NPs Basic Information
|
Name |
methylberchemiaside
|
| Molecular Formula | C18H24O8 | |
| IUPAC Name* |
4-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]methoxy]-8-hydroxy-3,4-dihydro-2H-naphthalen-1-one
|
|
| SMILES |
COC1C(CO)OC(COC2CCC(=O)c3c(O)cccc32)C(O)C1O
|
|
| InChI |
InChI=1S/C18H24O8/c1-24-18-13(7-19)26-14(16(22)17(18)23)8-25-12-6-5-11(21)15-9(12)3-2-4-10(15)20/h2-4,12-14,16-20,22-23H,5-8H2,1H3/t12-,13?,14?,16?,17?,18?/m1/s1
|
|
| InChIKey |
KQVUNHGBSKVOLQ-HKUAFEEUSA-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: | 368.38 | ALogp: | -0.1 |
| HBD: | 4 | HBA: | 8 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 125.7 | Aromatic Rings: | 3 |
| Heavy Atoms: | 26 | QED Weighted: | 0.586 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.479 | MDCK Permeability: | 0.00011125 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.079 |
| Human Intestinal Absorption (HIA): | 0.958 | 20% Bioavailability (F20%): | 0.362 |
| 30% Bioavailability (F30%): | 0.98 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.593 | Plasma Protein Binding (PPB): | 27.14% |
| Volume Distribution (VD): | 1.423 | Fu: | 62.07% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.01 | CYP1A2-substrate: | 0.086 |
| CYP2C19-inhibitor: | 0.014 | CYP2C19-substrate: | 0.377 |
| CYP2C9-inhibitor: | 0.004 | CYP2C9-substrate: | 0.282 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.244 |
| CYP3A4-inhibitor: | 0.013 | CYP3A4-substrate: | 0.139 |
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ADMET: Excretion
| Clearance (CL): | 3.512 | Half-life (T1/2): | 0.236 |
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ADMET: Toxicity
| hERG Blockers: | 0.032 | Human Hepatotoxicity (H-HT): | 0.151 |
| Drug-inuced Liver Injury (DILI): | 0.422 | AMES Toxicity: | 0.608 |
| Rat Oral Acute Toxicity: | 0.434 | Maximum Recommended Daily Dose: | 0.017 |
| Skin Sensitization: | 0.314 | Carcinogencity: | 0.339 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.011 |
| Respiratory Toxicity: | 0.041 |
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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 | ||
| ENC002252 |  |
0.421 | D06BQU |  |
0.323 | ||
| ENC002027 |  |
0.421 | D0I9HF |  |
0.293 | ||
| ENC005395 |  |
0.421 | D06ALD |  |
0.290 | ||
| ENC005241 |  |
0.421 | D0Y7DP |  |
0.283 | ||
| ENC004791 |  |
0.421 | D07XSN |  |
0.283 | ||
| ENC002649 |  |
0.421 | D01TNW |  |
0.282 | ||
| ENC005615 |  |
0.389 | D0S0NK |  |
0.277 | ||
| ENC005067 |  |
0.375 | D0TC7C |  |
0.268 | ||
| ENC002593 |  |
0.375 | D0G5AG |  |
0.263 | ||
| ENC003267 |  |
0.375 | D0C9XJ |  |
0.262 | ||