NPs Basic Information
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Name |
3-Methyl-4-[(S)-2-hydroxy-3-methyl-3-butenyl]-5-(3-hydroxy-5-methylphenoxy)phenol
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| Molecular Formula | C19H22O4 | |
| IUPAC Name* |
4-[(2S)-2-hydroxy-3-methylbut-3-enyl]-3-(3-hydroxy-5-methylphenoxy)-5-methylphenol
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|
| SMILES |
CC1=CC(=CC(=C1)OC2=C(C(=CC(=C2)O)C)C[C@@H](C(=C)C)O)O
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| InChI |
InChI=1S/C19H22O4/c1-11(2)18(22)10-17-13(4)7-15(21)9-19(17)23-16-6-12(3)5-14(20)8-16/h5-9,18,20-22H,1,10H2,2-4H3/t18-/m0/s1
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| InChIKey |
SKXVCTLIOWWNHM-SFHVURJKSA-N
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|
| Synonyms |
Diorcinol J; 3-Methyl-4-[(S)-2-hydroxy-3-methyl-3-butenyl]-5-(3-hydroxy-5-methylphenoxy)phenol
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|
| CAS | NA | |
| PubChem CID | 122368707 | |
| 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: | 314.4 | ALogp: | 4.3 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 69.9 | Aromatic Rings: | 2 |
| Heavy Atoms: | 23 | QED Weighted: | 0.704 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.982 | MDCK Permeability: | 0.00001430 |
| Pgp-inhibitor: | 0.09 | Pgp-substrate: | 0.977 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.998 |
| 30% Bioavailability (F30%): | 0.728 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.034 | Plasma Protein Binding (PPB): | 92.08% |
| Volume Distribution (VD): | 0.816 | Fu: | 4.82% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.922 | CYP1A2-substrate: | 0.649 |
| CYP2C19-inhibitor: | 0.346 | CYP2C19-substrate: | 0.146 |
| CYP2C9-inhibitor: | 0.199 | CYP2C9-substrate: | 0.928 |
| CYP2D6-inhibitor: | 0.906 | CYP2D6-substrate: | 0.896 |
| CYP3A4-inhibitor: | 0.222 | CYP3A4-substrate: | 0.279 |
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ADMET: Excretion
| Clearance (CL): | 13.416 | Half-life (T1/2): | 0.883 |
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ADMET: Toxicity
| hERG Blockers: | 0.454 | Human Hepatotoxicity (H-HT): | 0.03 |
| Drug-inuced Liver Injury (DILI): | 0.043 | AMES Toxicity: | 0.011 |
| Rat Oral Acute Toxicity: | 0.373 | Maximum Recommended Daily Dose: | 0.986 |
| Skin Sensitization: | 0.936 | Carcinogencity: | 0.128 |
| Eye Corrosion: | 0.041 | Eye Irritation: | 0.929 |
| Respiratory Toxicity: | 0.943 |
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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 | ||
| ENC002962 |  |
0.726 | D0M8RC |  |
0.300 | ||
| ENC004164 |  |
0.726 | D02UFG |  |
0.291 | ||
| ENC002963 |  |
0.697 | D04XEG |  |
0.281 | ||
| ENC002964 |  |
0.694 | D07EXH |  |
0.265 | ||
| ENC002965 |  |
0.676 | D06RGG |  |
0.260 | ||
| ENC003608 |  |
0.675 | D03TPR |  |
0.260 | ||
| ENC004163 |  |
0.671 | D07MGA |  |
0.255 | ||
| ENC005185 |  |
0.654 | D0S6JG |  |
0.253 | ||
| ENC004152 |  |
0.543 | D04UTT |  |
0.239 | ||
| ENC004713 |  |
0.526 | D04AIT |  |
0.237 | ||