NPs Basic Information
|
Name |
Alteryulactone
|
| Molecular Formula | C14H10O6 | |
| IUPAC Name* |
2,3,8,10-tetrahydroxy-5H-benzo[d][2]benzoxepin-7-one
|
|
| SMILES |
C1C2=CC(=C(C=C2C3=C(C(=CC(=C3)O)O)C(=O)O1)O)O
|
|
| InChI |
InChI=1S/C14H10O6/c15-7-2-9-8-4-11(17)10(16)1-6(8)5-20-14(19)13(9)12(18)3-7/h1-4,15-18H,5H2
|
|
| InChIKey |
OXOMHQLEJGIXES-UHFFFAOYSA-N
|
|
| Synonyms |
Alteryulactone
|
|
| CAS | NA | |
| PubChem CID | 146684378 | |
| 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: | 274.22 | ALogp: | 2.1 |
| HBD: | 4 | HBA: | 6 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 107.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 20 | QED Weighted: | 0.434 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.158 | MDCK Permeability: | 0.00000747 |
| Pgp-inhibitor: | 0.011 | Pgp-substrate: | 0.006 |
| Human Intestinal Absorption (HIA): | 0.016 | 20% Bioavailability (F20%): | 0.94 |
| 30% Bioavailability (F30%): | 0.996 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.048 | Plasma Protein Binding (PPB): | 94.99% |
| Volume Distribution (VD): | 0.642 | Fu: | 3.96% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.958 | CYP1A2-substrate: | 0.109 |
| CYP2C19-inhibitor: | 0.09 | CYP2C19-substrate: | 0.048 |
| CYP2C9-inhibitor: | 0.479 | CYP2C9-substrate: | 0.656 |
| CYP2D6-inhibitor: | 0.689 | CYP2D6-substrate: | 0.408 |
| CYP3A4-inhibitor: | 0.482 | CYP3A4-substrate: | 0.091 |
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ADMET: Excretion
| Clearance (CL): | 17.523 | Half-life (T1/2): | 0.908 |
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ADMET: Toxicity
| hERG Blockers: | 0.11 | Human Hepatotoxicity (H-HT): | 0.06 |
| Drug-inuced Liver Injury (DILI): | 0.874 | AMES Toxicity: | 0.676 |
| Rat Oral Acute Toxicity: | 0.034 | Maximum Recommended Daily Dose: | 0.123 |
| Skin Sensitization: | 0.936 | Carcinogencity: | 0.036 |
| Eye Corrosion: | 0.008 | Eye Irritation: | 0.95 |
| Respiratory Toxicity: | 0.049 |
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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 | ||
| ENC002517 |  |
0.766 | D04AIT |  |
0.449 | ||
| ENC004389 |  |
0.507 | D0K8KX |  |
0.420 | ||
| ENC002296 |  |
0.493 | D07MGA |  |
0.381 | ||
| ENC001058 |  |
0.474 | D0AZ8C |  |
0.286 | ||
| ENC000094 |  |
0.473 | D0U3YB |  |
0.278 | ||
| ENC001068 |  |
0.468 | D07EXH |  |
0.274 | ||
| ENC001534 |  |
0.449 | D06TJJ |  |
0.245 | ||
| ENC003305 |  |
0.443 | D06GCK |  |
0.240 | ||
| ENC000335 |  |
0.442 | D02FCQ |  |
0.228 | ||
| ENC001929 |  |
0.432 | D02PMO |  |
0.226 | ||