NPs Basic Information
|
Name |
Norsolorinic acid
|
| Molecular Formula | C20H18O7 | |
| IUPAC Name* |
2-hexanoyl-1,3,6,8-tetrahydroxyanthracene-9,10-dione
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|
| SMILES |
CCCCCC(=O)C1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C(C=C3O)O)O
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| InChI |
InChI=1S/C20H18O7/c1-2-3-4-5-12(22)17-14(24)8-11-16(20(17)27)19(26)15-10(18(11)25)6-9(21)7-13(15)23/h6-8,21,23-24,27H,2-5H2,1H3
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|
| InChIKey |
XIJDBHLQUYAZJI-UHFFFAOYSA-N
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|
| Synonyms |
Norsolorinic acid; 10254-99-6; norsolorinate; 2-Hexanoyl-1,3,6,8-tetrahydroxyanthraquinone; Q1W7A6D0J6; 9,10-Anthracenedione, 1,3,6,8-tetrahydroxy-2-(1-oxohexyl)-; NSC138557; 2-hexanoyl-1,3,6,8-tetrahydroxy-9,10-anthraquinone; NSC-138557; NSC 138557; BRN 2065177; UNII-Q1W7A6D0J6; NORSOLORINICACID; 2-hexanoyl-1,3,6,8-tetrahydroxyanthracene-9,10-dione; ANTHRAQUINONE, 2-HEXANOYL-1,3,6,8-TETRAHYDROXY-; CHEBI:71356; DTXSID00145263; Anthraquinone,3,6,8-tetrahydroxy-; ZINC4984483; 2-Hexanoyl-1,3,6,8-tetrahydroxy-anthraquinone; 9, 1,3,6,8-tetrahydroxy-2-(1-oxohexyl)-; C20452; WLN: L C666 BV IVJ DQ EV5 FQ LQ NQ; Q27139538; 2-hexanoyl-1,3,6,8-tetrahydroxy-anthracene-9,10-dione; 2-N-HEXANOYL-1,3,6,8-TETRAHYDROXY ANTHRAQUINONE; 1,3,6,8-TETRAHYDROXY-2-(1-OXOHEXYL)-9,10-ANTHRACENEDIONE
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|
| CAS | 10254-99-6 | |
| PubChem CID | 25102 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 370.4 | ALogp: | 4.1 |
| HBD: | 4 | HBA: | 7 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 132.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 27 | QED Weighted: | 0.396 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.461 | MDCK Permeability: | 0.00001930 |
| Pgp-inhibitor: | 0.174 | Pgp-substrate: | 0.005 |
| Human Intestinal Absorption (HIA): | 0.565 | 20% Bioavailability (F20%): | 0.974 |
| 30% Bioavailability (F30%): | 1 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.011 | Plasma Protein Binding (PPB): | 100.29% |
| Volume Distribution (VD): | 0.432 | Fu: | 0.95% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.915 | CYP1A2-substrate: | 0.132 |
| CYP2C19-inhibitor: | 0.21 | CYP2C19-substrate: | 0.05 |
| CYP2C9-inhibitor: | 0.674 | CYP2C9-substrate: | 0.339 |
| CYP2D6-inhibitor: | 0.356 | CYP2D6-substrate: | 0.154 |
| CYP3A4-inhibitor: | 0.454 | CYP3A4-substrate: | 0.077 |
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ADMET: Excretion
| Clearance (CL): | 5.681 | Half-life (T1/2): | 0.218 |
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ADMET: Toxicity
| hERG Blockers: | 0.029 | Human Hepatotoxicity (H-HT): | 0.049 |
| Drug-inuced Liver Injury (DILI): | 0.963 | AMES Toxicity: | 0.787 |
| Rat Oral Acute Toxicity: | 0.06 | Maximum Recommended Daily Dose: | 0.742 |
| Skin Sensitization: | 0.806 | Carcinogencity: | 0.153 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.933 |
| Respiratory Toxicity: | 0.039 |
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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 | ||
| ENC001929 |  |
0.654 | D0K8KX |  |
0.317 | ||
| ENC000935 |  |
0.654 | D0WY9N |  |
0.298 | ||
| ENC002067 |  |
0.632 | D04AIT |  |
0.297 | ||
| ENC005279 |  |
0.628 | D07MGA |  |
0.288 | ||
| ENC000335 |  |
0.554 | D0N1FS |  |
0.281 | ||
| ENC000094 |  |
0.549 | D08FPM |  |
0.270 | ||
| ENC001058 |  |
0.548 | D0R3JB |  |
0.264 | ||
| ENC000864 |  |
0.531 | D07IPB |  |
0.263 | ||
| ENC002296 |  |
0.512 | D0O1UZ |  |
0.259 | ||
| ENC005280 |  |
0.505 | D06FVX |  |
0.259 | ||