5)30/h6,8-11,19,26,30H,7,12H2,1-5H3,(H,28,29)/t19-/m0/s1
|
|
| InChIKey |
ZEKIVNGGENIILG-IBGZPJMESA-N
|
|
| Synonyms |
Tenellone C
|
|
| CAS | NA | |
| PubChem CID | 139591098 | |
| 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: | 440.5 | ALogp: | 5.0 |
| HBD: | 3 | HBA: | 7 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 113.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 32 | QED Weighted: | 0.442 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.879 | MDCK Permeability: | 0.00001400 |
| Pgp-inhibitor: | 0.592 | Pgp-substrate: | 0.016 |
| Human Intestinal Absorption (HIA): | 0.017 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.029 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.035 | Plasma Protein Binding (PPB): | 95.29% |
| Volume Distribution (VD): | 0.474 | Fu: | 3.16% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.197 | CYP1A2-substrate: | 0.104 |
| CYP2C19-inhibitor: | 0.142 | CYP2C19-substrate: | 0.057 |
| CYP2C9-inhibitor: | 0.726 | CYP2C9-substrate: | 0.162 |
| CYP2D6-inhibitor: | 0.819 | CYP2D6-substrate: | 0.145 |
| CYP3A4-inhibitor: | 0.127 | CYP3A4-substrate: | 0.138 |
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ADMET: Excretion
| Clearance (CL): | 3.835 | Half-life (T1/2): | 0.221 |
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ADMET: Toxicity
| hERG Blockers: | 0.068 | Human Hepatotoxicity (H-HT): | 0.54 |
| Drug-inuced Liver Injury (DILI): | 0.981 | AMES Toxicity: | 0.158 |
| Rat Oral Acute Toxicity: | 0.208 | Maximum Recommended Daily Dose: | 0.308 |
| Skin Sensitization: | 0.1 | Carcinogencity: | 0.664 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.014 |
| Respiratory Toxicity: | 0.236 |
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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 | ||
| ENC004763 |  |
0.862 | D0Q0PR |  |
0.306 | ||
| ENC003968 |  |
0.613 | D00KRE |  |
0.248 | ||
| ENC003569 |  |
0.613 | D0W7WC |  |
0.242 | ||
| ENC003568 |  |
0.613 | D00NJL |  |
0.240 | ||
| ENC003962 |  |
0.586 | D07MGA |  |
0.235 | ||
| ENC003963 |  |
0.586 | D0F7CS |  |
0.235 | ||
| ENC004126 |  |
0.541 | D0N1FS |  |
0.233 | ||
| ENC003965 |  |
0.466 | D0N0RU |  |
0.228 | ||
| ENC003964 |  |
0.466 | D0Y7PG |  |
0.228 | ||
| ENC003966 |  |
0.466 | D06BLQ |  |
0.228 | ||