NPs Basic Information
|
Name |
3a,10b-Dimethyl-1,2,3,3a,5a,7,10b,10c-octahydro-5,8-dioxa-acephenanthrylene-4,9-dione
|
| Molecular Formula | C16H18O4 | |
| IUPAC Name* |
1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione
|
|
| SMILES |
CC12CCCC3(C1C(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
|
|
| InChIKey |
CADKOFRWMORBOD-UHFFFAOYSA-N
|
|
| Synonyms |
3a,10b-dimethyl-1,2,3,3a,5a,7,10b,10c-octahydro-5,8-dioxa-acephenanthrylene-4,9-dione
|
|
| CAS | NA | |
| PubChem CID | 20649490 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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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 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.991 | MDCK Permeability: | 0.00003430 |
| Pgp-inhibitor: | 0.96 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.988 |
| 30% Bioavailability (F30%): | 0.577 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.317 | Plasma Protein Binding (PPB): | 71.22% |
| Volume Distribution (VD): | 0.456 | Fu: | 53.46% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.045 | CYP1A2-substrate: | 0.508 |
| CYP2C19-inhibitor: | 0.105 | CYP2C19-substrate: | 0.805 |
| CYP2C9-inhibitor: | 0.082 | CYP2C9-substrate: | 0.057 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.079 |
| CYP3A4-inhibitor: | 0.502 | CYP3A4-substrate: | 0.671 |
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ADMET: Excretion
| Clearance (CL): | 15.252 | Half-life (T1/2): | 0.478 |
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ADMET: Toxicity
| hERG Blockers: | 0 | Human Hepatotoxicity (H-HT): | 0.074 |
| Drug-inuced Liver Injury (DILI): | 0.661 | AMES Toxicity: | 0.368 |
| Rat Oral Acute Toxicity: | 0.628 | Maximum Recommended Daily Dose: | 0.541 |
| Skin Sensitization: | 0.913 | Carcinogencity: | 0.867 |
| Eye Corrosion: | 0.656 | Eye Irritation: | 0.932 |
| Respiratory Toxicity: | 0.885 |
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*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 | ||
| ENC001928 |  |
1.000 | D0D2VS |  |
0.286 | ||
| ENC005203 |  |
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 | ||