NPs Basic Information
|
Name |
Alternate A
|
| Molecular Formula | C16H18O6 | |
| IUPAC Name* |
3,7-dihydroxy-2,9-dimethoxy-4a-methyl-3,4-dihydro-2H-benzo[c]chromen-6-one
|
|
| SMILES |
COc1cc(O)c2c(c1)C1=CC(OC)C(O)CC1(C)OC2=O
|
|
| InChI |
InChI=1S/C16H18O6/c1-16-7-12(18)13(21-3)6-10(16)9-4-8(20-2)5-11(17)14(9)15(19)22-16/h4-6,12-13,17-18H,7H2,1-3H3
|
|
| InChIKey |
SONKZILDRXGVSH-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: | 306.31 | ALogp: | 1.5 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 85.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 22 | QED Weighted: | 0.813 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.706 | MDCK Permeability: | 0.00001890 |
| Pgp-inhibitor: | 0.013 | Pgp-substrate: | 0.023 |
| Human Intestinal Absorption (HIA): | 0.397 | 20% Bioavailability (F20%): | 0.531 |
| 30% Bioavailability (F30%): | 0.874 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.963 | Plasma Protein Binding (PPB): | 86.11% |
| Volume Distribution (VD): | 1.101 | Fu: | 16.64% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.632 | CYP1A2-substrate: | 0.745 |
| CYP2C19-inhibitor: | 0.112 | CYP2C19-substrate: | 0.803 |
| CYP2C9-inhibitor: | 0.153 | CYP2C9-substrate: | 0.803 |
| CYP2D6-inhibitor: | 0.161 | CYP2D6-substrate: | 0.595 |
| CYP3A4-inhibitor: | 0.387 | CYP3A4-substrate: | 0.461 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 12.788 | Half-life (T1/2): | 0.517 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.07 | Human Hepatotoxicity (H-HT): | 0.776 |
| Drug-inuced Liver Injury (DILI): | 0.325 | AMES Toxicity: | 0.044 |
| Rat Oral Acute Toxicity: | 0.123 | Maximum Recommended Daily Dose: | 0.952 |
| Skin Sensitization: | 0.394 | Carcinogencity: | 0.299 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.085 |
| Respiratory Toxicity: | 0.797 |
——————————————————————————————————————————
*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 | ||
| ENC004850 |  |
0.812 | D07MGA |  |
0.274 | ||
| ENC003769 |  |
0.812 | D06GCK |  |
0.252 | ||
| ENC003974 |  |
0.812 | D0C1SF |  |
0.250 | ||
| ENC003686 |  |
0.812 | D0P1FO |  |
0.240 | ||
| ENC005177 |  |
0.773 | D0L1JW |  |
0.239 | ||
| ENC000971 |  |
0.773 | D0J4IX |  |
0.232 | ||
| ENC004819 |  |
0.773 | D04UTT |  |
0.232 | ||
| ENC005362 |  |
0.773 | D0D4HN |  |
0.229 | ||
| ENC000620 |  |
0.773 | D0G4KG |  |
0.228 | ||
| ENC006131 |  |
0.773 | D02LZB |  |
0.227 | ||