NPs Basic Information
|
Name |
Alterlactone
|
| Molecular Formula | C15H12O6 | |
| IUPAC Name* |
2,3,8-trihydroxy-10-methoxy-5H-benzo[d][2]benzoxepin-7-one
|
|
| SMILES |
COC1=CC2=C(C(=C1)O)C(=O)OCC3=CC(=C(C=C32)O)O
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|
| InChI |
InChI=1S/C15H12O6/c1-20-8-3-10-9-5-12(17)11(16)2-7(9)6-21-15(19)14(10)13(18)4-8/h2-5,16-18H,6H2,1H3
|
|
| InChIKey |
JAAWVSLYMPCCOD-UHFFFAOYSA-N
|
|
| Synonyms |
Alterlactone; 1030376-89-6; 2,3,8-trihydroxy-10-methoxy-5H-benzo[d][2]benzoxepin-7-one; CHEMBL507058; BDBM50479262
|
|
| CAS | NA | |
| PubChem CID | 24899917 | |
| ChEMBL ID | CHEMBL507058 |
*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: | 288.25 | ALogp: | 2.4 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 96.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 21 | QED Weighted: | 0.551 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.951 | MDCK Permeability: | 0.00000933 |
| Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.071 |
| 30% Bioavailability (F30%): | 0.933 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.053 | Plasma Protein Binding (PPB): | 97.55% |
| Volume Distribution (VD): | 0.655 | Fu: | 3.98% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.968 | CYP1A2-substrate: | 0.829 |
| CYP2C19-inhibitor: | 0.183 | CYP2C19-substrate: | 0.058 |
| CYP2C9-inhibitor: | 0.513 | CYP2C9-substrate: | 0.773 |
| CYP2D6-inhibitor: | 0.72 | CYP2D6-substrate: | 0.842 |
| CYP3A4-inhibitor: | 0.432 | CYP3A4-substrate: | 0.123 |
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ADMET: Excretion
| Clearance (CL): | 14.582 | Half-life (T1/2): | 0.846 |
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ADMET: Toxicity
| hERG Blockers: | 0.077 | Human Hepatotoxicity (H-HT): | 0.054 |
| Drug-inuced Liver Injury (DILI): | 0.873 | AMES Toxicity: | 0.656 |
| Rat Oral Acute Toxicity: | 0.039 | Maximum Recommended Daily Dose: | 0.253 |
| Skin Sensitization: | 0.905 | Carcinogencity: | 0.043 |
| Eye Corrosion: | 0.007 | Eye Irritation: | 0.948 |
| Respiratory Toxicity: | 0.072 |
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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 | ||
| ENC004203 |  |
0.766 | D07MGA |  |
0.384 | ||
| ENC001896 |  |
0.541 | D04AIT |  |
0.349 | ||
| ENC005360 |  |
0.527 | D0K8KX |  |
0.326 | ||
| ENC002609 |  |
0.527 | D06GCK |  |
0.283 | ||
| ENC006073 |  |
0.519 | D0AZ8C |  |
0.279 | ||
| ENC005227 |  |
0.513 | D04UTT |  |
0.259 | ||
| ENC000930 |  |
0.513 | D0U3YB |  |
0.255 | ||
| ENC001497 |  |
0.494 | D0L1JW |  |
0.243 | ||
| ENC000362 |  |
0.494 | D0I9HF |  |
0.239 | ||
| ENC002229 |  |
0.464 | D0W8WB |  |
0.236 | ||