NPs Basic Information
|
Name |
O-Methylalboatrin
|
| Molecular Formula | C15H20O3 | |
| IUPAC Name* |
(3R,3aR,9aR)-7-methoxy-3,5,9a-trimethyl-2,3,3a,4-tetrahydrofuro[2,3-b]chromene
|
|
| SMILES |
C[C@H]1CO[C@]2([C@@H]1CC3=C(O2)C=C(C=C3C)OC)C
|
|
| InChI |
InChI=1S/C15H20O3/c1-9-5-11(16-4)6-14-12(9)7-13-10(2)8-17-15(13,3)18-14/h5-6,10,13H,7-8H2,1-4H3/t10-,13+,15+/m0/s1
|
|
| InChIKey |
DMMZUPZWSVYWAR-PSOPSSQASA-N
|
|
| Synonyms |
O-Methylalboatrin
|
|
| CAS | NA | |
| PubChem CID | 25259945 | |
| 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: | 248.32 | ALogp: | 3.3 |
| HBD: | 0 | HBA: | 3 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 27.7 | Aromatic Rings: | 3 |
| Heavy Atoms: | 18 | QED Weighted: | 0.758 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.619 | MDCK Permeability: | 0.00002900 |
| Pgp-inhibitor: | 0.17 | Pgp-substrate: | 0.039 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.015 |
| 30% Bioavailability (F30%): | 0.095 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.259 | Plasma Protein Binding (PPB): | 95.75% |
| Volume Distribution (VD): | 1.203 | Fu: | 2.39% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.359 | CYP1A2-substrate: | 0.903 |
| CYP2C19-inhibitor: | 0.464 | CYP2C19-substrate: | 0.927 |
| CYP2C9-inhibitor: | 0.222 | CYP2C9-substrate: | 0.721 |
| CYP2D6-inhibitor: | 0.09 | CYP2D6-substrate: | 0.919 |
| CYP3A4-inhibitor: | 0.277 | CYP3A4-substrate: | 0.662 |
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ADMET: Excretion
| Clearance (CL): | 9.308 | Half-life (T1/2): | 0.382 |
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ADMET: Toxicity
| hERG Blockers: | 0.033 | Human Hepatotoxicity (H-HT): | 0.926 |
| Drug-inuced Liver Injury (DILI): | 0.874 | AMES Toxicity: | 0.071 |
| Rat Oral Acute Toxicity: | 0.027 | Maximum Recommended Daily Dose: | 0.289 |
| Skin Sensitization: | 0.096 | Carcinogencity: | 0.491 |
| Eye Corrosion: | 0.006 | Eye Irritation: | 0.408 |
| Respiratory Toxicity: | 0.508 |
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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 | ||
| ENC002088 |  |
0.732 | D0P1FO |  |
0.253 | ||
| ENC004832 |  |
0.724 | D0L7AS |  |
0.228 | ||
| ENC004831 |  |
0.644 | D09OBB |  |
0.227 | ||
| ENC002710 |  |
0.481 | D0C1SF |  |
0.223 | ||
| ENC004755 |  |
0.419 | D0K7LU |  |
0.222 | ||
| ENC004825 |  |
0.360 | D0F7CS |  |
0.222 | ||
| ENC004264 |  |
0.347 | D09PJX |  |
0.213 | ||
| ENC002579 |  |
0.314 | D0J1ML |  |
0.211 | ||
| ENC002478 |  |
0.314 | D0S5CH |  |
0.203 | ||
| ENC005584 |  |
0.314 | D0T6RC |  |
0.202 | ||