NPs Basic Information
|
Name |
phomochromenone G
|
| Molecular Formula | C20H24O9 | |
| IUPAC Name* |
methyl6-hydroxy-1-(3-hydroxybutan-2-yloxy)-7-methoxy-3-methyl-10-oxo-3,4-dihydro-1H-pyrano[4,3-b]chromene-9-carboxylate
|
|
| SMILES |
COC(=O)c1cc(OC)c(O)c2oc3c(c(=O)c12)C(OC(C)C(C)O)OC(C)C3
|
|
| InChI |
InChI=1S/C20H24O9/c1-8-6-12-15(20(27-8)28-10(3)9(2)21)17(23)14-11(19(24)26-5)7-13(25-4)16(22)18(14)29-12/h7-10,20-22H,6H2,1-5H3/t8-,9-,10+,20+/m0/s1
|
|
| InChIKey |
BRWGZEWFJJYKKC-GANJFCNPSA-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: | 408.4 | ALogp: | 2.0 |
| HBD: | 2 | HBA: | 9 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 124.7 | Aromatic Rings: | 3 |
| Heavy Atoms: | 29 | QED Weighted: | 0.718 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.029 | MDCK Permeability: | 0.00003260 |
| Pgp-inhibitor: | 0.053 | Pgp-substrate: | 0.053 |
| Human Intestinal Absorption (HIA): | 0.023 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.015 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.196 | Plasma Protein Binding (PPB): | 73.23% |
| Volume Distribution (VD): | 1.102 | Fu: | 15.98% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.063 | CYP1A2-substrate: | 0.982 |
| CYP2C19-inhibitor: | 0.044 | CYP2C19-substrate: | 0.898 |
| CYP2C9-inhibitor: | 0.103 | CYP2C9-substrate: | 0.507 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.246 |
| CYP3A4-inhibitor: | 0.116 | CYP3A4-substrate: | 0.334 |
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ADMET: Excretion
| Clearance (CL): | 3.568 | Half-life (T1/2): | 0.719 |
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ADMET: Toxicity
| hERG Blockers: | 0.001 | Human Hepatotoxicity (H-HT): | 0.947 |
| Drug-inuced Liver Injury (DILI): | 0.986 | AMES Toxicity: | 0.595 |
| Rat Oral Acute Toxicity: | 0.331 | Maximum Recommended Daily Dose: | 0.064 |
| Skin Sensitization: | 0.19 | Carcinogencity: | 0.798 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.012 |
| Respiratory Toxicity: | 0.53 |
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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 | ||
| ENC003858 |  |
0.780 | D0C1SF |  |
0.265 | ||
| ENC003859 |  |
0.602 | D06GCK |  |
0.256 | ||
| ENC003857 |  |
0.549 | D00WVW |  |
0.246 | ||
| ENC004950 |  |
0.544 | D0QD1G |  |
0.237 | ||
| ENC004951 |  |
0.544 | D0G4KG |  |
0.236 | ||
| ENC004953 |  |
0.521 | D0T5XN |  |
0.235 | ||
| ENC004956 |  |
0.454 | D09PJX |  |
0.235 | ||
| ENC006065 |  |
0.388 | D09DHY |  |
0.234 | ||
| ENC002197 |  |
0.388 | D0O6KE |  |
0.231 | ||
| ENC003548 |  |
0.385 | D01XWG |  |
0.231 | ||