NPs Basic Information
|
Name |
Diorcinol O
|
| Molecular Formula | C20H24O3 | |
| IUPAC Name* |
3-(3-methoxy-5-methylphenoxy)-5-methyl-4-(3-methylbut-2-enyl)phenol
|
|
| SMILES |
CC1=CC(=CC(=C1)OC2=C(C(=CC(=C2)O)C)CC=C(C)C)OC
|
|
| InChI |
InChI=1S/C20H24O3/c1-13(2)6-7-19-15(4)10-16(21)11-20(19)23-18-9-14(3)8-17(12-18)22-5/h6,8-12,21H,7H2,1-5H3
|
|
| InChIKey |
IETNEJBWYISTCM-UHFFFAOYSA-N
|
|
| Synonyms |
Diorcinol O
|
|
| CAS | NA | |
| PubChem CID | 146684099 | |
| 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: | 312.4 | ALogp: | 5.7 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 38.7 | Aromatic Rings: | 2 |
| Heavy Atoms: | 23 | QED Weighted: | 0.733 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.985 | MDCK Permeability: | 0.00001690 |
| Pgp-inhibitor: | 0.751 | Pgp-substrate: | 0.018 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.998 |
| 30% Bioavailability (F30%): | 0.966 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.054 | Plasma Protein Binding (PPB): | 99.20% |
| Volume Distribution (VD): | 2.33 | Fu: | 1.62% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.933 | CYP1A2-substrate: | 0.88 |
| CYP2C19-inhibitor: | 0.955 | CYP2C19-substrate: | 0.589 |
| CYP2C9-inhibitor: | 0.643 | CYP2C9-substrate: | 0.956 |
| CYP2D6-inhibitor: | 0.944 | CYP2D6-substrate: | 0.93 |
| CYP3A4-inhibitor: | 0.661 | CYP3A4-substrate: | 0.279 |
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ADMET: Excretion
| Clearance (CL): | 12.926 | Half-life (T1/2): | 0.6 |
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ADMET: Toxicity
| hERG Blockers: | 0.244 | Human Hepatotoxicity (H-HT): | 0.228 |
| Drug-inuced Liver Injury (DILI): | 0.122 | AMES Toxicity: | 0.023 |
| Rat Oral Acute Toxicity: | 0.028 | Maximum Recommended Daily Dose: | 0.927 |
| Skin Sensitization: | 0.916 | Carcinogencity: | 0.043 |
| Eye Corrosion: | 0.011 | Eye Irritation: | 0.924 |
| Respiratory Toxicity: | 0.507 |
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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 | ||
| ENC002964 |  |
0.783 | D0B0AX |  |
0.277 | ||
| ENC004163 |  |
0.620 | D0C6DT |  |
0.250 | ||
| ENC002963 |  |
0.548 | D01XNB |  |
0.250 | ||
| ENC002965 |  |
0.543 | D0S5CH |  |
0.241 | ||
| ENC003317 |  |
0.543 | D01SAT |  |
0.241 | ||
| ENC003377 |  |
0.541 | D07MGA |  |
0.240 | ||
| ENC003608 |  |
0.534 | D0Q0PR |  |
0.238 | ||
| ENC000979 |  |
0.533 | D04UTT |  |
0.237 | ||
| ENC005289 |  |
0.513 | D0R1RS |  |
0.234 | ||
| ENC004164 |  |
0.512 | D06GCK |  |
0.234 | ||