NPs Basic Information
|
Name |
(1S,9R,12S,16R)-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione
|
| Molecular Formula | C16H18O4 | |
| IUPAC Name* |
(1S,9R,12S,16R)-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione
|
|
| SMILES |
C[C@]12CCC[C@]3([C@@H]1[C@@H](C=C4C2=CC(=O)OC4)OC3=O)C
|
|
| InChI |
InChI=1S/C16H18O4/c1-15-4-3-5-16(2)13(15)11(20-14(16)18)6-9-8-19-12(17)7-10(9)15/h6-7,11,13H,3-5,8H2,1-2H3/t11-,13-,15-,16+/m1/s1
|
|
| InChIKey |
CADKOFRWMORBOD-CUBALJKWSA-N
|
|
| Synonyms |
CHEMBL446029; SCHEMBL7493308; CJ-14445
|
|
| CAS | NA | |
| PubChem CID | 9882005 | |
| ChEMBL ID | CHEMBL446029 |
*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: | 274.31 | ALogp: | 1.8 |
| HBD: | 0 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 52.6 | Aromatic Rings: | 4 |
| Heavy Atoms: | 20 | QED Weighted: | 0.637 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.245 | MDCK Permeability: | 0.00003700 |
| Pgp-inhibitor: | 0.954 | Pgp-substrate: | 0.017 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.997 |
| 30% Bioavailability (F30%): | 0.936 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.257 | Plasma Protein Binding (PPB): | 62.39% |
| Volume Distribution (VD): | 0.561 | Fu: | 56.02% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.037 | CYP1A2-substrate: | 0.808 |
| CYP2C19-inhibitor: | 0.041 | CYP2C19-substrate: | 0.714 |
| CYP2C9-inhibitor: | 0.036 | CYP2C9-substrate: | 0.043 |
| CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.044 |
| CYP3A4-inhibitor: | 0.369 | CYP3A4-substrate: | 0.75 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 16.454 | Half-life (T1/2): | 0.542 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.001 | Human Hepatotoxicity (H-HT): | 0.191 |
| Drug-inuced Liver Injury (DILI): | 0.42 | AMES Toxicity: | 0.311 |
| Rat Oral Acute Toxicity: | 0.522 | Maximum Recommended Daily Dose: | 0.262 |
| Skin Sensitization: | 0.938 | Carcinogencity: | 0.837 |
| Eye Corrosion: | 0.994 | Eye Irritation: | 0.927 |
| Respiratory Toxicity: | 0.931 |
——————————————————————————————————————————
*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 | ||
| ENC005203 |  |
1.000 | D0D2VS |  |
0.286 | ||
| ENC002394 |  |
1.000 | D0G6AB |  |
0.283 | ||
| ENC002903 |  |
0.701 | D0G8BV |  |
0.277 | ||
| ENC002851 |  |
0.597 | D04GJN |  |
0.265 | ||
| ENC002850 |  |
0.541 | D0C7JF |  |
0.255 | ||
| ENC003795 |  |
0.520 | D0K7LU |  |
0.250 | ||
| ENC000924 |  |
0.519 | D01CKY |  |
0.250 | ||
| ENC003323 |  |
0.506 | D06AEO |  |
0.245 | ||
| ENC002056 |  |
0.411 | D0F2AK |  |
0.242 | ||
| ENC003679 |  |
0.386 | D04ATM |  |
0.238 | ||