NPs Basic Information
|
Name |
5-Cedranone
|
| Molecular Formula | C15H24O | |
| IUPAC Name* |
(1S,2R,5S,7S,8R)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undecan-9-one
|
|
| SMILES |
C[C@@H]1CC[C@@H]2[C@]13C[C@H](C2(C)C)[C@H](C(=O)C3)C
|
|
| InChI |
InChI=1S/C15H24O/c1-9-5-6-13-14(3,4)11-7-15(9,13)8-12(16)10(11)2/h9-11,13H,5-8H2,1-4H3/t9-,10-,11+,13+,15+/m1/s1
|
|
| InChIKey |
CHPQWDBBFXQHQC-SGOHARFASA-N
|
|
| Synonyms |
5-cedranone; Q67879626
|
|
| CAS | NA | |
| PubChem CID | 134158890 | |
| 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: | 220.35 | ALogp: | 4.0 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 17.1 | Aromatic Rings: | 3 |
| Heavy Atoms: | 16 | QED Weighted: | 0.592 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.665 | MDCK Permeability: | 0.00002100 |
| Pgp-inhibitor: | 0.053 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.569 |
| 30% Bioavailability (F30%): | 0.991 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.802 | Plasma Protein Binding (PPB): | 86.53% |
| Volume Distribution (VD): | 0.793 | Fu: | 16.19% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.229 | CYP1A2-substrate: | 0.465 |
| CYP2C19-inhibitor: | 0.203 | CYP2C19-substrate: | 0.879 |
| CYP2C9-inhibitor: | 0.27 | CYP2C9-substrate: | 0.162 |
| CYP2D6-inhibitor: | 0.026 | CYP2D6-substrate: | 0.605 |
| CYP3A4-inhibitor: | 0.488 | CYP3A4-substrate: | 0.342 |
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ADMET: Excretion
| Clearance (CL): | 18.025 | Half-life (T1/2): | 0.232 |
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ADMET: Toxicity
| hERG Blockers: | 0.024 | Human Hepatotoxicity (H-HT): | 0.352 |
| Drug-inuced Liver Injury (DILI): | 0.144 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.926 | Maximum Recommended Daily Dose: | 0.694 |
| Skin Sensitization: | 0.192 | Carcinogencity: | 0.576 |
| Eye Corrosion: | 0.912 | Eye Irritation: | 0.752 |
| Respiratory Toxicity: | 0.969 |
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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 | ||
| ENC001831 |  |
0.500 | D0S3WH |  |
0.303 | ||
| ENC003097 |  |
0.474 | D09NNA |  |
0.278 | ||
| ENC003109 |  |
0.474 | D04SFH |  |
0.276 | ||
| ENC002110 |  |
0.474 | D0H1QY |  |
0.263 | ||
| ENC001893 |  |
0.458 | D0I2SD |  |
0.261 | ||
| ENC001198 |  |
0.450 | D0D2TN |  |
0.261 | ||
| ENC002998 |  |
0.424 | D0I5DS |  |
0.261 | ||
| ENC001172 |  |
0.410 | D0U3GL |  |
0.253 | ||
| ENC002262 |  |
0.410 | D0Q6NZ |  |
0.253 | ||
| ENC003215 |  |
0.400 | D0P0HT |  |
0.250 | ||