NPs Basic Information
|
Name |
Alternatiol
|
| Molecular Formula | C16H14O8 | |
| IUPAC Name* |
methyl (3S,3aR)-3,6-dihydroxy-8-methoxy-3a-methyl-2,5-dioxocyclopenta[c]isochromene-3-carboxylate
|
|
| SMILES |
C[C@@]12C(=CC(=O)[C@@]1(C(=O)OC)O)C3=C(C(=CC(=C3)OC)O)C(=O)O2
|
|
| InChI |
InChI=1S/C16H14O8/c1-15-9(6-11(18)16(15,21)14(20)23-3)8-4-7(22-2)5-10(17)12(8)13(19)24-15/h4-6,17,21H,1-3H3/t15-,16+/m1/s1
|
|
| InChIKey |
JRDAVVGGFQXOJL-CVEARBPZSA-N
|
|
| Synonyms |
Alternatiol
|
|
| CAS | NA | |
| PubChem CID | 146682681 | |
| 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: | 334.28 | ALogp: | 0.6 |
| HBD: | 2 | HBA: | 8 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 119.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 24 | QED Weighted: | 0.596 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.274 | MDCK Permeability: | 0.00001780 |
| Pgp-inhibitor: | 0.426 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.581 | 20% Bioavailability (F20%): | 0.956 |
| 30% Bioavailability (F30%): | 0.988 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.382 | Plasma Protein Binding (PPB): | 76.49% |
| Volume Distribution (VD): | 1.247 | Fu: | 19.07% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.968 | CYP1A2-substrate: | 0.96 |
| CYP2C19-inhibitor: | 0.35 | CYP2C19-substrate: | 0.789 |
| CYP2C9-inhibitor: | 0.361 | CYP2C9-substrate: | 0.071 |
| CYP2D6-inhibitor: | 0.028 | CYP2D6-substrate: | 0.149 |
| CYP3A4-inhibitor: | 0.614 | CYP3A4-substrate: | 0.5 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 5.698 | Half-life (T1/2): | 0.318 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.021 | Human Hepatotoxicity (H-HT): | 0.524 |
| Drug-inuced Liver Injury (DILI): | 0.936 | AMES Toxicity: | 0.849 |
| Rat Oral Acute Toxicity: | 0.036 | Maximum Recommended Daily Dose: | 0.375 |
| Skin Sensitization: | 0.126 | Carcinogencity: | 0.083 |
| Eye Corrosion: | 0.008 | Eye Irritation: | 0.067 |
| Respiratory Toxicity: | 0.498 |
——————————————————————————————————————————
*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 | ||
| ENC006072 |  |
0.579 | D0C1SF |  |
0.265 | ||
| ENC002171 |  |
0.551 | D06GCK |  |
0.255 | ||
| ENC002311 |  |
0.551 | D07MGA |  |
0.250 | ||
| ENC002837 |  |
0.518 | D08NQZ |  |
0.244 | ||
| ENC003610 |  |
0.518 | D0J2NK |  |
0.240 | ||
| ENC004850 |  |
0.518 | D01XWG |  |
0.237 | ||
| ENC003974 |  |
0.518 | D0N1FS |  |
0.234 | ||
| ENC003805 |  |
0.518 | D0G4KG |  |
0.232 | ||
| ENC003686 |  |
0.518 | D09DHY |  |
0.231 | ||
| ENC003769 |  |
0.518 | D0B0AX |  |
0.231 | ||