NPs Basic Information
|
Name |
Rhytidenone D
|
| Molecular Formula | C20H18O5 | |
| IUPAC Name* |
(3R,4S,4aS)-3,4-dihydroxyspiro[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 |
C1CC2([C@@H]3[C@@H]([C@@H](CC(=O)C3=C1)O)O)OC4=CC=CC5=C4C(=CC=C5)O2
|
|
| InChI |
InChI=1S/C20H18O5/c21-13-10-14(22)19(23)18-12(13)6-3-9-20(18)24-15-7-1-4-11-5-2-8-16(25-20)17(11)15/h1-2,4-8,14,18-19,22-23H,3,9-10H2/t14-,18+,19-/m1/s1
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|
| InChIKey |
QZXGWZACFKTEPU-MDASCCDHSA-N
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|
| Synonyms |
Rhytidenone D; CHEMBL3325619
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|
| CAS | NA | |
| PubChem CID | 118711058 | |
| ChEMBL ID | CHEMBL3325619 |
*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: | 338.4 | ALogp: | 2.1 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 76.0 | Aromatic Rings: | 5 |
| Heavy Atoms: | 25 | QED Weighted: | 0.772 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.872 | MDCK Permeability: | 0.00002660 |
| Pgp-inhibitor: | 0.802 | Pgp-substrate: | 0.066 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.093 |
| 30% Bioavailability (F30%): | 0.029 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.836 | Plasma Protein Binding (PPB): | 95.73% |
| Volume Distribution (VD): | 0.836 | Fu: | 2.17% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.545 | CYP1A2-substrate: | 0.093 |
| CYP2C19-inhibitor: | 0.586 | CYP2C19-substrate: | 0.142 |
| CYP2C9-inhibitor: | 0.468 | CYP2C9-substrate: | 0.562 |
| CYP2D6-inhibitor: | 0.056 | CYP2D6-substrate: | 0.197 |
| CYP3A4-inhibitor: | 0.198 | CYP3A4-substrate: | 0.19 |
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ADMET: Excretion
| Clearance (CL): | 10.522 | Half-life (T1/2): | 0.322 |
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ADMET: Toxicity
| hERG Blockers: | 0.083 | Human Hepatotoxicity (H-HT): | 0.85 |
| Drug-inuced Liver Injury (DILI): | 0.096 | AMES Toxicity: | 0.329 |
| Rat Oral Acute Toxicity: | 0.903 | Maximum Recommended Daily Dose: | 0.845 |
| Skin Sensitization: | 0.368 | Carcinogencity: | 0.893 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.036 |
| Respiratory Toxicity: | 0.975 |
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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 |  |
1.000 | D08CCE |  |
0.257 | ||
| ENC003289 |  |
0.815 | D06TJJ |  |
0.252 | ||
| ENC003642 |  |
0.775 | D00JRA |  |
0.250 | ||
| ENC005581 |  |
0.732 | D05MQK |  |
0.248 | ||
| ENC003290 |  |
0.690 | D0O6IZ |  |
0.237 | ||
| ENC003563 |  |
0.590 | D09IOI |  |
0.234 | ||
| ENC003417 |  |
0.582 | D0U5OE |  |
0.230 | ||
| ENC003411 |  |
0.581 | D09LDR |  |
0.229 | ||
| ENC001972 |  |
0.532 | D0H6QU |  |
0.229 | ||
| ENC003442 |  |
0.532 | D06ZEE |  |
0.227 | ||