NPs Basic Information
|
Name |
Cytorhizophin E
|
| Molecular Formula | C20H20O7 | |
| IUPAC Name* |
3-(2,6-dihydroxyphenyl)-4-hydroxy-6-methyl-5-[2-(oxiran-2-yl)propan-2-yloxy]-3H-2-benzofuran-1-one
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|
| SMILES |
Cc1cc2c(c(O)c1OC(C)(C)C1CO1)C(c1c(O)cccc1O)OC2=O
|
|
| InChI |
InChI=1S/C20H20O7/c1-9-7-10-14(16(23)17(9)27-20(2,3)13-8-25-13)18(26-19(10)24)15-11(21)5-4-6-12(15)22/h4-7,13,18,21-23H,8H2,1-3H3/t13-,18+/m1/s1
|
|
| InChIKey |
BHEFUEIHGHOEMN-ACJLOTCBSA-N
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|
| Synonyms |
NA
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|
| 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: | 372.37 | ALogp: | 2.9 |
| HBD: | 3 | HBA: | 7 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 108.8 | Aromatic Rings: | 4 |
| Heavy Atoms: | 27 | QED Weighted: | 0.554 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.062 | MDCK Permeability: | 0.00001250 |
| Pgp-inhibitor: | 0.012 | Pgp-substrate: | 0.031 |
| Human Intestinal Absorption (HIA): | 0.022 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.01 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.022 | Plasma Protein Binding (PPB): | 99.76% |
| Volume Distribution (VD): | 0.353 | Fu: | 1.60% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.064 | CYP1A2-substrate: | 0.265 |
| CYP2C19-inhibitor: | 0.202 | CYP2C19-substrate: | 0.412 |
| CYP2C9-inhibitor: | 0.767 | CYP2C9-substrate: | 0.934 |
| CYP2D6-inhibitor: | 0.384 | CYP2D6-substrate: | 0.146 |
| CYP3A4-inhibitor: | 0.257 | CYP3A4-substrate: | 0.35 |
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ADMET: Excretion
| Clearance (CL): | 1.863 | Half-life (T1/2): | 0.614 |
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ADMET: Toxicity
| hERG Blockers: | 0.017 | Human Hepatotoxicity (H-HT): | 0.235 |
| Drug-inuced Liver Injury (DILI): | 0.774 | AMES Toxicity: | 0.296 |
| Rat Oral Acute Toxicity: | 0.833 | Maximum Recommended Daily Dose: | 0.944 |
| Skin Sensitization: | 0.886 | Carcinogencity: | 0.447 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.832 |
| Respiratory Toxicity: | 0.501 |
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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 | ||
 |
D07MGA |  |
0.301 | ||||
|
D06GCK |  |
0.268 | ||||
|
D0K8KX |  |
0.267 | ||||
|
D04AIT |  |
0.260 | ||||
|
D08NQZ |  |
0.256 | ||||
|
D0H6QU |  |
0.250 | ||||
|
D0H1AR |  |
0.246 | ||||
|
D0S0LZ |  |
0.246 | ||||
|
D0L1JW |  |
0.244 | ||||
|
D0J2NK |  |
0.242 | ||||