NPs Basic Information
|
Name |
Graphislactone E
|
| Molecular Formula | C15H12O7 | |
| IUPAC Name* |
1,4,7-trihydroxy-3,9-dimethoxybenzo[c]chromen-6-one
|
|
| SMILES |
COC1=CC2=C(C(=C1)O)C(=O)OC3=C2C(=CC(=C3O)OC)O
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|
| InChI |
InChI=1S/C15H12O7/c1-20-6-3-7-11-9(17)5-10(21-2)13(18)14(11)22-15(19)12(7)8(16)4-6/h3-5,16-18H,1-2H3
|
|
| InChIKey |
VYZSKNNGIBILKL-UHFFFAOYSA-N
|
|
| Synonyms |
Graphislactone E; 1,4,7-Trihydroxy-3,9-dimethoxy-benzo[c]chromen-6-one; 1,4,7-trihydroxy-3,9-dimethoxy-6H-benzo[c]chromen-6-one; 6H-dibenzo[b,d]pyran-6-one, 1,4,7-trihydroxy-3,9-dimethoxy-
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|
| CAS | NA | |
| PubChem CID | 5323544 | |
| 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: | 304.25 | ALogp: | 2.5 |
| HBD: | 3 | HBA: | 7 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 105.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 22 | QED Weighted: | 0.379 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.124 | MDCK Permeability: | 0.00001010 |
| Pgp-inhibitor: | 0.056 | Pgp-substrate: | 0.012 |
| Human Intestinal Absorption (HIA): | 0.14 | 20% Bioavailability (F20%): | 0.014 |
| 30% Bioavailability (F30%): | 0.862 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.006 | Plasma Protein Binding (PPB): | 88.64% |
| Volume Distribution (VD): | 0.846 | Fu: | 18.18% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.957 | CYP1A2-substrate: | 0.958 |
| CYP2C19-inhibitor: | 0.051 | CYP2C19-substrate: | 0.094 |
| CYP2C9-inhibitor: | 0.558 | CYP2C9-substrate: | 0.894 |
| CYP2D6-inhibitor: | 0.287 | CYP2D6-substrate: | 0.48 |
| CYP3A4-inhibitor: | 0.178 | CYP3A4-substrate: | 0.089 |
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ADMET: Excretion
| Clearance (CL): | 8.575 | Half-life (T1/2): | 0.755 |
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ADMET: Toxicity
| hERG Blockers: | 0.024 | Human Hepatotoxicity (H-HT): | 0.697 |
| Drug-inuced Liver Injury (DILI): | 0.982 | AMES Toxicity: | 0.466 |
| Rat Oral Acute Toxicity: | 0.096 | Maximum Recommended Daily Dose: | 0.574 |
| Skin Sensitization: | 0.799 | Carcinogencity: | 0.029 |
| Eye Corrosion: | 0.111 | Eye Irritation: | 0.925 |
| Respiratory Toxicity: | 0.226 |
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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 | ||
| ENC002134 |  |
0.818 | D06GCK |  |
0.402 | ||
| ENC002516 |  |
0.746 | D0K8KX |  |
0.348 | ||
| ENC003472 |  |
0.649 | D07MGA |  |
0.344 | ||
| ENC002692 |  |
0.603 | D04AIT |  |
0.326 | ||
| ENC005647 |  |
0.581 | D0G4KG |  |
0.314 | ||
| ENC005191 |  |
0.575 | D0AZ8C |  |
0.264 | ||
| ENC004846 |  |
0.575 | D0FA2O |  |
0.259 | ||
| ENC005808 |  |
0.575 | D0W8WB |  |
0.255 | ||
| ENC002609 |  |
0.575 | D0D4HN |  |
0.250 | ||
| ENC001653 |  |
0.575 | D09GYT |  |
0.250 | ||