NPs Basic Information
|
Name |
Tenellone D
|
| Molecular Formula | C26H30O7 | |
| IUPAC Name* |
methyl6-hydroxy-2-[3-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydro-1,4-benzodioxine-5-carbonyl]-3-(3-methylbut-2-enyl)benzoate
|
|
| SMILES |
COC(=O)c1c(O)ccc(CC=C(C)C)c1C(=O)c1cc(C)cc2c1OC(C(C)(C)O)CO2
|
|
| InChI |
InChI=1S/C26H30O7/c1-14(2)7-8-16-9-10-18(27)22(25(29)31-6)21(16)23(28)17-11-15(3)12-19-24(17)33-20(13-32-19)26(4,5)30/h7,9-12,20,27,30H,8,13H2,1-6H3/t20-/m0/s1
|
|
| InChIKey |
DBPKITXSGZVNJG-FQEVSTJZSA-N
|
|
| Synonyms |
NA
|
|
| 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: | 454.52 | ALogp: | 4.1 |
| HBD: | 2 | HBA: | 7 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 102.3 | Aromatic Rings: | 3 |
| Heavy Atoms: | 33 | QED Weighted: | 0.369 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.776 | MDCK Permeability: | 0.00001700 |
| Pgp-inhibitor: | 0.724 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.389 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.059 | Plasma Protein Binding (PPB): | 99.98% |
| Volume Distribution (VD): | 0.488 | Fu: | 0.80% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.487 | CYP1A2-substrate: | 0.644 |
| CYP2C19-inhibitor: | 0.589 | CYP2C19-substrate: | 0.243 |
| CYP2C9-inhibitor: | 0.701 | CYP2C9-substrate: | 0.894 |
| CYP2D6-inhibitor: | 0.792 | CYP2D6-substrate: | 0.554 |
| CYP3A4-inhibitor: | 0.514 | CYP3A4-substrate: | 0.509 |
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ADMET: Excretion
| Clearance (CL): | 6.927 | Half-life (T1/2): | 0.118 |
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ADMET: Toxicity
| hERG Blockers: | 0.287 | Human Hepatotoxicity (H-HT): | 0.322 |
| Drug-inuced Liver Injury (DILI): | 0.422 | AMES Toxicity: | 0.501 |
| Rat Oral Acute Toxicity: | 0.113 | Maximum Recommended Daily Dose: | 0.495 |
| Skin Sensitization: | 0.143 | Carcinogencity: | 0.881 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.024 |
| Respiratory Toxicity: | 0.132 |
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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 | ||
| ENC003942 |  |
0.862 | D0Q0PR |  |
0.316 | ||
| ENC003962 |  |
0.613 | D0F7CS |  |
0.248 | ||
| ENC003963 |  |
0.613 | D0W7WC |  |
0.246 | ||
| ENC003568 |  |
0.596 | D0A1DH |  |
0.242 | ||
| ENC003968 |  |
0.596 | D07MGA |  |
0.240 | ||
| ENC003569 |  |
0.596 | D0WN0U |  |
0.238 | ||
| ENC004126 |  |
0.526 | D04UTT |  |
0.237 | ||
| ENC003965 |  |
0.442 | D0Z7KE |  |
0.235 | ||
| ENC003964 |  |
0.442 | D00NJL |  |
0.234 | ||
| ENC003967 |  |
0.442 | D0S5CU |  |
0.233 | ||