NPs Basic Information
|
Name |
Preussochromone C
|
| Molecular Formula | C14H12O7 | |
| IUPAC Name* |
(5S)-5,10-dihydroxy-6,12-dimethoxy-3-oxatricyclo[7.3.1.05,13]trideca-1(12),6,9(13),10-tetraene-2,8-dione
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| SMILES |
COC1=CC(=O)C2=C3[C@@]1(COC(=O)C3=C(C=C2O)OC)O
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| InChI |
InChI=1S/C14H12O7/c1-19-8-3-6(15)10-7(16)4-9(20-2)14(18)5-21-13(17)11(8)12(10)14/h3-4,15,18H,5H2,1-2H3/t14-/m0/s1
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| InChIKey |
PHWNDHXZDCXMCU-AWEZNQCLSA-N
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| Synonyms |
Preussochromone C; CHEMBL2012304; (3aS)-3abeta,7-Dihydroxy-4,9-dimethoxy-3,3a-dihydro-1H,6H-naphtho[1,8-cd]pyran-1,6-dione
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| CAS | NA | |
| PubChem CID | 57333290 | |
| ChEMBL ID | CHEMBL2012304 |
*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: | 292.24 | ALogp: | 0.4 |
| HBD: | 2 | HBA: | 7 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 102.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 21 | QED Weighted: | 0.78 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.797 | MDCK Permeability: | 0.00002090 |
| Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0.044 |
| Human Intestinal Absorption (HIA): | 0.029 | 20% Bioavailability (F20%): | 0.306 |
| 30% Bioavailability (F30%): | 0.814 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.746 | Plasma Protein Binding (PPB): | 75.56% |
| Volume Distribution (VD): | 1.107 | Fu: | 21.00% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.94 | CYP1A2-substrate: | 0.948 |
| CYP2C19-inhibitor: | 0.129 | CYP2C19-substrate: | 0.344 |
| CYP2C9-inhibitor: | 0.127 | CYP2C9-substrate: | 0.364 |
| CYP2D6-inhibitor: | 0.074 | CYP2D6-substrate: | 0.125 |
| CYP3A4-inhibitor: | 0.221 | CYP3A4-substrate: | 0.364 |
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ADMET: Excretion
| Clearance (CL): | 6.697 | Half-life (T1/2): | 0.287 |
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ADMET: Toxicity
| hERG Blockers: | 0.022 | Human Hepatotoxicity (H-HT): | 0.421 |
| Drug-inuced Liver Injury (DILI): | 0.329 | AMES Toxicity: | 0.857 |
| Rat Oral Acute Toxicity: | 0.135 | Maximum Recommended Daily Dose: | 0.873 |
| Skin Sensitization: | 0.09 | Carcinogencity: | 0.891 |
| Eye Corrosion: | 0.007 | Eye Irritation: | 0.162 |
| Respiratory Toxicity: | 0.9 |
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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 | ||
| ENC005329 |  |
0.410 | D0C1SF |  |
0.371 | ||
| ENC005160 |  |
0.410 | D07MGA |  |
0.297 | ||
| ENC005149 |  |
0.410 | D06GCK |  |
0.286 | ||
| ENC003538 |  |
0.410 | D0L1JW |  |
0.257 | ||
| ENC002318 |  |
0.403 | D0G4KG |  |
0.250 | ||
| ENC005150 |  |
0.403 | D04TDQ |  |
0.246 | ||
| ENC005330 |  |
0.403 | D01XWG |  |
0.240 | ||
| ENC004459 |  |
0.400 | D0J4IX |  |
0.240 | ||
| ENC004500 |  |
0.400 | D07VLY |  |
0.235 | ||
| ENC004498 |  |
0.397 | D0C9XJ |  |
0.235 | ||