NPs Basic Information
|
Name |
(3S)-5-(3-hydroxy-5-methylphenoxy)-2,2,7-trimethyl-6-(3-methylbut-2-enyl)-3,4-dihydrochromen-3-ol
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| Molecular Formula | C24H30O4 | |
| IUPAC Name* |
(3S)-5-(3-hydroxy-5-methylphenoxy)-2,2,7-trimethyl-6-(3-methylbut-2-enyl)-3,4-dihydrochromen-3-ol
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| SMILES |
CC1=CC(=CC(=C1)OC2=C(C(=CC3=C2C[C@@H](C(O3)(C)C)O)C)CC=C(C)C)O
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| InChI |
InChI=1S/C24H30O4/c1-14(2)7-8-19-16(4)11-21-20(13-22(26)24(5,6)28-21)23(19)27-18-10-15(3)9-17(25)12-18/h7,9-12,22,25-26H,8,13H2,1-6H3/t22-/m0/s1
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| InChIKey |
ZNFWPTJQFCVUHJ-QFIPXVFZSA-N
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|
| Synonyms |
NA
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|
| CAS | NA | |
| PubChem CID | 146684097 | |
| 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: | 382.5 | ALogp: | 5.8 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 58.9 | Aromatic Rings: | 3 |
| Heavy Atoms: | 28 | QED Weighted: | 0.674 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.975 | MDCK Permeability: | 0.00001710 |
| Pgp-inhibitor: | 0.81 | Pgp-substrate: | 0.712 |
| Human Intestinal Absorption (HIA): | 0.03 | 20% Bioavailability (F20%): | 0.999 |
| 30% Bioavailability (F30%): | 0.833 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.088 | Plasma Protein Binding (PPB): | 99.27% |
| Volume Distribution (VD): | 1.21 | Fu: | 1.65% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.347 | CYP1A2-substrate: | 0.39 |
| CYP2C19-inhibitor: | 0.619 | CYP2C19-substrate: | 0.296 |
| CYP2C9-inhibitor: | 0.471 | CYP2C9-substrate: | 0.918 |
| CYP2D6-inhibitor: | 0.51 | CYP2D6-substrate: | 0.75 |
| CYP3A4-inhibitor: | 0.365 | CYP3A4-substrate: | 0.401 |
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ADMET: Excretion
| Clearance (CL): | 11.627 | Half-life (T1/2): | 0.251 |
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ADMET: Toxicity
| hERG Blockers: | 0.606 | Human Hepatotoxicity (H-HT): | 0.881 |
| Drug-inuced Liver Injury (DILI): | 0.029 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.431 | Maximum Recommended Daily Dose: | 0.976 |
| Skin Sensitization: | 0.663 | Carcinogencity: | 0.17 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.026 |
| Respiratory Toxicity: | 0.939 |
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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 |  |
0.563 | D0Q0PR |  |
0.266 | ||
| ENC004152 |  |
0.511 | D0W6DG |  |
0.252 | ||
| ENC004163 |  |
0.454 | D0P1FO |  |
0.250 | ||
| ENC005186 |  |
0.418 | D07MGA |  |
0.245 | ||
| ENC002965 |  |
0.408 | D06RGG |  |
0.239 | ||
| ENC003317 |  |
0.408 | D03TPR |  |
0.239 | ||
| ENC000979 |  |
0.407 | D0S5CH |  |
0.235 | ||
| ENC003608 |  |
0.396 | D03VFL |  |
0.232 | ||
| ENC002963 |  |
0.388 | D0L7AS |  |
0.230 | ||
| ENC002962 |  |
0.386 | D06XZW |  |
0.227 | ||