NPs Basic Information
|
Name |
Phomopsichin D
|
| Molecular Formula | C15H16O7 | |
| IUPAC Name* |
methyl 7-hydroxy-3-(hydroxymethyl)-2-[(2S)-2-hydroxypropyl]-4-oxochromene-5-carboxylate
|
|
| SMILES |
C[C@@H](CC1=C(C(=O)C2=C(C=C(C=C2O1)O)C(=O)OC)CO)O
|
|
| InChI |
InChI=1S/C15H16O7/c1-7(17)3-11-10(6-16)14(19)13-9(15(20)21-2)4-8(18)5-12(13)22-11/h4-5,7,16-18H,3,6H2,1-2H3/t7-/m0/s1
|
|
| InChIKey |
AJFJHVAIVJZVEW-ZETCQYMHSA-N
|
|
| Synonyms |
Phomopsichin D
|
|
| CAS | NA | |
| PubChem CID | 139590407 | |
| 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: | 308.28 | ALogp: | 0.7 |
| HBD: | 3 | HBA: | 7 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 113.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 22 | QED Weighted: | 0.724 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.029 | MDCK Permeability: | 0.00003720 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.752 |
| Human Intestinal Absorption (HIA): | 0.072 | 20% Bioavailability (F20%): | 0.014 |
| 30% Bioavailability (F30%): | 0.801 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.21 | Plasma Protein Binding (PPB): | 64.01% |
| Volume Distribution (VD): | 1.055 | Fu: | 40.63% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.831 | CYP1A2-substrate: | 0.825 |
| CYP2C19-inhibitor: | 0.059 | CYP2C19-substrate: | 0.09 |
| CYP2C9-inhibitor: | 0.122 | CYP2C9-substrate: | 0.729 |
| CYP2D6-inhibitor: | 0.033 | CYP2D6-substrate: | 0.308 |
| CYP3A4-inhibitor: | 0.074 | CYP3A4-substrate: | 0.115 |
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ADMET: Excretion
| Clearance (CL): | 7.13 | Half-life (T1/2): | 0.954 |
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ADMET: Toxicity
| hERG Blockers: | 0.004 | Human Hepatotoxicity (H-HT): | 0.355 |
| Drug-inuced Liver Injury (DILI): | 0.829 | AMES Toxicity: | 0.248 |
| Rat Oral Acute Toxicity: | 0.007 | Maximum Recommended Daily Dose: | 0.609 |
| Skin Sensitization: | 0.248 | Carcinogencity: | 0.017 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.076 |
| Respiratory Toxicity: | 0.342 |
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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 | ||
| ENC004949 |  |
0.595 | D0G5UB |  |
0.280 | ||
| ENC002690 |  |
0.544 | D0K8KX |  |
0.280 | ||
| ENC003547 |  |
0.538 | D04AIT |  |
0.272 | ||
| ENC002462 |  |
0.506 | D0QD1G |  |
0.254 | ||
| ENC004951 |  |
0.500 | D0O6KE |  |
0.250 | ||
| ENC005902 |  |
0.500 | D04UTT |  |
0.245 | ||
| ENC004950 |  |
0.500 | D06GCK |  |
0.243 | ||
| ENC006026 |  |
0.487 | D02UFG |  |
0.238 | ||
| ENC005904 |  |
0.478 | D0U0OT |  |
0.238 | ||
| ENC003857 |  |
0.470 | D0Z3DY |  |
0.237 | ||