NPs Basic Information
|
Name |
9-acetyldiorcinol B
|
| Molecular Formula | C21H26O6 | |
| IUPAC Name* |
[(2S)-3-hydroxy-1-[4-hydroxy-2-(3-hydroxy-5-methylphenoxy)-6-methylphenyl]-3-methylbutan-2-yl] acetate
|
|
| SMILES |
CC1=CC(=CC(=C1)OC2=C(C(=CC(=C2)O)C)C[C@@H](C(C)(C)O)OC(=O)C)O
|
|
| InChI |
InChI=1S/C21H26O6/c1-12-6-15(23)9-17(7-12)27-19-10-16(24)8-13(2)18(19)11-20(21(4,5)25)26-14(3)22/h6-10,20,23-25H,11H2,1-5H3/t20-/m0/s1
|
|
| InChIKey |
NTAFGSZVOYFBDV-FQEVSTJZSA-N
|
|
| Synonyms |
9-acetyldiorcinol B
|
|
| CAS | NA | |
| PubChem CID | 139584153 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 374.4 | ALogp: | 3.6 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 96.2 | Aromatic Rings: | 2 |
| Heavy Atoms: | 27 | QED Weighted: | 0.647 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.798 | MDCK Permeability: | 0.00002030 |
| Pgp-inhibitor: | 0.01 | Pgp-substrate: | 0.047 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.814 |
| 30% Bioavailability (F30%): | 0.082 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.022 | Plasma Protein Binding (PPB): | 93.74% |
| Volume Distribution (VD): | 0.497 | Fu: | 5.37% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.629 | CYP1A2-substrate: | 0.09 |
| CYP2C19-inhibitor: | 0.136 | CYP2C19-substrate: | 0.089 |
| CYP2C9-inhibitor: | 0.139 | CYP2C9-substrate: | 0.944 |
| CYP2D6-inhibitor: | 0.932 | CYP2D6-substrate: | 0.655 |
| CYP3A4-inhibitor: | 0.411 | CYP3A4-substrate: | 0.27 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 10.206 | Half-life (T1/2): | 0.924 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.026 | Human Hepatotoxicity (H-HT): | 0.043 |
| Drug-inuced Liver Injury (DILI): | 0.192 | AMES Toxicity: | 0.011 |
| Rat Oral Acute Toxicity: | 0.049 | Maximum Recommended Daily Dose: | 0.958 |
| Skin Sensitization: | 0.772 | Carcinogencity: | 0.116 |
| Eye Corrosion: | 0.017 | Eye Irritation: | 0.438 |
| Respiratory Toxicity: | 0.197 |
——————————————————————————————————————————
*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 |  |
0.744 | D0M8RC |  |
0.295 | ||
| ENC004164 |  |
0.744 | D05VIX |  |
0.263 | ||
| ENC002963 |  |
0.716 | D06RGG |  |
0.259 | ||
| ENC003317 |  |
0.675 | D03TPR |  |
0.259 | ||
| ENC005185 |  |
0.675 | D0S6JG |  |
0.252 | ||
| ENC002965 |  |
0.654 | D0L5FY |  |
0.250 | ||
| ENC004163 |  |
0.631 | D04UTT |  |
0.250 | ||
| ENC002964 |  |
0.630 | D06RUL |  |
0.248 | ||
| ENC004152 |  |
0.534 | D0B0AX |  |
0.246 | ||
| ENC004713 |  |
0.500 | D02UFG |  |
0.244 | ||