NPs Basic Information
|
Name |
Akanthenin B
|
| Molecular Formula | C24H22O5 | |
| IUPAC Name* |
2-hexan-2-yl-11-hydroxy-5-methylnaphtho[2,3-h]chromene-4,7,12-trione
|
|
| SMILES |
CCCCC(C)c1cc(=O)c2c(C)cc3c(c2o1)C(=O)c1c(O)cccc1C3=O
|
|
| InChI |
InChI=1S/C24H22O5/c1-4-5-7-12(2)18-11-17(26)19-13(3)10-15-21(24(19)29-18)23(28)20-14(22(15)27)8-6-9-16(20)25/h6,8-12,25H,4-5,7H2,1-3H3
|
|
| InChIKey |
HYSGISFYJYNMBF-UHFFFAOYSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 390.44 | ALogp: | 4.9 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 84.6 | Aromatic Rings: | 4 |
| Heavy Atoms: | 29 | QED Weighted: | 0.514 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.958 | MDCK Permeability: | 0.00001730 |
| Pgp-inhibitor: | 0.696 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.012 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.999 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.027 | Plasma Protein Binding (PPB): | 101.17% |
| Volume Distribution (VD): | 0.426 | Fu: | 0.92% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.775 | CYP1A2-substrate: | 0.696 |
| CYP2C19-inhibitor: | 0.729 | CYP2C19-substrate: | 0.074 |
| CYP2C9-inhibitor: | 0.682 | CYP2C9-substrate: | 0.766 |
| CYP2D6-inhibitor: | 0.081 | CYP2D6-substrate: | 0.226 |
| CYP3A4-inhibitor: | 0.326 | CYP3A4-substrate: | 0.163 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 2.798 | Half-life (T1/2): | 0.029 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.447 |
| Drug-inuced Liver Injury (DILI): | 0.966 | AMES Toxicity: | 0.865 |
| Rat Oral Acute Toxicity: | 0.609 | Maximum Recommended Daily Dose: | 0.923 |
| Skin Sensitization: | 0.294 | Carcinogencity: | 0.947 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.891 |
| Respiratory Toxicity: | 0.079 |
——————————————————————————————————————————
*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 | ||
| ENC005570 |  |
0.778 | D0N1FS |  |
0.342 | ||
| ENC001989 |  |
0.705 | D0O6KE |  |
0.313 | ||
| ENC001964 |  |
0.636 | D06GCK |  |
0.274 | ||
| ENC005572 |  |
0.611 | D0EL2O |  |
0.269 | ||
| ENC005573 |  |
0.485 | D01UBX |  |
0.258 | ||
| ENC000337 |  |
0.483 | D04AIT |  |
0.255 | ||
| ENC001111 |  |
0.436 | D06FVX |  |
0.254 | ||
| ENC000087 |  |
0.398 | D01XWG |  |
0.253 | ||
| ENC004888 |  |
0.398 | D07IPB |  |
0.253 | ||
| ENC005280 |  |
0.389 | D06NSS |  |
0.250 | ||