NPs Basic Information
|
Name |
11-methoxyl-danilol
|
| Molecular Formula | C16H26O3 | |
| IUPAC Name* |
1-methoxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran-7-ol
|
|
| SMILES |
COC1OCC2=CCC3C(C)(C)C(O)CCC3(C)C21
|
|
| InChI |
InChI=1S/C16H26O3/c1-15(2)11-6-5-10-9-19-14(18-4)13(10)16(11,3)8-7-12(15)17/h5,11-14,17H,6-9H2,1-4H3/t11-,12-,13+,14+,16-/m0/s1
|
|
| InChIKey |
NFEILYVITBNJLY-JAAXMTQOSA-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: | 266.38 | ALogp: | 2.7 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 38.7 | Aromatic Rings: | 3 |
| Heavy Atoms: | 19 | QED Weighted: | 0.738 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.485 | MDCK Permeability: | 0.00002310 |
| Pgp-inhibitor: | 0.007 | Pgp-substrate: | 0.011 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.929 |
| 30% Bioavailability (F30%): | 0.048 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.885 | Plasma Protein Binding (PPB): | 50.82% |
| Volume Distribution (VD): | 1.97 | Fu: | 51.74% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.016 | CYP1A2-substrate: | 0.313 |
| CYP2C19-inhibitor: | 0.017 | CYP2C19-substrate: | 0.761 |
| CYP2C9-inhibitor: | 0.054 | CYP2C9-substrate: | 0.063 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.512 |
| CYP3A4-inhibitor: | 0.021 | CYP3A4-substrate: | 0.174 |
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ADMET: Excretion
| Clearance (CL): | 10.496 | Half-life (T1/2): | 0.082 |
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ADMET: Toxicity
| hERG Blockers: | 0.002 | Human Hepatotoxicity (H-HT): | 0.058 |
| Drug-inuced Liver Injury (DILI): | 0.066 | AMES Toxicity: | 0.021 |
| Rat Oral Acute Toxicity: | 0.133 | Maximum Recommended Daily Dose: | 0.844 |
| Skin Sensitization: | 0.151 | Carcinogencity: | 0.306 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.101 |
| Respiratory Toxicity: | 0.95 |
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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 | ||
| ENC005967 |  |
0.741 | D0B4RU |  |
0.275 | ||
| ENC003350 |  |
0.672 | D04VIS |  |
0.263 | ||
| ENC005461 |  |
0.578 | D06XMU |  |
0.261 | ||
| ENC005462 |  |
0.485 | D04DJN |  |
0.247 | ||
| ENC002407 |  |
0.365 | D0K0EK |  |
0.247 | ||
| ENC001075 |  |
0.356 | D0U3GL |  |
0.242 | ||
| ENC002941 |  |
0.338 | D03XOC |  |
0.240 | ||
| ENC002748 |  |
0.330 | D0G6AB |  |
0.239 | ||
| ENC004729 |  |
0.321 | D00YWP |  |
0.239 | ||
| ENC003142 |  |
0.319 | D0Y7LD |  |
0.239 | ||