NPs Basic Information
|
Name |
Dehydroaltenuene B
|
| Molecular Formula | C15H14O6 | |
| IUPAC Name* |
(3S,4aS)-3,7-dihydroxy-9-methoxy-4a-methyl-3,4-dihydrobenzo[c]chromene-2,6-dione
|
|
| SMILES |
C[C@]12C[C@@H](C(=O)C=C1C3=C(C(=CC(=C3)OC)O)C(=O)O2)O
|
|
| InChI |
InChI=1S/C15H14O6/c1-15-6-12(18)10(16)5-9(15)8-3-7(20-2)4-11(17)13(8)14(19)21-15/h3-5,12,17-18H,6H2,1-2H3/t12-,15-/m0/s1
|
|
| InChIKey |
JJAKYYZRBMQHHU-WFASDCNBSA-N
|
|
| Synonyms |
Dehydroaltenuene B; Dehyhdroaltenuenes B; CHEMBL482027
|
|
| CAS | NA | |
| PubChem CID | 11616254 | |
| ChEMBL ID | CHEMBL482027 |
*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: | 290.27 | ALogp: | 1.1 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 93.1 | Aromatic Rings: | 3 |
| Heavy Atoms: | 21 | QED Weighted: | 0.761 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.775 | MDCK Permeability: | 0.00001900 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.082 | 20% Bioavailability (F20%): | 0.088 |
| 30% Bioavailability (F30%): | 0.521 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.108 | Plasma Protein Binding (PPB): | 80.82% |
| Volume Distribution (VD): | 0.498 | Fu: | 18.57% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.805 | CYP1A2-substrate: | 0.75 |
| CYP2C19-inhibitor: | 0.152 | CYP2C19-substrate: | 0.482 |
| CYP2C9-inhibitor: | 0.218 | CYP2C9-substrate: | 0.447 |
| CYP2D6-inhibitor: | 0.059 | CYP2D6-substrate: | 0.222 |
| CYP3A4-inhibitor: | 0.635 | CYP3A4-substrate: | 0.233 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 12.471 | Half-life (T1/2): | 0.399 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.172 |
| Drug-inuced Liver Injury (DILI): | 0.777 | AMES Toxicity: | 0.095 |
| Rat Oral Acute Toxicity: | 0.165 | Maximum Recommended Daily Dose: | 0.738 |
| Skin Sensitization: | 0.315 | Carcinogencity: | 0.039 |
| Eye Corrosion: | 0.012 | Eye Irritation: | 0.24 |
| Respiratory Toxicity: | 0.823 |
——————————————————————————————————————————
*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 | ||
| ENC006131 |  |
0.676 | D07MGA |  |
0.297 | ||
| ENC005177 |  |
0.676 | D0C1SF |  |
0.271 | ||
| ENC002647 |  |
0.676 | D0J4IX |  |
0.240 | ||
| ENC000971 |  |
0.676 | D04UTT |  |
0.239 | ||
| ENC004851 |  |
0.676 | D06GCK |  |
0.235 | ||
| ENC002173 |  |
0.676 | D09WKB |  |
0.233 | ||
| ENC004819 |  |
0.676 | D01XWG |  |
0.231 | ||
| ENC005362 |  |
0.676 | D07VLY |  |
0.226 | ||
| ENC000620 |  |
0.676 | D0C9XJ |  |
0.226 | ||
| ENC006132 |  |
0.676 | D06XZW |  |
0.222 | ||