NPs Basic Information
|
Name |
(3r,6e,10s)-2,6,10-Trimethyl-3-hydroxydodeca-6,11-diene-2,10-diol
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| Molecular Formula | C15H28O3 | |
| IUPAC Name* |
(3R,6E,10S)-2,6,10-trimethyldodeca-6,11-diene-2,3,10-triol
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|
| SMILES |
C/C(=C\CC[C@@](C)(C=C)O)/CC[C@H](C(C)(C)O)O
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| InChI |
InChI=1S/C15H28O3/c1-6-15(5,18)11-7-8-12(2)9-10-13(16)14(3,4)17/h6,8,13,16-18H,1,7,9-11H2,2-5H3/b12-8+/t13-,15-/m1/s1
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|
| InChIKey |
BGUYVWYUIXKRDO-OSEPDQNXSA-N
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|
| Synonyms |
ZINC28539500; (3r,6e,10s)-2,6,10-trimethyl-3-hydroxydodeca-6,11-diene-2,10-diol
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|
| CAS | NA | |
| PubChem CID | 35756045 | |
| 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: | 256.38 | ALogp: | 2.3 |
| HBD: | 3 | HBA: | 3 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 60.7 | Aromatic Rings: | 0 |
| Heavy Atoms: | 18 | QED Weighted: | 0.584 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.331 | MDCK Permeability: | 0.00001930 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.04 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.008 |
| 30% Bioavailability (F30%): | 0.006 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.941 | Plasma Protein Binding (PPB): | 65.92% |
| Volume Distribution (VD): | 1.025 | Fu: | 30.19% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.016 | CYP1A2-substrate: | 0.119 |
| CYP2C19-inhibitor: | 0.027 | CYP2C19-substrate: | 0.769 |
| CYP2C9-inhibitor: | 0.019 | CYP2C9-substrate: | 0.812 |
| CYP2D6-inhibitor: | 0.012 | CYP2D6-substrate: | 0.07 |
| CYP3A4-inhibitor: | 0.275 | CYP3A4-substrate: | 0.237 |
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ADMET: Excretion
| Clearance (CL): | 6.15 | Half-life (T1/2): | 0.503 |
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ADMET: Toxicity
| hERG Blockers: | 0.015 | Human Hepatotoxicity (H-HT): | 0.041 |
| Drug-inuced Liver Injury (DILI): | 0.011 | AMES Toxicity: | 0.007 |
| Rat Oral Acute Toxicity: | 0.039 | Maximum Recommended Daily Dose: | 0.935 |
| Skin Sensitization: | 0.635 | Carcinogencity: | 0.032 |
| Eye Corrosion: | 0.199 | Eye Irritation: | 0.89 |
| Respiratory Toxicity: | 0.297 |
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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 | ||
| ENC000314 |  |
0.544 | D0D9NY |  |
0.239 | ||
| ENC001606 |  |
0.544 | D05XQE |  |
0.233 | ||
| ENC004455 |  |
0.443 | D0M1PQ |  |
0.220 | ||
| ENC001716 |  |
0.437 | D02ZGI |  |
0.219 | ||
| ENC005923 |  |
0.418 | D07SJT |  |
0.217 | ||
| ENC004068 |  |
0.358 | D09XWD |  |
0.194 | ||
| ENC003948 |  |
0.343 | D0T2PL |  |
0.185 | ||
| ENC004078 |  |
0.343 | D02ZJI |  |
0.182 | ||
| ENC002414 |  |
0.310 | D0SS4P |  |
0.182 | ||
| ENC002702 |  |
0.304 | D0K5CB |  |
0.182 | ||