NPs Basic Information
|
Name |
(-)-2,3-dihydrocitromycin
|
| Molecular Formula | C13H12O5 | |
| IUPAC Name* |
8,9-dihydroxy-2-methyl-3,5-dihydro-2H-pyrano[3,2-c]chromen-4-one
|
|
| SMILES |
CC1CC(=O)C2=C(O1)c1cc(O)c(O)cc1OC2
|
|
| InChI |
InChI=1S/C13H12O5/c1-6-2-9(14)8-5-17-12-4-11(16)10(15)3-7(12)13(8)18-6/h3-4,6,15-16H,2,5H2,1H3/t6-/m1/s1
|
|
| InChIKey |
SGTSJAOFFFAYJH-ZCFIWIBFSA-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: | 248.23 | ALogp: | 1.6 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 76.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 18 | QED Weighted: | 0.688 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.683 | MDCK Permeability: | 0.00001840 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.013 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.118 | Plasma Protein Binding (PPB): | 94.81% |
| Volume Distribution (VD): | 0.766 | Fu: | 5.21% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.97 | CYP1A2-substrate: | 0.217 |
| CYP2C19-inhibitor: | 0.218 | CYP2C19-substrate: | 0.065 |
| CYP2C9-inhibitor: | 0.457 | CYP2C9-substrate: | 0.643 |
| CYP2D6-inhibitor: | 0.887 | CYP2D6-substrate: | 0.352 |
| CYP3A4-inhibitor: | 0.253 | CYP3A4-substrate: | 0.173 |
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ADMET: Excretion
| Clearance (CL): | 17.225 | Half-life (T1/2): | 0.722 |
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ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.234 |
| Drug-inuced Liver Injury (DILI): | 0.957 | AMES Toxicity: | 0.43 |
| Rat Oral Acute Toxicity: | 0.821 | Maximum Recommended Daily Dose: | 0.762 |
| Skin Sensitization: | 0.363 | Carcinogencity: | 0.924 |
| Eye Corrosion: | 0.009 | Eye Irritation: | 0.446 |
| Respiratory Toxicity: | 0.791 |
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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 | ||
| ENC001505 |  |
0.493 | D07MGA |  |
0.321 | ||
| ENC005096 |  |
0.419 | D04AIT |  |
0.241 | ||
| ENC000960 |  |
0.397 | D02FCQ |  |
0.240 | ||
| ENC005249 |  |
0.397 | D0K8KX |  |
0.236 | ||
| ENC005248 |  |
0.397 | D0H6QU |  |
0.230 | ||
| ENC005718 |  |
0.397 | D07UXP |  |
0.226 | ||
| ENC002045 |  |
0.385 | D0F7CS |  |
0.222 | ||
| ENC005939 |  |
0.375 | D02NSF |  |
0.217 | ||
| ENC003772 |  |
0.370 | D0U3YB |  |
0.209 | ||
| ENC002975 |  |
0.365 | D04JHN |  |
0.209 | ||