NPs Basic Information
|
Name |
6,6-Dimethyl-1,3-heptadien-5-ol
|
| Molecular Formula | C9H16O | |
| IUPAC Name* |
(4E)-2,2-dimethylhepta-4,6-dien-3-ol
|
|
| SMILES |
CC(C)(C)C(/C=C/C=C)O
|
|
| InChI |
InChI=1S/C9H16O/c1-5-6-7-8(10)9(2,3)4/h5-8,10H,1H2,2-4H3/b7-6+
|
|
| InChIKey |
RTYIRWVFVWZGJR-VOTSOKGWSA-N
|
|
| Synonyms |
6,6-Dimethyl-1,3-heptadien-5-ol; SCHEMBL16407500; (4E)-2,2-Dimethyl-4,6-heptadien-3-ol #
|
|
| CAS | NA | |
| PubChem CID | 5365076 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 140.22 | ALogp: | 2.6 |
| HBD: | 1 | HBA: | 1 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 20.2 | Aromatic Rings: | 0 |
| Heavy Atoms: | 10 | QED Weighted: | 0.585 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.191 | MDCK Permeability: | 0.00002980 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.019 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.002 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.562 | Plasma Protein Binding (PPB): | 44.20% |
| Volume Distribution (VD): | 1.11 | Fu: | 69.34% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.05 | CYP1A2-substrate: | 0.107 |
| CYP2C19-inhibitor: | 0.037 | CYP2C19-substrate: | 0.855 |
| CYP2C9-inhibitor: | 0.035 | CYP2C9-substrate: | 0.943 |
| CYP2D6-inhibitor: | 0.029 | CYP2D6-substrate: | 0.866 |
| CYP3A4-inhibitor: | 0.013 | CYP3A4-substrate: | 0.416 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 8.153 | Half-life (T1/2): | 0.545 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.158 |
| Drug-inuced Liver Injury (DILI): | 0.241 | AMES Toxicity: | 0.051 |
| Rat Oral Acute Toxicity: | 0.278 | Maximum Recommended Daily Dose: | 0.229 |
| Skin Sensitization: | 0.712 | Carcinogencity: | 0.604 |
| Eye Corrosion: | 0.898 | Eye Irritation: | 0.982 |
| Respiratory Toxicity: | 0.964 |
——————————————————————————————————————————
*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 | ||
| ENC004318 |  |
0.412 | D02XSA |  |
0.309 | ||
| ENC000814 |  |
0.290 | D08HZC |  |
0.179 | ||
| ENC000906 |  |
0.270 | D0M8RC |  |
0.175 | ||
| ENC000590 |  |
0.262 | D0X5NX |  |
0.169 | ||
| ENC002570 |  |
0.246 | D0SS4P |  |
0.167 | ||
| ENC000402 |  |
0.241 | D0K5CB |  |
0.167 | ||
| ENC005840 |  |
0.240 | D02ZJI |  |
0.167 | ||
| ENC001727 |  |
0.225 | D06YPU |  |
0.164 | ||
| ENC004396 |  |
0.222 | D0H6VY |  |
0.151 | ||
| ENC005837 |  |
0.216 | D0FM2P |  |
0.146 | ||