NPs Basic Information
|
Name |
Cytorhizophin F
|
| Molecular Formula | C20H22O6 | |
| IUPAC Name* |
2-[7-hydroxy-5-methyl-6-[2-(oxiran-2-yl)propan-2-yloxy]-1,3-dihydro-2-benzofuran-1-yl]benzene-1,3-diol
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|
| SMILES |
Cc1cc2c(c(O)c1OC(C)(C)C1CO1)C(c1c(O)cccc1O)OC2
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|
| InChI |
InChI=1S/C20H22O6/c1-10-7-11-8-25-19(16-12(21)5-4-6-13(16)22)15(11)17(23)18(10)26-20(2,3)14-9-24-14/h4-7,14,19,21-23H,8-9H2,1-3H3/t14-,19+/m1/s1
|
|
| InChIKey |
ZNFXFTLFBNLKSJ-KUHUBIRLSA-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: | 358.39 | ALogp: | 3.3 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 91.7 | Aromatic Rings: | 4 |
| Heavy Atoms: | 26 | QED Weighted: | 0.714 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.855 | MDCK Permeability: | 0.00000922 |
| Pgp-inhibitor: | 0.016 | Pgp-substrate: | 0.135 |
| Human Intestinal Absorption (HIA): | 0.039 | 20% Bioavailability (F20%): | 0.117 |
| 30% Bioavailability (F30%): | 0.344 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.028 | Plasma Protein Binding (PPB): | 98.23% |
| Volume Distribution (VD): | 0.669 | Fu: | 1.69% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.039 | CYP1A2-substrate: | 0.239 |
| CYP2C19-inhibitor: | 0.04 | CYP2C19-substrate: | 0.737 |
| CYP2C9-inhibitor: | 0.259 | CYP2C9-substrate: | 0.623 |
| CYP2D6-inhibitor: | 0.306 | CYP2D6-substrate: | 0.181 |
| CYP3A4-inhibitor: | 0.141 | CYP3A4-substrate: | 0.716 |
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ADMET: Excretion
| Clearance (CL): | 2.696 | Half-life (T1/2): | 0.554 |
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ADMET: Toxicity
| hERG Blockers: | 0.033 | Human Hepatotoxicity (H-HT): | 0.303 |
| Drug-inuced Liver Injury (DILI): | 0.205 | AMES Toxicity: | 0.08 |
| Rat Oral Acute Toxicity: | 0.728 | Maximum Recommended Daily Dose: | 0.954 |
| Skin Sensitization: | 0.951 | Carcinogencity: | 0.136 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.834 |
| Respiratory Toxicity: | 0.598 |
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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 | ||
| ENC005674 |  |
1.000 | D07MGA |  |
0.269 | ||
| ENC005671 |  |
0.735 | D0H6QU |  |
0.267 | ||
| ENC005672 |  |
0.735 | D06GCK |  |
0.239 | ||
| ENC001944 |  |
0.550 | D0R6BI |  |
0.238 | ||
| ENC004032 |  |
0.441 | D05SHK |  |
0.236 | ||
| ENC005675 |  |
0.343 | D0K8KX |  |
0.236 | ||
| ENC005676 |  |
0.343 | D08NQZ |  |
0.230 | ||
| ENC004102 |  |
0.316 | D04AIT |  |
0.229 | ||
| ENC005122 |  |
0.316 | D04UTT |  |
0.221 | ||
| ENC003966 |  |
0.314 | D0S0LZ |  |
0.220 | ||