NPs Basic Information
|
Name |
Rhytidenone B
|
| Molecular Formula | C20H18O4 | |
| IUPAC Name* |
(4R,4aS)-4-hydroxyspiro[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
|
|
| SMILES |
C1CC2([C@@H]3[C@@H](CCC(=O)C3=C1)O)OC4=CC=CC5=C4C(=CC=C5)O2
|
|
| InChI |
InChI=1S/C20H18O4/c21-14-9-10-15(22)19-13(14)6-3-11-20(19)23-16-7-1-4-12-5-2-8-17(24-20)18(12)16/h1-2,4-8,15,19,22H,3,9-11H2/t15-,19+/m1/s1
|
|
| InChIKey |
GVNJGLRZXITDMT-BEFAXECRSA-N
|
|
| Synonyms |
Rhytidenone B
|
|
| CAS | NA | |
| PubChem CID | 139585030 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 322.4 | ALogp: | 3.1 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 55.8 | Aromatic Rings: | 5 |
| Heavy Atoms: | 24 | QED Weighted: | 0.792 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.854 | MDCK Permeability: | 0.00002150 |
| Pgp-inhibitor: | 0.997 | Pgp-substrate: | 0.039 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.406 |
| 30% Bioavailability (F30%): | 0.02 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.798 | Plasma Protein Binding (PPB): | 96.57% |
| Volume Distribution (VD): | 0.748 | Fu: | 1.76% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.848 | CYP1A2-substrate: | 0.223 |
| CYP2C19-inhibitor: | 0.869 | CYP2C19-substrate: | 0.11 |
| CYP2C9-inhibitor: | 0.685 | CYP2C9-substrate: | 0.714 |
| CYP2D6-inhibitor: | 0.167 | CYP2D6-substrate: | 0.368 |
| CYP3A4-inhibitor: | 0.404 | CYP3A4-substrate: | 0.239 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 9.454 | Half-life (T1/2): | 0.234 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.181 | Human Hepatotoxicity (H-HT): | 0.912 |
| Drug-inuced Liver Injury (DILI): | 0.133 | AMES Toxicity: | 0.737 |
| Rat Oral Acute Toxicity: | 0.895 | Maximum Recommended Daily Dose: | 0.84 |
| Skin Sensitization: | 0.5 | Carcinogencity: | 0.923 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.048 |
| Respiratory Toxicity: | 0.971 |
——————————————————————————————————————————
*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 | ||
| ENC005581 |  |
0.892 | D08CCE |  |
0.262 | ||
| ENC003288 |  |
0.775 | D00JRA |  |
0.255 | ||
| ENC003287 |  |
0.775 | D06ZEE |  |
0.252 | ||
| ENC003289 |  |
0.726 | D09IOI |  |
0.250 | ||
| ENC003290 |  |
0.707 | D06TJJ |  |
0.246 | ||
| ENC001972 |  |
0.614 | D0U5OE |  |
0.245 | ||
| ENC003417 |  |
0.596 | D0O6IZ |  |
0.242 | ||
| ENC003563 |  |
0.587 | D05MQK |  |
0.242 | ||
| ENC003412 |  |
0.571 | D06GDY |  |
0.237 | ||
| ENC003413 |  |
0.571 | D0G3AQ |  |
0.236 | ||