NPs Basic Information
|
Name |
(3S,4R,6aS,10aR)-4-hydroxy-7,7,10a-trimethyl-5,6,7,10a-tetrahydro-3H-3,6a-methanobenzo[c][1,2]dioxocin-10(4H)-one
|
| Molecular Formula | C14H20O4 | |
| IUPAC Name* |
9-hydroxy-2,2,6-trimethyl-7,8-dioxatricyclo[6.3.1.01,6]dodec-3-en-5-one
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|
| SMILES |
CC1(C)C=CC(=O)C2(C)OOC3CC12CCC3O
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|
| InChI |
InChI=1S/C14H20O4/c1-12(2)6-5-11(16)13(3)14(12)7-4-9(15)10(8-14)17-18-13/h5-6,9-10,15H,4,7-8H2,1-3H3/t9?,10?,13-,14?/m0/s1
|
|
| InChIKey |
JWSNYZFGMPURDW-WYZDFKRPSA-N
|
|
| Synonyms |
NA
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|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 252.31 | ALogp: | 1.8 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 55.8 | Aromatic Rings: | 3 |
| Heavy Atoms: | 18 | QED Weighted: | 0.672 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.618 | MDCK Permeability: | 0.00003090 |
| Pgp-inhibitor: | 0.016 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.01 |
| 30% Bioavailability (F30%): | 0.004 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.508 | Plasma Protein Binding (PPB): | 77.90% |
| Volume Distribution (VD): | 1.647 | Fu: | 30.33% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.018 | CYP1A2-substrate: | 0.838 |
| CYP2C19-inhibitor: | 0.078 | CYP2C19-substrate: | 0.895 |
| CYP2C9-inhibitor: | 0.04 | CYP2C9-substrate: | 0.19 |
| CYP2D6-inhibitor: | 0.014 | CYP2D6-substrate: | 0.303 |
| CYP3A4-inhibitor: | 0.071 | CYP3A4-substrate: | 0.86 |
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ADMET: Excretion
| Clearance (CL): | 7.365 | Half-life (T1/2): | 0.372 |
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ADMET: Toxicity
| hERG Blockers: | 0.039 | Human Hepatotoxicity (H-HT): | 0.368 |
| Drug-inuced Liver Injury (DILI): | 0.046 | AMES Toxicity: | 0.388 |
| Rat Oral Acute Toxicity: | 0.848 | Maximum Recommended Daily Dose: | 0.906 |
| Skin Sensitization: | 0.375 | Carcinogencity: | 0.945 |
| Eye Corrosion: | 0.006 | Eye Irritation: | 0.24 |
| Respiratory Toxicity: | 0.902 |
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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 | ||
| ENC004436 |  |
0.607 | D0H1QY |  |
0.279 | ||
| ENC002905 |  |
0.607 | D02JNM |  |
0.272 | ||
| ENC003898 |  |
0.417 | D08PIQ |  |
0.271 | ||
| ENC003910 |  |
0.365 | D0D2TN |  |
0.271 | ||
| ENC002907 |  |
0.338 | D0D1SG |  |
0.263 | ||
| ENC004718 |  |
0.338 | D0P0HT |  |
0.260 | ||
| ENC003409 |  |
0.322 | D0V9DZ |  |
0.258 | ||
| ENC002546 |  |
0.317 | D0L2LS |  |
0.253 | ||
| ENC002547 |  |
0.317 | D0Y7IU |  |
0.250 | ||
| ENC000481 |  |
0.300 | D04QNO |  |
0.250 | ||