NPs Basic Information
|
Name |
6-methoxy-2-ethoxycarbonyl-endocrocin
|
| Molecular Formula | C19H16O7 | |
| IUPAC Name* |
ethyl1,8-dihydroxy-6-methoxy-3-methyl-9,10-dioxoanthracene-2-carboxylate
|
|
| SMILES |
CCOC(=O)c1c(C)cc2c(c1O)C(=O)c1c(O)cc(OC)cc1C2=O
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|
| InChI |
InChI=1S/C19H16O7/c1-4-26-19(24)13-8(2)5-10-15(17(13)22)18(23)14-11(16(10)21)6-9(25-3)7-12(14)20/h5-7,20,22H,4H2,1-3H3
|
|
| InChIKey |
YYDKXCQZUVRSOD-UHFFFAOYSA-N
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|
| Synonyms |
NA
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|
| 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: | 356.33 | ALogp: | 2.4 |
| HBD: | 2 | HBA: | 7 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 110.1 | Aromatic Rings: | 3 |
| Heavy Atoms: | 26 | QED Weighted: | 0.694 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.219 | MDCK Permeability: | 0.00002790 |
| Pgp-inhibitor: | 0.274 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.046 | 20% Bioavailability (F20%): | 0.011 |
| 30% Bioavailability (F30%): | 0.935 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.018 | Plasma Protein Binding (PPB): | 98.18% |
| Volume Distribution (VD): | 0.422 | Fu: | 1.36% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.914 | CYP1A2-substrate: | 0.837 |
| CYP2C19-inhibitor: | 0.292 | CYP2C19-substrate: | 0.066 |
| CYP2C9-inhibitor: | 0.662 | CYP2C9-substrate: | 0.447 |
| CYP2D6-inhibitor: | 0.274 | CYP2D6-substrate: | 0.185 |
| CYP3A4-inhibitor: | 0.516 | CYP3A4-substrate: | 0.129 |
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ADMET: Excretion
| Clearance (CL): | 7.335 | Half-life (T1/2): | 0.061 |
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ADMET: Toxicity
| hERG Blockers: | 0.045 | Human Hepatotoxicity (H-HT): | 0.039 |
| Drug-inuced Liver Injury (DILI): | 0.942 | AMES Toxicity: | 0.821 |
| Rat Oral Acute Toxicity: | 0.036 | Maximum Recommended Daily Dose: | 0.844 |
| Skin Sensitization: | 0.111 | Carcinogencity: | 0.228 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.94 |
| Respiratory Toxicity: | 0.05 |
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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 | ||
| ENC005279 |  |
0.803 | D0N1FS |  |
0.324 | ||
| ENC000966 |  |
0.697 | D01XWG |  |
0.291 | ||
| ENC000935 |  |
0.617 | D06GCK |  |
0.287 | ||
| ENC000362 |  |
0.608 | D07VLY |  |
0.285 | ||
| ENC000336 |  |
0.593 | D0C9XJ |  |
0.285 | ||
| ENC005227 |  |
0.588 | D0A1DH |  |
0.261 | ||
| ENC000930 |  |
0.588 | D07MGA |  |
0.260 | ||
| ENC001497 |  |
0.566 | D0O6KE |  |
0.259 | ||
| ENC001063 |  |
0.558 | D01UBX |  |
0.258 | ||
| ENC005542 |  |
0.554 | D0WN0U |  |
0.257 | ||