NPs Basic Information
|
Name |
1(3H)-Isobenzofuranone, 3-heptyl-4,5,6-trihydroxy-
|
| Molecular Formula | C15H20O5 | |
| IUPAC Name* |
3-heptyl-4,5,6-trihydroxy-3H-2-benzofuran-1-one
|
|
| SMILES |
CCCCCCCC1C2=C(C(=C(C=C2C(=O)O1)O)O)O
|
|
| InChI |
InChI=1S/C15H20O5/c1-2-3-4-5-6-7-11-12-9(15(19)20-11)8-10(16)13(17)14(12)18/h8,11,16-18H,2-7H2,1H3
|
|
| InChIKey |
KSJWJETYRIELOC-UHFFFAOYSA-N
|
|
| Synonyms |
Cytosporone E; 321661-60-3; 1(3H)-Isobenzofuranone, 3-heptyl-4,5,6-trihydroxy-; DTXSID60438668
|
|
| CAS | 321661-60-3 | |
| PubChem CID | 10356313 | |
| 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: | 280.32 | ALogp: | 3.7 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 20 | QED Weighted: | 0.414 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.889 | MDCK Permeability: | 0.00002250 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.012 |
| Human Intestinal Absorption (HIA): | 0.029 | 20% Bioavailability (F20%): | 0.135 |
| 30% Bioavailability (F30%): | 0.717 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.009 | Plasma Protein Binding (PPB): | 99.24% |
| Volume Distribution (VD): | 0.63 | Fu: | 2.55% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.9 | CYP1A2-substrate: | 0.222 |
| CYP2C19-inhibitor: | 0.059 | CYP2C19-substrate: | 0.06 |
| CYP2C9-inhibitor: | 0.608 | CYP2C9-substrate: | 0.524 |
| CYP2D6-inhibitor: | 0.611 | CYP2D6-substrate: | 0.218 |
| CYP3A4-inhibitor: | 0.068 | CYP3A4-substrate: | 0.04 |
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ADMET: Excretion
| Clearance (CL): | 9.252 | Half-life (T1/2): | 0.879 |
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ADMET: Toxicity
| hERG Blockers: | 0.003 | Human Hepatotoxicity (H-HT): | 0.135 |
| Drug-inuced Liver Injury (DILI): | 0.969 | AMES Toxicity: | 0.626 |
| Rat Oral Acute Toxicity: | 0.172 | Maximum Recommended Daily Dose: | 0.047 |
| Skin Sensitization: | 0.932 | Carcinogencity: | 0.375 |
| Eye Corrosion: | 0.012 | Eye Irritation: | 0.888 |
| Respiratory Toxicity: | 0.356 |
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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 | ||
| ENC002053 |  |
0.738 | D0L7AS |  |
0.290 | ||
| ENC002062 |  |
0.563 | D0O1UZ |  |
0.269 | ||
| ENC004179 |  |
0.521 | D0I4DQ |  |
0.265 | ||
| ENC005187 |  |
0.430 | D0XN8C |  |
0.253 | ||
| ENC003233 |  |
0.407 | D0P1FO |  |
0.253 | ||
| ENC005995 |  |
0.388 | D04VKS |  |
0.243 | ||
| ENC003279 |  |
0.377 | D00CTS |  |
0.240 | ||
| ENC002935 |  |
0.375 | D03ZJE |  |
0.239 | ||
| ENC000863 |  |
0.369 | D07UHS |  |
0.232 | ||
| ENC002047 |  |
0.366 | D09ANG |  |
0.229 | ||