NPs Basic Information
|
Name |
isorhodoptilometrin-1-methyl ether
|
| Molecular Formula | C18H16O6 | |
| IUPAC Name* |
1,3-dihydroxy-6-(2-hydroxypropyl)-8-methoxyanthracene-9,10-dione
|
|
| SMILES |
COc1cc(CC(C)O)cc2c1C(=O)c1c(O)cc(O)cc1C2=O
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|
| InChI |
InChI=1S/C18H16O6/c1-8(19)3-9-4-11-16(14(5-9)24-2)18(23)15-12(17(11)22)6-10(20)7-13(15)21/h4-8,19-21H,3H2,1-2H3
|
|
| InChIKey |
SXVSNBQYLOPXEN-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: | 328.32 | ALogp: | 1.8 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 104.1 | Aromatic Rings: | 3 |
| Heavy Atoms: | 24 | QED Weighted: | 0.682 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.119 | MDCK Permeability: | 0.00000533 |
| Pgp-inhibitor: | 0.009 | Pgp-substrate: | 0.933 |
| Human Intestinal Absorption (HIA): | 0.068 | 20% Bioavailability (F20%): | 0.926 |
| 30% Bioavailability (F30%): | 0.943 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.006 | Plasma Protein Binding (PPB): | 94.85% |
| Volume Distribution (VD): | 0.563 | Fu: | 10.41% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.923 | CYP1A2-substrate: | 0.908 |
| CYP2C19-inhibitor: | 0.065 | CYP2C19-substrate: | 0.062 |
| CYP2C9-inhibitor: | 0.606 | CYP2C9-substrate: | 0.845 |
| CYP2D6-inhibitor: | 0.302 | CYP2D6-substrate: | 0.324 |
| CYP3A4-inhibitor: | 0.149 | CYP3A4-substrate: | 0.136 |
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ADMET: Excretion
| Clearance (CL): | 13.449 | Half-life (T1/2): | 0.898 |
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ADMET: Toxicity
| hERG Blockers: | 0.04 | Human Hepatotoxicity (H-HT): | 0.1 |
| Drug-inuced Liver Injury (DILI): | 0.858 | AMES Toxicity: | 0.547 |
| Rat Oral Acute Toxicity: | 0.063 | Maximum Recommended Daily Dose: | 0.839 |
| Skin Sensitization: | 0.911 | Carcinogencity: | 0.026 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.916 |
| Respiratory Toxicity: | 0.085 |
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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 | ||
| ENC001971 |  |
0.812 | D07MGA |  |
0.370 | ||
| ENC005602 |  |
0.812 | D0N1FS |  |
0.327 | ||
| ENC000913 |  |
0.761 | D0AZ8C |  |
0.304 | ||
| ENC002229 |  |
0.757 | D06GCK |  |
0.301 | ||
| ENC002031 |  |
0.743 | D04AIT |  |
0.295 | ||
| ENC000939 |  |
0.718 | D0K8KX |  |
0.289 | ||
| ENC003915 |  |
0.684 | D07VLY |  |
0.276 | ||
| ENC001058 |  |
0.627 | D0C9XJ |  |
0.276 | ||
| ENC000094 |  |
0.608 | D01XWG |  |
0.273 | ||
| ENC001497 |  |
0.603 | D02UFG |  |
0.265 | ||