NPs Basic Information
|
Name |
(S)-5-hydroxy-2,6-dimethyl-4H-furo[3,4-g]benzopyran-4,8(6H)-dione
|
| Molecular Formula | C13H10O5 | |
| IUPAC Name* |
(6S)-5-hydroxy-2,6-dimethyl-6H-furo[3,4-g]chromene-4,8-dione
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|
| SMILES |
C[C@H]1C2=C(C3=C(C=C2C(=O)O1)OC(=CC3=O)C)O
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|
| InChI |
InChI=1S/C13H10O5/c1-5-3-8(14)11-9(17-5)4-7-10(12(11)15)6(2)18-13(7)16/h3-4,6,15H,1-2H3/t6-/m0/s1
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|
| InChIKey |
IKZPOPLGUVSQHI-LURJTMIESA-N
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|
| Synonyms |
(S)-5-hydroxy-2,6-dimethyl-4H-furo[3,4-g]benzopyran-4,8(6H)-dione
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|
| CAS | NA | |
| PubChem CID | 139590505 | |
| 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: | 246.21 | ALogp: | 1.9 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 72.8 | Aromatic Rings: | 3 |
| Heavy Atoms: | 18 | QED Weighted: | 0.723 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.819 | MDCK Permeability: | 0.00001150 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.042 |
| Human Intestinal Absorption (HIA): | 0.028 | 20% Bioavailability (F20%): | 0.008 |
| 30% Bioavailability (F30%): | 0.474 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.011 | Plasma Protein Binding (PPB): | 80.86% |
| Volume Distribution (VD): | 0.783 | Fu: | 15.21% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.949 | CYP1A2-substrate: | 0.946 |
| CYP2C19-inhibitor: | 0.041 | CYP2C19-substrate: | 0.159 |
| CYP2C9-inhibitor: | 0.38 | CYP2C9-substrate: | 0.772 |
| CYP2D6-inhibitor: | 0.421 | CYP2D6-substrate: | 0.335 |
| CYP3A4-inhibitor: | 0.075 | CYP3A4-substrate: | 0.15 |
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ADMET: Excretion
| Clearance (CL): | 3.851 | Half-life (T1/2): | 0.684 |
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ADMET: Toxicity
| hERG Blockers: | 0.001 | Human Hepatotoxicity (H-HT): | 0.105 |
| Drug-inuced Liver Injury (DILI): | 0.933 | AMES Toxicity: | 0.295 |
| Rat Oral Acute Toxicity: | 0.209 | Maximum Recommended Daily Dose: | 0.488 |
| Skin Sensitization: | 0.371 | Carcinogencity: | 0.679 |
| Eye Corrosion: | 0.008 | Eye Irritation: | 0.603 |
| Respiratory Toxicity: | 0.303 |
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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 | ||
| ENC001518 |  |
0.534 | D0G4KG |  |
0.325 | ||
| ENC001495 |  |
0.508 | D0FA2O |  |
0.297 | ||
| ENC002207 |  |
0.484 | D06GCK |  |
0.297 | ||
| ENC004732 |  |
0.484 | D04AIT |  |
0.274 | ||
| ENC001617 |  |
0.475 | D0K8KX |  |
0.253 | ||
| ENC001417 |  |
0.463 | D0G5UB |  |
0.239 | ||
| ENC002811 |  |
0.461 | D0O6KE |  |
0.237 | ||
| ENC006031 |  |
0.460 | D0N0OU |  |
0.230 | ||
| ENC003365 |  |
0.429 | D0Z3DY |  |
0.222 | ||
| ENC000962 |  |
0.427 | D07MGA |  |
0.222 | ||