NPs Basic Information
|
Name |
2-hydroxy-5-((6-hydroxy-4-oxo-4H-pyran-2-yl) methyl)-2-propylchroman-4one
|
| Molecular Formula | C18H22O6 | |
| IUPAC Name* |
2-hydroxy-6-[5-(6-hydroxy-4-oxo-6-propyloxan-2-ylidene)pent-3-enyl]pyran-4-one
|
|
| SMILES |
CCCC1(O)CC(=O)CC(=CC=CCCc2cc(=O)cc(O)o2)O1
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|
| InChI |
InChI=1S/C18H22O6/c1-2-8-18(22)12-14(20)10-16(24-18)7-5-3-4-6-15-9-13(19)11-17(21)23-15/h3,5,7,9,11,21-22H,2,4,6,8,10,12H2,1H3/b5-3-,16-7+
|
|
| InChIKey |
OCHPSLUXSZSJPT-NUPSIHCRSA-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: | 334.37 | ALogp: | 2.6 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 97.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 24 | QED Weighted: | 0.828 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.728 | MDCK Permeability: | 0.00002460 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.005 |
| Human Intestinal Absorption (HIA): | 0.12 | 20% Bioavailability (F20%): | 0.1 |
| 30% Bioavailability (F30%): | 0.99 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.252 | Plasma Protein Binding (PPB): | 94.00% |
| Volume Distribution (VD): | 0.329 | Fu: | 4.66% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.051 | CYP1A2-substrate: | 0.837 |
| CYP2C19-inhibitor: | 0.147 | CYP2C19-substrate: | 0.194 |
| CYP2C9-inhibitor: | 0.182 | CYP2C9-substrate: | 0.934 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.204 |
| CYP3A4-inhibitor: | 0.08 | CYP3A4-substrate: | 0.249 |
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ADMET: Excretion
| Clearance (CL): | 10.172 | Half-life (T1/2): | 0.788 |
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ADMET: Toxicity
| hERG Blockers: | 0.028 | Human Hepatotoxicity (H-HT): | 0.604 |
| Drug-inuced Liver Injury (DILI): | 0.043 | AMES Toxicity: | 0.027 |
| Rat Oral Acute Toxicity: | 0.056 | Maximum Recommended Daily Dose: | 0.943 |
| Skin Sensitization: | 0.948 | Carcinogencity: | 0.843 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.102 |
| Respiratory Toxicity: | 0.429 |
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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 | ||
| ENC002840 |  |
0.367 | D0L7AS |  |
0.226 | ||
| ENC004536 |  |
0.320 | D0P1FO |  |
0.224 | ||
| ENC004535 |  |
0.320 | D06FVX |  |
0.207 | ||
| ENC003481 |  |
0.318 | D0O1UZ |  |
0.204 | ||
| ENC001763 |  |
0.276 | D02PMO |  |
0.195 | ||
| ENC002768 |  |
0.272 | D0Z4XW |  |
0.194 | ||
| ENC002869 |  |
0.271 | D03VFL |  |
0.189 | ||
| ENC004809 |  |
0.265 | D07UXP |  |
0.188 | ||
| ENC004625 |  |
0.265 | D0EV6T |  |
0.179 | ||
| ENC003694 |  |
0.258 | D0O3AB |  |
0.176 | ||