NPs Basic Information
|
Name |
rigidiusculamide E
|
| Molecular Formula | C18H25NO4 | |
| IUPAC Name* |
4-hydroxy-5-[[2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]methyl]-1,3-dimethylpyrrolidin-2-one
|
|
| SMILES |
CC1C(=O)N(C)C(Cc2ccc3c(c2)CC(C(C)(C)O)O3)C1O
|
|
| InChI |
InChI=1S/C18H25NO4/c1-10-16(20)13(19(4)17(10)21)8-11-5-6-14-12(7-11)9-15(23-14)18(2,3)22/h5-7,10,13,15-16,20,22H,8-9H2,1-4H3/t10-,13+,15?,16-/m1/s1
|
|
| InChIKey |
JGPZXZITKOPTDJ-YULWMJSUSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 319.4 | ALogp: | 1.1 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 70.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 23 | QED Weighted: | 0.888 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.639 | MDCK Permeability: | 0.00002900 |
| Pgp-inhibitor: | 0.015 | Pgp-substrate: | 0.023 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.016 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.829 | Plasma Protein Binding (PPB): | 62.73% |
| Volume Distribution (VD): | 0.705 | Fu: | 35.05% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.033 | CYP1A2-substrate: | 0.132 |
| CYP2C19-inhibitor: | 0.056 | CYP2C19-substrate: | 0.928 |
| CYP2C9-inhibitor: | 0.016 | CYP2C9-substrate: | 0.462 |
| CYP2D6-inhibitor: | 0.043 | CYP2D6-substrate: | 0.607 |
| CYP3A4-inhibitor: | 0.126 | CYP3A4-substrate: | 0.734 |
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ADMET: Excretion
| Clearance (CL): | 6.567 | Half-life (T1/2): | 0.479 |
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ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.502 |
| Drug-inuced Liver Injury (DILI): | 0.421 | AMES Toxicity: | 0.032 |
| Rat Oral Acute Toxicity: | 0.093 | Maximum Recommended Daily Dose: | 0.644 |
| Skin Sensitization: | 0.039 | Carcinogencity: | 0.118 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.011 |
| Respiratory Toxicity: | 0.013 |
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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 | ||
| ENC003153 |  |
0.479 | D0WE3O |  |
0.245 | ||
| ENC002986 |  |
0.471 | D03DIG |  |
0.238 | ||
| ENC002504 |  |
0.381 | D05SHK |  |
0.232 | ||
| ENC004087 |  |
0.345 | D02LTL |  |
0.232 | ||
| ENC004985 |  |
0.337 | D0H2JP |  |
0.228 | ||
| ENC004088 |  |
0.329 | D06AWE |  |
0.228 | ||
| ENC005186 |  |
0.302 | D0QC3M |  |
0.225 | ||
| ENC003964 |  |
0.292 | D0T6RC |  |
0.225 | ||
| ENC003965 |  |
0.292 | D02XSA |  |
0.225 | ||
| ENC003966 |  |
0.292 | D0W6DG |  |
0.224 | ||