NPs Basic Information
|
Name |
Pinselin
|
| Molecular Formula | C16H12O6 | |
| IUPAC Name* |
methyl 2,8-dihydroxy-6-methyl-9-oxoxanthene-1-carboxylate
|
|
| SMILES |
CC1=CC(=C2C(=C1)OC3=C(C2=O)C(=C(C=C3)O)C(=O)OC)O
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|
| InChI |
InChI=1S/C16H12O6/c1-7-5-9(18)12-11(6-7)22-10-4-3-8(17)13(16(20)21-2)14(10)15(12)19/h3-6,17-18H,1-2H3
|
|
| InChIKey |
TWQNCGDOHUNFFU-UHFFFAOYSA-N
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|
| Synonyms |
Pinselin; 476-53-9; 9H-Xanthene-1-carboxylic acid, 2,8-dihydroxy-6-methyl-9-oxo-, methyl ester; 65E7H52E97; UNII-65E7H52E97; CASSIOLLIN; CHEMBL4064859; CHEBI:68229; DTXSID10197213; Q27136722; Methyl 2,8-dihydroxy-6-methyl-9-oxo-9H-xanthene-1-carboxylate; Methyl 2,8-dihydroxy-6-methyl-9-oxo-9H-xanthene-1-carboxylate #
|
|
| CAS | 476-53-9 | |
| PubChem CID | 5377796 | |
| ChEMBL ID | CHEMBL4064859 |
*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: | 300.26 | ALogp: | 3.6 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 93.1 | Aromatic Rings: | 3 |
| Heavy Atoms: | 22 | QED Weighted: | 0.529 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.869 | MDCK Permeability: | 0.00001230 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.344 |
| Human Intestinal Absorption (HIA): | 0.036 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.848 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.032 | Plasma Protein Binding (PPB): | 90.76% |
| Volume Distribution (VD): | 0.614 | Fu: | 9.45% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.972 | CYP1A2-substrate: | 0.914 |
| CYP2C19-inhibitor: | 0.638 | CYP2C19-substrate: | 0.065 |
| CYP2C9-inhibitor: | 0.789 | CYP2C9-substrate: | 0.908 |
| CYP2D6-inhibitor: | 0.719 | CYP2D6-substrate: | 0.426 |
| CYP3A4-inhibitor: | 0.325 | CYP3A4-substrate: | 0.119 |
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ADMET: Excretion
| Clearance (CL): | 2.392 | Half-life (T1/2): | 0.699 |
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ADMET: Toxicity
| hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.1 |
| Drug-inuced Liver Injury (DILI): | 0.95 | AMES Toxicity: | 0.584 |
| Rat Oral Acute Toxicity: | 0.021 | Maximum Recommended Daily Dose: | 0.616 |
| Skin Sensitization: | 0.758 | Carcinogencity: | 0.043 |
| Eye Corrosion: | 0.115 | Eye Irritation: | 0.98 |
| Respiratory Toxicity: | 0.135 |
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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 | ||
| ENC004289 |  |
0.818 | D0K8KX |  |
0.395 | ||
| ENC002668 |  |
0.783 | D04AIT |  |
0.372 | ||
| ENC002148 |  |
0.714 | D06GCK |  |
0.344 | ||
| ENC002106 |  |
0.710 | D0G5UB |  |
0.319 | ||
| ENC002284 |  |
0.710 | D07MGA |  |
0.301 | ||
| ENC004886 |  |
0.710 | D0U0OT |  |
0.299 | ||
| ENC002462 |  |
0.690 | D0Y7PG |  |
0.295 | ||
| ENC005347 |  |
0.620 | D0Z3DY |  |
0.274 | ||
| ENC002523 |  |
0.620 | D0O6KE |  |
0.272 | ||
| ENC003136 |  |
0.618 | D00KRE |  |
0.263 | ||