NPs Basic Information
|
Name |
danilol
|
| Molecular Formula | C15H24O3 | |
| IUPAC Name* |
6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[g][2]benzofuran-1,7-diol
|
|
| SMILES |
CC1(C)C(O)CCC2(C)C3C(=CCC12)COC3O
|
|
| InChI |
InChI=1S/C15H24O3/c1-14(2)10-5-4-9-8-18-13(17)12(9)15(10,3)7-6-11(14)16/h4,10-13,16-17H,5-8H2,1-3H3/t10-,11-,12+,13+,15-/m0/s1
|
|
| InChIKey |
ILJWGGHMYOQYFN-WHPHWUKISA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 252.35 | ALogp: | 2.1 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 49.7 | Aromatic Rings: | 3 |
| Heavy Atoms: | 18 | QED Weighted: | 0.652 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.534 | MDCK Permeability: | 0.00002950 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.012 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.9 |
| 30% Bioavailability (F30%): | 0.293 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.919 | Plasma Protein Binding (PPB): | 49.54% |
| Volume Distribution (VD): | 1.841 | Fu: | 54.02% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.015 | CYP1A2-substrate: | 0.173 |
| CYP2C19-inhibitor: | 0.013 | CYP2C19-substrate: | 0.586 |
| CYP2C9-inhibitor: | 0.04 | CYP2C9-substrate: | 0.104 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.467 |
| CYP3A4-inhibitor: | 0.015 | CYP3A4-substrate: | 0.146 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 10.165 | Half-life (T1/2): | 0.237 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.003 | Human Hepatotoxicity (H-HT): | 0.054 |
| Drug-inuced Liver Injury (DILI): | 0.057 | AMES Toxicity: | 0.025 |
| Rat Oral Acute Toxicity: | 0.131 | Maximum Recommended Daily Dose: | 0.875 |
| Skin Sensitization: | 0.086 | Carcinogencity: | 0.197 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.03 |
| Respiratory Toxicity: | 0.956 |
——————————————————————————————————————————
*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 | ||
| ENC005966 |  |
0.741 | D04VIS |  |
0.300 | ||
| ENC005462 |  |
0.661 | D0B4RU |  |
0.284 | ||
| ENC005461 |  |
0.607 | D06XMU |  |
0.271 | ||
| ENC003350 |  |
0.478 | D0G6AB |  |
0.261 | ||
| ENC002407 |  |
0.380 | D03XOC |  |
0.261 | ||
| ENC001075 |  |
0.371 | D0K0EK |  |
0.256 | ||
| ENC002941 |  |
0.352 | D04DJN |  |
0.256 | ||
| ENC002124 |  |
0.343 | D0L2LS |  |
0.253 | ||
| ENC005748 |  |
0.341 | D0U3GL |  |
0.250 | ||
| ENC002748 |  |
0.340 | D00YWP |  |
0.247 | ||