NPs Basic Information
|
Name |
(3R)-nordinone
|
| Molecular Formula | C18H24O5 | |
| IUPAC Name* |
16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,12-dione
|
|
| SMILES |
CC1CCCCCCCC(=O)Cc2cc(O)cc(O)c2C(=O)O1
|
|
| InChI |
InChI=1S/C18H24O5/c1-12-7-5-3-2-4-6-8-14(19)9-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,20-21H,2-9H2,1H3/t12-/m1/s1
|
|
| InChIKey |
JBVLZTRASUVBJM-GFCCVEGCSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 320.38 | ALogp: | 3.5 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 83.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 23 | QED Weighted: | 0.699 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.819 | MDCK Permeability: | 0.00002890 |
| Pgp-inhibitor: | 0.007 | Pgp-substrate: | 0.076 |
| Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.99 |
| 30% Bioavailability (F30%): | 0.448 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.173 | Plasma Protein Binding (PPB): | 95.64% |
| Volume Distribution (VD): | 0.574 | Fu: | 3.25% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.874 | CYP1A2-substrate: | 0.397 |
| CYP2C19-inhibitor: | 0.836 | CYP2C19-substrate: | 0.063 |
| CYP2C9-inhibitor: | 0.669 | CYP2C9-substrate: | 0.971 |
| CYP2D6-inhibitor: | 0.882 | CYP2D6-substrate: | 0.423 |
| CYP3A4-inhibitor: | 0.677 | CYP3A4-substrate: | 0.116 |
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ADMET: Excretion
| Clearance (CL): | 13.293 | Half-life (T1/2): | 0.927 |
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ADMET: Toxicity
| hERG Blockers: | 0.016 | Human Hepatotoxicity (H-HT): | 0.143 |
| Drug-inuced Liver Injury (DILI): | 0.816 | AMES Toxicity: | 0.067 |
| Rat Oral Acute Toxicity: | 0.165 | Maximum Recommended Daily Dose: | 0.528 |
| Skin Sensitization: | 0.643 | Carcinogencity: | 0.03 |
| Eye Corrosion: | 0.009 | Eye Irritation: | 0.399 |
| Respiratory Toxicity: | 0.715 |
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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 | ||
| ENC002297 |  |
0.818 | D07GRH |  |
0.277 | ||
| ENC005003 |  |
0.818 | D07MGA |  |
0.276 | ||
| ENC003318 |  |
0.795 | D0P6VV |  |
0.264 | ||
| ENC001527 |  |
0.775 | D00ZFP |  |
0.247 | ||
| ENC003871 |  |
0.694 | D03YVO |  |
0.243 | ||
| ENC001430 |  |
0.694 | D04JHN |  |
0.240 | ||
| ENC003872 |  |
0.694 | D0T3HY |  |
0.240 | ||
| ENC005002 |  |
0.694 | D0PG8O |  |
0.239 | ||
| ENC002298 |  |
0.640 | D0L9ZR |  |
0.236 | ||
| ENC005005 |  |
0.640 | D02NSF |  |
0.235 | ||