NPs Basic Information
|
Name |
Daldiniol D
|
| Molecular Formula | C15H18O3 | |
| IUPAC Name* |
1-[4-methoxy-3-(3-methylbut-3-en-1-ynyl)phenyl]propane-1,2-diol
|
|
| SMILES |
C=C(C)C#Cc1cc(C(O)C(C)O)ccc1OC
|
|
| InChI |
InChI=1S/C15H18O3/c1-10(2)5-6-12-9-13(15(17)11(3)16)7-8-14(12)18-4/h7-9,11,15-17H,1H2,2-4H3/t11-,15+/m1/s1
|
|
| InChIKey |
SSRGZAWTFFNZPV-ABAIWWIYSA-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: | 246.31 | ALogp: | 2.0 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 49.7 | Aromatic Rings: | 1 |
| Heavy Atoms: | 18 | QED Weighted: | 0.806 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.538 | MDCK Permeability: | 0.00001530 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.026 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.006 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.776 | Plasma Protein Binding (PPB): | 72.70% |
| Volume Distribution (VD): | 0.906 | Fu: | 9.12% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.259 | CYP1A2-substrate: | 0.939 |
| CYP2C19-inhibitor: | 0.44 | CYP2C19-substrate: | 0.875 |
| CYP2C9-inhibitor: | 0.563 | CYP2C9-substrate: | 0.91 |
| CYP2D6-inhibitor: | 0.021 | CYP2D6-substrate: | 0.806 |
| CYP3A4-inhibitor: | 0.133 | CYP3A4-substrate: | 0.606 |
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ADMET: Excretion
| Clearance (CL): | 9.219 | Half-life (T1/2): | 0.257 |
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ADMET: Toxicity
| hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.012 |
| Drug-inuced Liver Injury (DILI): | 0.497 | AMES Toxicity: | 0.168 |
| Rat Oral Acute Toxicity: | 0.344 | Maximum Recommended Daily Dose: | 0.151 |
| Skin Sensitization: | 0.442 | Carcinogencity: | 0.617 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.203 |
| Respiratory Toxicity: | 0.955 |
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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 | ||
| ENC004656 |  |
0.589 | D09GYT |  |
0.375 | ||
| ENC004651 |  |
0.459 | D08HUC |  |
0.310 | ||
| ENC004652 |  |
0.435 | D04EYC |  |
0.290 | ||
| ENC000986 |  |
0.431 | D0I3RO |  |
0.279 | ||
| ENC004653 |  |
0.415 | D0E9CD |  |
0.279 | ||
| ENC004655 |  |
0.410 | D02XJY |  |
0.276 | ||
| ENC005851 |  |
0.397 | D0I8FI |  |
0.275 | ||
| ENC001881 |  |
0.381 | D0DJ1B |  |
0.267 | ||
| ENC003699 |  |
0.343 | D0Q9ON |  |
0.256 | ||
| ENC001934 |  |
0.322 | D06REO |  |
0.244 | ||