NPs Basic Information
|
Name |
4-dehydroxyaltersolanol A
|
| Molecular Formula | C16H16O7 | |
| IUPAC Name* |
(1S,2R,3S)-1,2,3,8-tetrahydroxy-6-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione
|
|
| SMILES |
C[C@@]1(CC2=C([C@@H]([C@H]1O)O)C(=O)C3=C(C2=O)C=C(C=C3O)OC)O
|
|
| InChI |
InChI=1S/C16H16O7/c1-16(22)5-8-11(14(20)15(16)21)13(19)10-7(12(8)18)3-6(23-2)4-9(10)17/h3-4,14-15,17,20-22H,5H2,1-2H3/t14-,15+,16-/m0/s1
|
|
| InChIKey |
LWVJBIHQFDYBOY-XHSDSOJGSA-N
|
|
| Synonyms |
4-dehydroxyaltersolanol A; CHEMBL4457480
|
|
| CAS | NA | |
| PubChem CID | 139583501 | |
| ChEMBL ID | CHEMBL4457480 |
*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: | 320.29 | ALogp: | -0.2 |
| HBD: | 4 | HBA: | 7 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 124.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 23 | QED Weighted: | 0.589 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.803 | MDCK Permeability: | 0.00000451 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.997 |
| Human Intestinal Absorption (HIA): | 0.137 | 20% Bioavailability (F20%): | 0.225 |
| 30% Bioavailability (F30%): | 0.074 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.043 | Plasma Protein Binding (PPB): | 93.82% |
| Volume Distribution (VD): | 0.87 | Fu: | 10.70% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.11 | CYP1A2-substrate: | 0.566 |
| CYP2C19-inhibitor: | 0.017 | CYP2C19-substrate: | 0.148 |
| CYP2C9-inhibitor: | 0.035 | CYP2C9-substrate: | 0.469 |
| CYP2D6-inhibitor: | 0.018 | CYP2D6-substrate: | 0.198 |
| CYP3A4-inhibitor: | 0.053 | CYP3A4-substrate: | 0.167 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 9.821 | Half-life (T1/2): | 0.809 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.018 | Human Hepatotoxicity (H-HT): | 0.25 |
| Drug-inuced Liver Injury (DILI): | 0.631 | AMES Toxicity: | 0.504 |
| Rat Oral Acute Toxicity: | 0.077 | Maximum Recommended Daily Dose: | 0.896 |
| Skin Sensitization: | 0.621 | Carcinogencity: | 0.126 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.244 |
| Respiratory Toxicity: | 0.487 |
——————————————————————————————————————————
*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 | ||
| ENC005363 |  |
0.776 | D07MGA |  |
0.284 | ||
| ENC000783 |  |
0.699 | D0R9WP |  |
0.272 | ||
| ENC004679 |  |
0.694 | D01XWG |  |
0.271 | ||
| ENC000941 |  |
0.690 | D0C9XJ |  |
0.265 | ||
| ENC000958 |  |
0.671 | D07VLY |  |
0.265 | ||
| ENC000880 |  |
0.595 | D01XDL |  |
0.262 | ||
| ENC003228 |  |
0.523 | D08NQZ |  |
0.261 | ||
| ENC005543 |  |
0.489 | D0H1AR |  |
0.261 | ||
| ENC003536 |  |
0.488 | D0R6RC |  |
0.256 | ||
| ENC005156 |  |
0.481 | D0J2NK |  |
0.256 | ||