NPs Basic Information
|
Name |
Saturnispol C
|
| Molecular Formula | C22H24O4 | |
| IUPAC Name* |
(1R,3R,4S,7S)-3-hydroxy-5-(1-hydroxyhexa-2,4-dienylidene)-1,3-dimethyl-7-phenylbicyclo[2.2.2]octane-2,6-dione
|
|
| SMILES |
CC=CC=CC(=C1[C@@H]2C[C@H]([C@](C1=O)(C(=O)[C@]2(C)O)C)C3=CC=CC=C3)O
|
|
| InChI |
InChI=1S/C22H24O4/c1-4-5-7-12-17(23)18-16-13-15(14-10-8-6-9-11-14)21(2,19(18)24)20(25)22(16,3)26/h4-12,15-16,23,26H,13H2,1-3H3/t15-,16-,21+,22+/m0/s1
|
|
| InChIKey |
BYTNTFUMKVJFHV-RZTYQLBFSA-N
|
|
| Synonyms |
Saturnispol C
|
|
| CAS | NA | |
| PubChem CID | 139590668 | |
| 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: | 352.4 | ALogp: | 3.8 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 74.6 | Aromatic Rings: | 4 |
| Heavy Atoms: | 26 | QED Weighted: | 0.367 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.603 | MDCK Permeability: | 0.00002590 |
| Pgp-inhibitor: | 0.964 | Pgp-substrate: | 0.017 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.001 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.964 | Plasma Protein Binding (PPB): | 93.35% |
| Volume Distribution (VD): | 1.02 | Fu: | 4.52% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.024 | CYP1A2-substrate: | 0.417 |
| CYP2C19-inhibitor: | 0.156 | CYP2C19-substrate: | 0.88 |
| CYP2C9-inhibitor: | 0.045 | CYP2C9-substrate: | 0.171 |
| CYP2D6-inhibitor: | 0.009 | CYP2D6-substrate: | 0.104 |
| CYP3A4-inhibitor: | 0.9 | CYP3A4-substrate: | 0.868 |
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ADMET: Excretion
| Clearance (CL): | 7.837 | Half-life (T1/2): | 0.496 |
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ADMET: Toxicity
| hERG Blockers: | 0.069 | Human Hepatotoxicity (H-HT): | 0.169 |
| Drug-inuced Liver Injury (DILI): | 0.742 | AMES Toxicity: | 0.106 |
| Rat Oral Acute Toxicity: | 0.92 | Maximum Recommended Daily Dose: | 0.967 |
| Skin Sensitization: | 0.765 | Carcinogencity: | 0.865 |
| Eye Corrosion: | 0.297 | Eye Irritation: | 0.144 |
| Respiratory Toxicity: | 0.953 |
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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 | ||
| ENC003889 |  |
0.835 | D0W7RJ |  |
0.321 | ||
| ENC003250 |  |
0.361 | D06BYV |  |
0.310 | ||
| ENC003579 |  |
0.361 | D08EOD |  |
0.287 | ||
| ENC004114 |  |
0.346 | D05EPM |  |
0.284 | ||
| ENC003128 |  |
0.328 | D05VQI |  |
0.273 | ||
| ENC005987 |  |
0.315 | D0H0HJ |  |
0.269 | ||
| ENC005202 |  |
0.313 | D0MB8I |  |
0.265 | ||
| ENC003709 |  |
0.310 | D0R1BD |  |
0.264 | ||
| ENC003500 |  |
0.307 | D08FTG |  |
0.263 | ||
| ENC004472 |  |
0.305 | D0YA9Z |  |
0.259 | ||