NPs Basic Information
|
Name |
1,2,4,5-tetrahydroxy-7-methoxy-2-methyl-1,2,3,4-tetrahydroanthracene-9,10-dione
|
| Molecular Formula | C16H16O7 | |
| IUPAC Name* |
1,3,4,8-tetrahydroxy-6-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione
|
|
| SMILES |
COc1cc(O)c2c(c1)C(=O)C1=C(C2=O)C(O)CC(C)(O)C1O
|
|
| InChI |
InChI=1S/C16H16O7/c1-16(22)5-9(18)11-12(15(16)21)13(19)7-3-6(23-2)4-8(17)10(7)14(11)20/h3-4,9,15,17-18,21-22H,5H2,1-2H3/t9-,15+,16-/m1/s1
|
|
| InChIKey |
FBEVKVYFIPTUOD-JVZDSHEPSA-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: | 320.3 | ALogp: | 0.0 |
| HBD: | 4 | HBA: | 7 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 124.3 | Aromatic Rings: | 3 |
| Heavy Atoms: | 23 | QED Weighted: | 0.589 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.679 | MDCK Permeability: | 0.00000663 |
| Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0.44 |
| Human Intestinal Absorption (HIA): | 0.797 | 20% Bioavailability (F20%): | 0.168 |
| 30% Bioavailability (F30%): | 0.986 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.021 | Plasma Protein Binding (PPB): | 95.02% |
| Volume Distribution (VD): | 1.079 | Fu: | 9.13% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.267 | CYP1A2-substrate: | 0.724 |
| CYP2C19-inhibitor: | 0.018 | CYP2C19-substrate: | 0.193 |
| CYP2C9-inhibitor: | 0.05 | CYP2C9-substrate: | 0.579 |
| CYP2D6-inhibitor: | 0.03 | CYP2D6-substrate: | 0.195 |
| CYP3A4-inhibitor: | 0.088 | CYP3A4-substrate: | 0.121 |
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ADMET: Excretion
| Clearance (CL): | 4.839 | Half-life (T1/2): | 0.574 |
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ADMET: Toxicity
| hERG Blockers: | 0.022 | Human Hepatotoxicity (H-HT): | 0.053 |
| Drug-inuced Liver Injury (DILI): | 0.835 | AMES Toxicity: | 0.527 |
| Rat Oral Acute Toxicity: | 0.015 | Maximum Recommended Daily Dose: | 0.532 |
| Skin Sensitization: | 0.829 | Carcinogencity: | 0.016 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.137 |
| Respiratory Toxicity: | 0.164 |
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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 | ||
| ENC000783 |  |
0.722 | D07MGA |  |
0.284 | ||
| ENC000958 |  |
0.694 | D01XWG |  |
0.271 | ||
| ENC003587 |  |
0.694 | D07VLY |  |
0.265 | ||
| ENC000941 |  |
0.600 | D0C9XJ |  |
0.265 | ||
| ENC003228 |  |
0.540 | D01XDL |  |
0.262 | ||
| ENC000880 |  |
0.532 | D08NQZ |  |
0.261 | ||
| ENC005363 |  |
0.526 | D0H1AR |  |
0.261 | ||
| ENC002171 |  |
0.494 | D0R9WP |  |
0.261 | ||
| ENC003536 |  |
0.488 | D0R6RC |  |
0.256 | ||
| ENC005156 |  |
0.481 | D0J2NK |  |
0.256 | ||