NPs Basic Information
|
Name |
Hydroxyfungerin A
|
| Molecular Formula | C13H18N2O3 | |
| IUPAC Name* |
methyl (E)-3-[5-[(Z)-4-hydroxy-3-methylbut-2-enyl]-1-methylimidazol-4-yl]prop-2-enoate
|
|
| SMILES |
C/C(=C/CC1=C(N=CN1C)/C=C/C(=O)OC)/CO
|
|
| InChI |
InChI=1S/C13H18N2O3/c1-10(8-16)4-6-12-11(14-9-15(12)2)5-7-13(17)18-3/h4-5,7,9,16H,6,8H2,1-3H3/b7-5+,10-4-
|
|
| InChIKey |
ISZRKETYAXFJGG-SXHNFITHSA-N
|
|
| Synonyms |
Hydroxyfungerin A; methyl (E)-3-[5-[(Z)-4-hydroxy-3-methylbut-2-enyl]-1-methylimidazol-4-yl]prop-2-enoate
|
|
| CAS | NA | |
| PubChem CID | 11658864 | |
| 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: | 250.29 | ALogp: | 1.0 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 64.4 | Aromatic Rings: | 1 |
| Heavy Atoms: | 18 | QED Weighted: | 0.489 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.767 | MDCK Permeability: | 0.00001000 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.021 |
| Human Intestinal Absorption (HIA): | 0.03 | 20% Bioavailability (F20%): | 0.008 |
| 30% Bioavailability (F30%): | 0.477 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.692 | Plasma Protein Binding (PPB): | 39.13% |
| Volume Distribution (VD): | 0.953 | Fu: | 63.45% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.201 | CYP1A2-substrate: | 0.611 |
| CYP2C19-inhibitor: | 0.085 | CYP2C19-substrate: | 0.536 |
| CYP2C9-inhibitor: | 0.023 | CYP2C9-substrate: | 0.283 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.38 |
| CYP3A4-inhibitor: | 0.021 | CYP3A4-substrate: | 0.333 |
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ADMET: Excretion
| Clearance (CL): | 5.031 | Half-life (T1/2): | 0.945 |
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ADMET: Toxicity
| hERG Blockers: | 0.021 | Human Hepatotoxicity (H-HT): | 0.853 |
| Drug-inuced Liver Injury (DILI): | 0.142 | AMES Toxicity: | 0.04 |
| Rat Oral Acute Toxicity: | 0.435 | Maximum Recommended Daily Dose: | 0.52 |
| Skin Sensitization: | 0.704 | Carcinogencity: | 0.389 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.046 |
| Respiratory Toxicity: | 0.65 |
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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 | ||
| ENC001977 |  |
0.759 | D0A7MY |  |
0.250 | ||
| ENC005659 |  |
0.614 | D09QEI |  |
0.226 | ||
| ENC005660 |  |
0.492 | D05QDC |  |
0.202 | ||
| ENC005658 |  |
0.492 | D0B1IP |  |
0.202 | ||
| ENC005655 |  |
0.484 | D0B3HD |  |
0.194 | ||
| ENC005656 |  |
0.484 | D0S7WX |  |
0.191 | ||
| ENC005653 |  |
0.471 | D0UU9Y |  |
0.185 | ||
| ENC005654 |  |
0.431 | D01NJI |  |
0.183 | ||
| ENC005650 |  |
0.377 | D0I0DS |  |
0.183 | ||
| ENC005662 |  |
0.320 | D02PWM |  |
0.183 | ||