NPs Basic Information
|
Name |
(5R,7S)-5,7-dihydroxy-2-propyl-5,6,7,8-tetrahydro-4H-chromen-4-one
|
| Molecular Formula | C12H16O4 | |
| IUPAC Name* |
(5R,7S)-5,7-dihydroxy-2-propyl-5,6,7,8-tetrahydrochromen-4-one
|
|
| SMILES |
CCCC1=CC(=O)C2=C(O1)C[C@H](C[C@H]2O)O
|
|
| InChI |
InChI=1S/C12H16O4/c1-2-3-8-6-10(15)12-9(14)4-7(13)5-11(12)16-8/h6-7,9,13-14H,2-5H2,1H3/t7-,9+/m0/s1
|
|
| InChIKey |
BHGKRFMELBRFGR-IONNQARKSA-N
|
|
| Synonyms |
(5R,7S)-5,7-dihydroxy-2-propyl-5,6,7,8-tetrahydro-4H-chromen-4-one
|
|
| CAS | NA | |
| PubChem CID | 156582517 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 224.25 | ALogp: | 0.2 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 16 | QED Weighted: | 0.795 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.886 | MDCK Permeability: | 0.00002340 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.998 |
| Human Intestinal Absorption (HIA): | 0.015 | 20% Bioavailability (F20%): | 0.108 |
| 30% Bioavailability (F30%): | 0.983 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.137 | Plasma Protein Binding (PPB): | 64.46% |
| Volume Distribution (VD): | 0.812 | Fu: | 43.57% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.208 | CYP1A2-substrate: | 0.744 |
| CYP2C19-inhibitor: | 0.05 | CYP2C19-substrate: | 0.803 |
| CYP2C9-inhibitor: | 0.027 | CYP2C9-substrate: | 0.857 |
| CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.428 |
| CYP3A4-inhibitor: | 0.006 | CYP3A4-substrate: | 0.206 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 4.746 | Half-life (T1/2): | 0.606 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.029 | Human Hepatotoxicity (H-HT): | 0.919 |
| Drug-inuced Liver Injury (DILI): | 0.449 | AMES Toxicity: | 0.194 |
| Rat Oral Acute Toxicity: | 0.671 | Maximum Recommended Daily Dose: | 0.988 |
| Skin Sensitization: | 0.315 | Carcinogencity: | 0.775 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.087 |
| Respiratory Toxicity: | 0.651 |
——————————————————————————————————————————
*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 | ||
| ENC004403 |  |
0.673 | D00MIN |  |
0.233 | ||
| ENC004404 |  |
0.600 | D0L7AS |  |
0.216 | ||
| ENC001763 |  |
0.375 | D0CL9S |  |
0.216 | ||
| ENC004981 |  |
0.364 | D0O1UZ |  |
0.216 | ||
| ENC002793 |  |
0.355 | D0P1FO |  |
0.213 | ||
| ENC002179 |  |
0.324 | D06FVX |  |
0.206 | ||
| ENC004625 |  |
0.302 | D0R2KF |  |
0.203 | ||
| ENC002819 |  |
0.294 | D09PZO |  |
0.200 | ||
| ENC004982 |  |
0.294 | D0TS1Z |  |
0.200 | ||
| ENC003165 |  |
0.290 | D06WTZ |  |
0.192 | ||