NPs Basic Information
|
Name |
Graphislactone A
|
| Molecular Formula | C16H14O6 | |
| IUPAC Name* |
4,7-dihydroxy-3,9-dimethoxy-1-methylbenzo[c]chromen-6-one
|
|
| SMILES |
CC1=CC(=C(C2=C1C3=C(C(=CC(=C3)OC)O)C(=O)O2)O)OC
|
|
| InChI |
InChI=1S/C16H14O6/c1-7-4-11(21-3)14(18)15-12(7)9-5-8(20-2)6-10(17)13(9)16(19)22-15/h4-6,17-18H,1-3H3
|
|
| InChIKey |
SMKUDZVEVLDBSV-UHFFFAOYSA-N
|
|
| Synonyms |
Graphislactone A; 52179-44-9; 4,7-DIHYDROXY-3,9-DIMETHOXY-1-METHYLBENZO[C]CHROMEN-6-ONE; Graphislactone S1; MEGxm0_000306; CHEMBL3962535; ACon0_001044; ACon1_000886; NCGC00169263-01; BRD-K65399106-001-01-4
|
|
| CAS | NA | |
| PubChem CID | 11278036 | |
| ChEMBL ID | CHEMBL3962535 |
*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: | 302.28 | ALogp: | 3.2 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 85.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 22 | QED Weighted: | 0.556 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.007 | MDCK Permeability: | 0.00001240 |
| Pgp-inhibitor: | 0.051 | Pgp-substrate: | 0.008 |
| Human Intestinal Absorption (HIA): | 0.056 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.278 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.009 | Plasma Protein Binding (PPB): | 88.10% |
| Volume Distribution (VD): | 0.824 | Fu: | 15.92% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.947 | CYP1A2-substrate: | 0.968 |
| CYP2C19-inhibitor: | 0.225 | CYP2C19-substrate: | 0.362 |
| CYP2C9-inhibitor: | 0.626 | CYP2C9-substrate: | 0.895 |
| CYP2D6-inhibitor: | 0.418 | CYP2D6-substrate: | 0.752 |
| CYP3A4-inhibitor: | 0.266 | CYP3A4-substrate: | 0.139 |
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ADMET: Excretion
| Clearance (CL): | 7.15 | Half-life (T1/2): | 0.635 |
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ADMET: Toxicity
| hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.829 |
| Drug-inuced Liver Injury (DILI): | 0.979 | AMES Toxicity: | 0.433 |
| Rat Oral Acute Toxicity: | 0.21 | Maximum Recommended Daily Dose: | 0.682 |
| Skin Sensitization: | 0.649 | Carcinogencity: | 0.035 |
| Eye Corrosion: | 0.1 | Eye Irritation: | 0.907 |
| Respiratory Toxicity: | 0.35 |
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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 | ||
| ENC001631 |  |
0.818 | D06GCK |  |
0.418 | ||
| ENC002516 |  |
0.773 | D0G4KG |  |
0.345 | ||
| ENC003472 |  |
0.694 | D0FA2O |  |
0.305 | ||
| ENC004845 |  |
0.662 | D0K8KX |  |
0.304 | ||
| ENC003430 |  |
0.662 | D07MGA |  |
0.301 | ||
| ENC005191 |  |
0.643 | D04AIT |  |
0.283 | ||
| ENC001653 |  |
0.643 | D0W7JZ |  |
0.269 | ||
| ENC004846 |  |
0.643 | D09GYT |  |
0.266 | ||
| ENC005808 |  |
0.643 | D0Y7TS |  |
0.262 | ||
| ENC002692 |  |
0.603 | D0D4HN |  |
0.261 | ||