NPs Basic Information
|
Name |
2-ethoxycarbonyl-endocrocin
|
| Molecular Formula | C18H14O7 | |
| IUPAC Name* |
ethyl1,6,8-trihydroxy-3-methyl-9,10-dioxoanthracene-2-carboxylate
|
|
| SMILES |
CCOC(=O)c1c(C)cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=O
|
|
| InChI |
InChI=1S/C18H14O7/c1-3-25-18(24)12-7(2)4-9-14(16(12)22)17(23)13-10(15(9)21)5-8(19)6-11(13)20/h4-6,19-20,22H,3H2,1-2H3
|
|
| InChIKey |
PNMZIDHAAOVWPT-UHFFFAOYSA-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: | 342.3 | ALogp: | 2.1 |
| HBD: | 3 | HBA: | 7 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 121.1 | Aromatic Rings: | 3 |
| Heavy Atoms: | 25 | QED Weighted: | 0.612 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.285 | MDCK Permeability: | 0.00001500 |
| Pgp-inhibitor: | 0.09 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.071 | 20% Bioavailability (F20%): | 0.204 |
| 30% Bioavailability (F30%): | 0.994 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.021 | Plasma Protein Binding (PPB): | 100.06% |
| Volume Distribution (VD): | 0.402 | Fu: | 1.57% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.93 | CYP1A2-substrate: | 0.144 |
| CYP2C19-inhibitor: | 0.137 | CYP2C19-substrate: | 0.055 |
| CYP2C9-inhibitor: | 0.624 | CYP2C9-substrate: | 0.256 |
| CYP2D6-inhibitor: | 0.357 | CYP2D6-substrate: | 0.153 |
| CYP3A4-inhibitor: | 0.55 | CYP3A4-substrate: | 0.096 |
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ADMET: Excretion
| Clearance (CL): | 9.092 | Half-life (T1/2): | 0.192 |
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ADMET: Toxicity
| hERG Blockers: | 0.035 | Human Hepatotoxicity (H-HT): | 0.033 |
| Drug-inuced Liver Injury (DILI): | 0.938 | AMES Toxicity: | 0.779 |
| Rat Oral Acute Toxicity: | 0.023 | Maximum Recommended Daily Dose: | 0.7 |
| Skin Sensitization: | 0.178 | Carcinogencity: | 0.134 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.946 |
| Respiratory Toxicity: | 0.038 |
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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 | ||
| ENC005280 |  |
0.803 | D0N1FS |  |
0.321 | ||
| ENC000935 |  |
0.778 | D07MGA |  |
0.306 | ||
| ENC001929 |  |
0.641 | D0K8KX |  |
0.296 | ||
| ENC000571 |  |
0.628 | D04AIT |  |
0.276 | ||
| ENC000966 |  |
0.615 | D07VLY |  |
0.272 | ||
| ENC002067 |  |
0.600 | D0C9XJ |  |
0.272 | ||
| ENC000094 |  |
0.592 | D01XDL |  |
0.269 | ||
| ENC000335 |  |
0.577 | D01XWG |  |
0.269 | ||
| ENC002296 |  |
0.571 | D0AZ8C |  |
0.260 | ||
| ENC002031 |  |
0.570 | D0H1AR |  |
0.258 | ||