NPs Basic Information
|
Name |
marcrospin
|
| Molecular Formula | C16H12O5 | |
| IUPAC Name* |
1,6-dihydroxy-3-methoxy-7-methylanthracene-9,10-dione
|
|
| SMILES |
COc1cc(O)c2c(c1)C(=O)c1cc(O)c(C)cc1C2=O
|
|
| InChI |
InChI=1S/C16H12O5/c1-7-3-9-10(6-12(7)17)15(19)11-4-8(21-2)5-13(18)14(11)16(9)20/h3-6,17-18H,1-2H3
|
|
| InChIKey |
KIGJZKJZLJUDMX-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: | 284.27 | ALogp: | 2.2 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 83.8 | Aromatic Rings: | 3 |
| Heavy Atoms: | 21 | QED Weighted: | 0.717 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.011 | MDCK Permeability: | 0.00001590 |
| Pgp-inhibitor: | 0.033 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.017 | 20% Bioavailability (F20%): | 0.011 |
| 30% Bioavailability (F30%): | 0.994 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.072 | Plasma Protein Binding (PPB): | 99.55% |
| Volume Distribution (VD): | 0.451 | Fu: | 1.18% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.935 | CYP1A2-substrate: | 0.879 |
| CYP2C19-inhibitor: | 0.176 | CYP2C19-substrate: | 0.061 |
| CYP2C9-inhibitor: | 0.57 | CYP2C9-substrate: | 0.502 |
| CYP2D6-inhibitor: | 0.269 | CYP2D6-substrate: | 0.255 |
| CYP3A4-inhibitor: | 0.658 | CYP3A4-substrate: | 0.172 |
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ADMET: Excretion
| Clearance (CL): | 8.472 | Half-life (T1/2): | 0.261 |
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ADMET: Toxicity
| hERG Blockers: | 0.031 | Human Hepatotoxicity (H-HT): | 0.057 |
| Drug-inuced Liver Injury (DILI): | 0.912 | AMES Toxicity: | 0.837 |
| Rat Oral Acute Toxicity: | 0.124 | Maximum Recommended Daily Dose: | 0.938 |
| Skin Sensitization: | 0.102 | Carcinogencity: | 0.556 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.948 |
| Respiratory Toxicity: | 0.086 |
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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 | ||
| ENC000930 |  |
1.000 | D07MGA |  |
0.326 | ||
| ENC002296 |  |
0.762 | D0N1FS |  |
0.300 | ||
| ENC000362 |  |
0.727 | D06GCK |  |
0.299 | ||
| ENC002089 |  |
0.697 | D04AIT |  |
0.278 | ||
| ENC000966 |  |
0.681 | D0K8KX |  |
0.272 | ||
| ENC000336 |  |
0.657 | D0AZ8C |  |
0.260 | ||
| ENC001497 |  |
0.648 | D01XDL |  |
0.250 | ||
| ENC002229 |  |
0.627 | D09WKB |  |
0.247 | ||
| ENC005280 |  |
0.588 | D01XWG |  |
0.240 | ||
| ENC002031 |  |
0.583 | D03GET |  |
0.240 | ||