NPs Basic Information
|
Name |
Rhytidenone E
|
| Molecular Formula | C21H20O5 | |
| IUPAC Name* |
(3R,4S,4aS)-4-hydroxy-3-methoxyspiro[2,3,4,4a,6,7-hexahydronaphthalene-5,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-1-one
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| SMILES |
CO[C@@H]1CC(=O)C2=CCCC3([C@@H]2[C@@H]1O)OC4=CC=CC5=C4C(=CC=C5)O3
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|
| InChI |
InChI=1S/C21H20O5/c1-24-17-11-14(22)13-7-4-10-21(19(13)20(17)23)25-15-8-2-5-12-6-3-9-16(26-21)18(12)15/h2-3,5-9,17,19-20,23H,4,10-11H2,1H3/t17-,19+,20-/m1/s1
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| InChIKey |
QMOVNMODXGSEMN-YZGWKJHDSA-N
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| Synonyms |
Rhytidenone E; CHEMBL3325620
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|
| CAS | NA | |
| PubChem CID | 118711059 | |
| ChEMBL ID | CHEMBL3325620 |
*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: | 2.7 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 65.0 | Aromatic Rings: | 5 |
| Heavy Atoms: | 26 | QED Weighted: | 0.846 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.799 | MDCK Permeability: | 0.00002650 |
| Pgp-inhibitor: | 0.989 | Pgp-substrate: | 0.099 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.16 |
| 30% Bioavailability (F30%): | 0.121 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.777 | Plasma Protein Binding (PPB): | 96.25% |
| Volume Distribution (VD): | 0.927 | Fu: | 1.81% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.407 | CYP1A2-substrate: | 0.199 |
| CYP2C19-inhibitor: | 0.512 | CYP2C19-substrate: | 0.229 |
| CYP2C9-inhibitor: | 0.604 | CYP2C9-substrate: | 0.122 |
| CYP2D6-inhibitor: | 0.109 | CYP2D6-substrate: | 0.217 |
| CYP3A4-inhibitor: | 0.473 | CYP3A4-substrate: | 0.299 |
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ADMET: Excretion
| Clearance (CL): | 11.112 | Half-life (T1/2): | 0.228 |
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ADMET: Toxicity
| hERG Blockers: | 0.23 | Human Hepatotoxicity (H-HT): | 0.879 |
| Drug-inuced Liver Injury (DILI): | 0.12 | AMES Toxicity: | 0.805 |
| Rat Oral Acute Toxicity: | 0.879 | Maximum Recommended Daily Dose: | 0.715 |
| Skin Sensitization: | 0.407 | Carcinogencity: | 0.869 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.051 |
| Respiratory Toxicity: | 0.978 |
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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 | ||
| ENC003288 |  |
0.815 | D08CCE |  |
0.286 | ||
| ENC003287 |  |
0.815 | D00JRA |  |
0.255 | ||
| ENC003642 |  |
0.726 | D05MQK |  |
0.252 | ||
| ENC005581 |  |
0.686 | D09WKB |  |
0.240 | ||
| ENC003290 |  |
0.667 | D06TJJ |  |
0.235 | ||
| ENC003563 |  |
0.589 | D0U5OE |  |
0.235 | ||
| ENC003417 |  |
0.515 | D0O6IZ |  |
0.230 | ||
| ENC003411 |  |
0.515 | D04BNP |  |
0.229 | ||
| ENC003413 |  |
0.510 | D09IOI |  |
0.228 | ||
| ENC003412 |  |
0.510 | D0UA0I |  |
0.227 | ||