NPs Basic Information
|
Name |
Rhytidenone C
|
| Molecular Formula | C20H18O5 | |
| IUPAC Name* |
(3S,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
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|
| 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+/m0/s1
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| InChIKey |
QZXGWZACFKTEPU-ZOCIIQOWSA-N
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| Synonyms |
Rhytidenone C; CHEMBL3325618
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|
| CAS | NA | |
| PubChem CID | 118711057 | |
| ChEMBL ID | CHEMBL3325618 |
*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: | -4.871 | MDCK Permeability: | 0.00002580 |
| Pgp-inhibitor: | 0.667 | Pgp-substrate: | 0.014 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.078 |
| 30% Bioavailability (F30%): | 0.099 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.809 | Plasma Protein Binding (PPB): | 95.60% |
| Volume Distribution (VD): | 0.731 | Fu: | 2.54% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.605 | CYP1A2-substrate: | 0.118 |
| CYP2C19-inhibitor: | 0.572 | CYP2C19-substrate: | 0.147 |
| CYP2C9-inhibitor: | 0.467 | CYP2C9-substrate: | 0.612 |
| CYP2D6-inhibitor: | 0.119 | CYP2D6-substrate: | 0.227 |
| CYP3A4-inhibitor: | 0.197 | CYP3A4-substrate: | 0.182 |
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ADMET: Excretion
| Clearance (CL): | 12.988 | Half-life (T1/2): | 0.253 |
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ADMET: Toxicity
| hERG Blockers: | 0.064 | Human Hepatotoxicity (H-HT): | 0.827 |
| Drug-inuced Liver Injury (DILI): | 0.075 | AMES Toxicity: | 0.179 |
| Rat Oral Acute Toxicity: | 0.912 | Maximum Recommended Daily Dose: | 0.887 |
| Skin Sensitization: | 0.326 | Carcinogencity: | 0.907 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.043 |
| 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 |  |
1.000 | D08CCE |  |
0.257 | ||
| ENC003289 |  |
0.815 | D06TJJ |  |
0.252 | ||
| ENC005581 |  |
0.732 | D00JRA |  |
0.250 | ||
| ENC003290 |  |
0.690 | D05MQK |  |
0.248 | ||
| ENC003563 |  |
0.590 | D0O6IZ |  |
0.237 | ||
| ENC003417 |  |
0.582 | D09IOI |  |
0.234 | ||
| ENC003411 |  |
0.581 | D0U5OE |  |
0.230 | ||
| ENC003442 |  |
0.532 | D09LDR |  |
0.229 | ||
| ENC001972 |  |
0.532 | D0H6QU |  |
0.229 | ||
| ENC003412 |  |
0.526 | D06ZEE |  |
0.227 | ||