NPs Basic Information
|
Name |
Tenllone I
|
| Molecular Formula | C25H28O6 | |
| IUPAC Name* |
(2R)-9-hydroxy-2-(2-hydroxypropan-2-yl)-6-methyl-12-(3-methylbut-2-enyl)-3,8-dihydro-2H-[1,4]benzodioxino[7,8-c][2]benzoxepin-13-one
|
|
| SMILES |
CC1=CC2=C(C3=C1OCC4=C(C=CC(=C4C3=O)CC=C(C)C)O)O[C@H](CO2)C(C)(C)O
|
|
| InChI |
InChI=1S/C25H28O6/c1-13(2)6-7-15-8-9-17(26)16-11-30-23-14(3)10-18-24(21(23)22(27)20(15)16)31-19(12-29-18)25(4,5)28/h6,8-10,19,26,28H,7,11-12H2,1-5H3/t19-/m1/s1
|
|
| InChIKey |
REUMTLWYRYSHJD-LJQANCHMSA-N
|
|
| Synonyms |
Tenllone I
|
|
| CAS | NA | |
| PubChem CID | 146683441 | |
| 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: | 424.5 | ALogp: | 4.6 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 85.2 | Aromatic Rings: | 4 |
| Heavy Atoms: | 31 | QED Weighted: | 0.688 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.765 | MDCK Permeability: | 0.00001380 |
| Pgp-inhibitor: | 0.184 | Pgp-substrate: | 0.009 |
| Human Intestinal Absorption (HIA): | 0.02 | 20% Bioavailability (F20%): | 0.014 |
| 30% Bioavailability (F30%): | 0.004 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.031 | Plasma Protein Binding (PPB): | 98.18% |
| Volume Distribution (VD): | 0.53 | Fu: | 2.13% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.488 | CYP1A2-substrate: | 0.444 |
| CYP2C19-inhibitor: | 0.554 | CYP2C19-substrate: | 0.12 |
| CYP2C9-inhibitor: | 0.521 | CYP2C9-substrate: | 0.858 |
| CYP2D6-inhibitor: | 0.107 | CYP2D6-substrate: | 0.429 |
| CYP3A4-inhibitor: | 0.351 | CYP3A4-substrate: | 0.281 |
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ADMET: Excretion
| Clearance (CL): | 12.213 | Half-life (T1/2): | 0.104 |
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ADMET: Toxicity
| hERG Blockers: | 0.077 | Human Hepatotoxicity (H-HT): | 0.789 |
| Drug-inuced Liver Injury (DILI): | 0.554 | AMES Toxicity: | 0.423 |
| Rat Oral Acute Toxicity: | 0.586 | Maximum Recommended Daily Dose: | 0.752 |
| Skin Sensitization: | 0.367 | Carcinogencity: | 0.493 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.413 |
| Respiratory Toxicity: | 0.359 |
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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 | ||
| ENC003968 |  |
0.604 | D0Q0PR |  |
0.275 | ||
| ENC003569 |  |
0.589 | D0F7CS |  |
0.265 | ||
| ENC003568 |  |
0.589 | D04TDQ |  |
0.259 | ||
| ENC000988 |  |
0.565 | D02PMO |  |
0.248 | ||
| ENC003962 |  |
0.563 | D0Z4XW |  |
0.246 | ||
| ENC003963 |  |
0.563 | D04UTT |  |
0.235 | ||
| ENC003942 |  |
0.541 | D0L1JW |  |
0.231 | ||
| ENC004763 |  |
0.526 | D07MGA |  |
0.227 | ||
| ENC004840 |  |
0.435 | D0W6DG |  |
0.222 | ||
| ENC002341 |  |
0.427 | D06XZW |  |
0.221 | ||