NPs Basic Information
|
Name |
Asperterreusine C
|
| Molecular Formula | C12H14O3 | |
| IUPAC Name* |
(2R)-2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-carbaldehyde
|
|
| SMILES |
CC(C)([C@H]1CC2=C(O1)C=CC(=C2)C=O)O
|
|
| InChI |
InChI=1S/C12H14O3/c1-12(2,14)11-6-9-5-8(7-13)3-4-10(9)15-11/h3-5,7,11,14H,6H2,1-2H3/t11-/m1/s1
|
|
| InChIKey |
BJIMPBHILOPLBT-LLVKDONJSA-N
|
|
| Synonyms |
Asperterreusine C; CCG-208784
|
|
| CAS | NA | |
| PubChem CID | 73438957 | |
| 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: | 206.24 | ALogp: | 1.4 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 15 | QED Weighted: | 0.754 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.456 | MDCK Permeability: | 0.00001300 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.001 |
| 30% Bioavailability (F30%): | 0.009 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.978 | Plasma Protein Binding (PPB): | 81.63% |
| Volume Distribution (VD): | 1.031 | Fu: | 13.66% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.783 | CYP1A2-substrate: | 0.116 |
| CYP2C19-inhibitor: | 0.239 | CYP2C19-substrate: | 0.531 |
| CYP2C9-inhibitor: | 0.113 | CYP2C9-substrate: | 0.753 |
| CYP2D6-inhibitor: | 0.018 | CYP2D6-substrate: | 0.483 |
| CYP3A4-inhibitor: | 0.015 | CYP3A4-substrate: | 0.204 |
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ADMET: Excretion
| Clearance (CL): | 6.874 | Half-life (T1/2): | 0.528 |
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ADMET: Toxicity
| hERG Blockers: | 0.022 | Human Hepatotoxicity (H-HT): | 0.184 |
| Drug-inuced Liver Injury (DILI): | 0.081 | AMES Toxicity: | 0.333 |
| Rat Oral Acute Toxicity: | 0.041 | Maximum Recommended Daily Dose: | 0.799 |
| Skin Sensitization: | 0.314 | Carcinogencity: | 0.866 |
| Eye Corrosion: | 0.415 | Eye Irritation: | 0.945 |
| Respiratory Toxicity: | 0.124 |
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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 |  |
0.647 | D0E9CD |  |
0.365 | ||
| ENC005448 |  |
0.471 | D02XSA |  |
0.333 | ||
| ENC002504 |  |
0.418 | D0L1WV |  |
0.233 | ||
| ENC004985 |  |
0.406 | D0BC2E |  |
0.227 | ||
| ENC004088 |  |
0.394 | D0V9EN |  |
0.226 | ||
| ENC004087 |  |
0.373 | D0EJ6O |  |
0.222 | ||
| ENC004351 |  |
0.373 | D05VGL |  |
0.220 | ||
| ENC000068 |  |
0.365 | D05VIX |  |
0.219 | ||
| ENC004988 |  |
0.339 | D05SHK |  |
0.217 | ||
| ENC000414 |  |
0.320 | D03XES |  |
0.216 | ||