NPs Basic Information
|
Name |
Isoprenylisobenzofuran A
|
| Molecular Formula | C25H28O6 | |
| IUPAC Name* |
(3S)-7-hydroxy-3-[(3S)-3-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl]-4-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one
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|
| SMILES |
CC1=CC(=C2C(=C1)OC[C@H](O2)C(C)(C)O)[C@@H]3C4=C(C=CC(=C4C(=O)O3)O)CC=C(C)C
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|
| InChI |
InChI=1S/C25H28O6/c1-13(2)6-7-15-8-9-17(26)21-20(15)23(31-24(21)27)16-10-14(3)11-18-22(16)30-19(12-29-18)25(4,5)28/h6,8-11,19,23,26,28H,7,12H2,1-5H3/t19-,23+/m0/s1
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|
| InChIKey |
PIRIAKYXNOUWPI-WMZHIEFXSA-N
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|
| Synonyms |
Isoprenylisobenzofuran A
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|
| CAS | NA | |
| PubChem CID | 139591471 | |
| 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: | 424.5 | ALogp: | 5.2 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 85.2 | Aromatic Rings: | 4 |
| Heavy Atoms: | 31 | QED Weighted: | 0.536 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.714 | MDCK Permeability: | 0.00001390 |
| Pgp-inhibitor: | 0.634 | Pgp-substrate: | 0.017 |
| Human Intestinal Absorption (HIA): | 0.017 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.011 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.012 | Plasma Protein Binding (PPB): | 92.01% |
| Volume Distribution (VD): | 0.581 | Fu: | 9.48% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.718 | CYP1A2-substrate: | 0.232 |
| CYP2C19-inhibitor: | 0.46 | CYP2C19-substrate: | 0.068 |
| CYP2C9-inhibitor: | 0.701 | CYP2C9-substrate: | 0.878 |
| CYP2D6-inhibitor: | 0.752 | CYP2D6-substrate: | 0.438 |
| CYP3A4-inhibitor: | 0.188 | CYP3A4-substrate: | 0.174 |
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ADMET: Excretion
| Clearance (CL): | 10.743 | Half-life (T1/2): | 0.124 |
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ADMET: Toxicity
| hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.477 |
| Drug-inuced Liver Injury (DILI): | 0.944 | AMES Toxicity: | 0.203 |
| Rat Oral Acute Toxicity: | 0.248 | Maximum Recommended Daily Dose: | 0.152 |
| Skin Sensitization: | 0.436 | Carcinogencity: | 0.335 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.077 |
| Respiratory Toxicity: | 0.035 |
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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 | ||
| ENC003568 |  |
0.789 | D0F7CS |  |
0.295 | ||
| ENC003569 |  |
0.789 | D0Q0PR |  |
0.283 | ||
| ENC003962 |  |
0.651 | D04TDQ |  |
0.278 | ||
| ENC003963 |  |
0.651 | D0L1JW |  |
0.269 | ||
| ENC003942 |  |
0.613 | D07MGA |  |
0.248 | ||
| ENC004126 |  |
0.604 | D00NJL |  |
0.242 | ||
| ENC004763 |  |
0.596 | D0AZ8C |  |
0.236 | ||
| ENC003964 |  |
0.523 | D04UTT |  |
0.235 | ||
| ENC003967 |  |
0.523 | D0W7WC |  |
0.226 | ||
| ENC003966 |  |
0.523 | D0L7AS |  |
0.223 | ||