NPs Basic Information
|
Name |
(7R)-7,9,10-trihydroxy-2-methoxy-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione
|
| Molecular Formula | C16H16O6 | |
| IUPAC Name* |
(7R)-7,9,10-trihydroxy-2-methoxy-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione
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|
| SMILES |
C[C@]1(CCC2=C(C1)C(=C3C(=C2O)C(=O)C=C(C3=O)OC)O)O
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|
| InChI |
InChI=1S/C16H16O6/c1-16(21)4-3-7-8(6-16)14(19)12-11(13(7)18)9(17)5-10(22-2)15(12)20/h5,18-19,21H,3-4,6H2,1-2H3/t16-/m1/s1
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|
| InChIKey |
BSQLLOVCCCNOPO-MRXNPFEDSA-N
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|
| Synonyms |
(7R)-7,9,10-trihydroxy-2-methoxy-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione
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|
| CAS | NA | |
| PubChem CID | 14782373 | |
| 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: | 304.29 | ALogp: | 2.2 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 104.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 22 | QED Weighted: | 0.682 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.221 | MDCK Permeability: | 0.00000631 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.479 | 20% Bioavailability (F20%): | 0.078 |
| 30% Bioavailability (F30%): | 0.669 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.007 | Plasma Protein Binding (PPB): | 96.22% |
| Volume Distribution (VD): | 0.721 | Fu: | 11.16% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.936 | CYP1A2-substrate: | 0.824 |
| CYP2C19-inhibitor: | 0.019 | CYP2C19-substrate: | 0.066 |
| CYP2C9-inhibitor: | 0.081 | CYP2C9-substrate: | 0.807 |
| CYP2D6-inhibitor: | 0.085 | CYP2D6-substrate: | 0.204 |
| CYP3A4-inhibitor: | 0.095 | CYP3A4-substrate: | 0.101 |
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ADMET: Excretion
| Clearance (CL): | 7.456 | Half-life (T1/2): | 0.837 |
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ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.061 |
| Drug-inuced Liver Injury (DILI): | 0.05 | AMES Toxicity: | 0.644 |
| Rat Oral Acute Toxicity: | 0.015 | Maximum Recommended Daily Dose: | 0.192 |
| Skin Sensitization: | 0.844 | Carcinogencity: | 0.301 |
| Eye Corrosion: | 0.044 | Eye Irritation: | 0.796 |
| Respiratory Toxicity: | 0.231 |
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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 | ||
| ENC000709 |  |
0.735 | D01XWG |  |
0.306 | ||
| ENC002036 |  |
0.690 | D07VLY |  |
0.299 | ||
| ENC006087 |  |
0.658 | D0C9XJ |  |
0.299 | ||
| ENC005095 |  |
0.658 | D01XDL |  |
0.298 | ||
| ENC005119 |  |
0.611 | D0T8EH |  |
0.260 | ||
| ENC000925 |  |
0.547 | D0T5XN |  |
0.257 | ||
| ENC005342 |  |
0.520 | D06XZW |  |
0.239 | ||
| ENC005208 |  |
0.513 | D07IPB |  |
0.239 | ||
| ENC003733 |  |
0.512 | D08LTU |  |
0.227 | ||
| ENC006088 |  |
0.500 | D07MGA |  |
0.224 | ||