NPs Basic Information
|
Name |
Rhytidenone A
|
| Molecular Formula | C26H24O7 | |
| IUPAC Name* |
NA
|
|
| SMILES |
C[C@@H]1[C@]2(CCC(=O)O2)[C@@H]3[C@H](O1)[C@H]([C@@H]4C(=CCCC45OC6=CC=CC7=C6C(=CC=C7)O5)C3=O)O
|
|
| InChI |
InChI=1S/C26H24O7/c1-13-25(12-10-18(27)33-25)21-22(28)15-7-4-11-26(20(15)23(29)24(21)30-13)31-16-8-2-5-14-6-3-9-17(32-26)19(14)16/h2-3,5-9,13,20-21,23-24,29H,4,10-12H2,1H3/t13-,20+,21+,23+,24+,25-/m1/s1
|
|
| InChIKey |
OWOYIAIIPDKQQG-ISHZGQMXSA-N
|
|
| Synonyms |
Rhytidenone A
|
|
| CAS | NA | |
| PubChem CID | 139043988 | |
| 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: | 448.5 | ALogp: | 2.8 |
| HBD: | 1 | HBA: | 7 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 91.3 | Aromatic Rings: | 7 |
| Heavy Atoms: | 33 | QED Weighted: | 0.612 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.891 | MDCK Permeability: | 0.00003960 |
| Pgp-inhibitor: | 0.944 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.069 |
| 30% Bioavailability (F30%): | 0.949 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.499 | Plasma Protein Binding (PPB): | 94.96% |
| Volume Distribution (VD): | 1.175 | Fu: | 2.92% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.316 | CYP1A2-substrate: | 0.103 |
| CYP2C19-inhibitor: | 0.66 | CYP2C19-substrate: | 0.168 |
| CYP2C9-inhibitor: | 0.599 | CYP2C9-substrate: | 0.122 |
| CYP2D6-inhibitor: | 0.184 | CYP2D6-substrate: | 0.158 |
| CYP3A4-inhibitor: | 0.767 | CYP3A4-substrate: | 0.36 |
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ADMET: Excretion
| Clearance (CL): | 14.816 | Half-life (T1/2): | 0.103 |
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ADMET: Toxicity
| hERG Blockers: | 0.637 | Human Hepatotoxicity (H-HT): | 0.897 |
| Drug-inuced Liver Injury (DILI): | 0.157 | AMES Toxicity: | 0.494 |
| Rat Oral Acute Toxicity: | 0.935 | Maximum Recommended Daily Dose: | 0.848 |
| Skin Sensitization: | 0.377 | Carcinogencity: | 0.595 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.017 |
| Respiratory Toxicity: | 0.983 |
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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 | ||
| ENC003287 |  |
0.590 | D05MQK |  |
0.234 | ||
| ENC003288 |  |
0.590 | D01TSI |  |
0.225 | ||
| ENC003289 |  |
0.589 | D0V3ZA |  |
0.225 | ||
| ENC003642 |  |
0.587 | D06ZEE |  |
0.225 | ||
| ENC005581 |  |
0.557 | D01XDL |  |
0.222 | ||
| ENC003290 |  |
0.542 | D08CCE |  |
0.220 | ||
| ENC003411 |  |
0.478 | D09NNH |  |
0.219 | ||
| ENC003412 |  |
0.474 | D00JRA |  |
0.214 | ||
| ENC003415 |  |
0.474 | D0SP3D |  |
0.213 | ||
| ENC003413 |  |
0.474 | D09WKB |  |
0.211 | ||