NPs Basic Information
|
Name |
(+)-Pseudodeflectusin
|
| Molecular Formula | C15H16O4 | |
| IUPAC Name* |
(7R,9S)-9-hydroxy-7-methyl-2-propan-2-ylidene-7,9-dihydro-6H-furo[3,2-h]isochromen-3-one
|
|
| SMILES |
C[C@@H]1CC2=C([C@H](O1)O)C3=C(C=C2)C(=O)C(=C(C)C)O3
|
|
| InChI |
InChI=1S/C15H16O4/c1-7(2)13-12(16)10-5-4-9-6-8(3)18-15(17)11(9)14(10)19-13/h4-5,8,15,17H,6H2,1-3H3/t8-,15+/m1/s1
|
|
| InChIKey |
LSQCSEQTJDZMSO-GLEZIHRCSA-N
|
|
| Synonyms |
(+)-PSEUDODEFLECTUSIN; CHEMBL2419841
|
|
| CAS | NA | |
| PubChem CID | 24763831 | |
| ChEMBL ID | CHEMBL2419841 |
*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: | 260.28 | ALogp: | 2.5 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 55.8 | Aromatic Rings: | 3 |
| Heavy Atoms: | 19 | QED Weighted: | 0.727 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.003 | MDCK Permeability: | 0.00001290 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.92 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.004 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.097 | Plasma Protein Binding (PPB): | 92.40% |
| Volume Distribution (VD): | 1.497 | Fu: | 10.62% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.918 | CYP1A2-substrate: | 0.922 |
| CYP2C19-inhibitor: | 0.104 | CYP2C19-substrate: | 0.876 |
| CYP2C9-inhibitor: | 0.338 | CYP2C9-substrate: | 0.395 |
| CYP2D6-inhibitor: | 0.108 | CYP2D6-substrate: | 0.259 |
| CYP3A4-inhibitor: | 0.073 | CYP3A4-substrate: | 0.626 |
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ADMET: Excretion
| Clearance (CL): | 7.514 | Half-life (T1/2): | 0.815 |
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ADMET: Toxicity
| hERG Blockers: | 0.022 | Human Hepatotoxicity (H-HT): | 0.961 |
| Drug-inuced Liver Injury (DILI): | 0.986 | AMES Toxicity: | 0.707 |
| Rat Oral Acute Toxicity: | 0.959 | Maximum Recommended Daily Dose: | 0.961 |
| Skin Sensitization: | 0.765 | Carcinogencity: | 0.905 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.02 |
| Respiratory Toxicity: | 0.953 |
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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 | ||
| ENC004986 |  |
0.754 | D0F7CS |  |
0.241 | ||
| ENC002979 |  |
0.625 | D0W6DG |  |
0.236 | ||
| ENC002693 |  |
0.486 | D03SKD |  |
0.232 | ||
| ENC002641 |  |
0.478 | D04JHN |  |
0.231 | ||
| ENC002640 |  |
0.451 | D02NSF |  |
0.226 | ||
| ENC003392 |  |
0.444 | D0X5KF |  |
0.223 | ||
| ENC001431 |  |
0.437 | D01XWG |  |
0.220 | ||
| ENC004297 |  |
0.368 | D01XDL |  |
0.220 | ||
| ENC002709 |  |
0.333 | D0T6WT |  |
0.219 | ||
| ENC004298 |  |
0.325 | D0H6QU |  |
0.211 | ||