NPs Basic Information
|
Name |
(1R,5R,6R)-4,5-dihydroxy-3-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
|
| Molecular Formula | C7H8O4 | |
| IUPAC Name* |
(1R,5R,6R)-4,5-dihydroxy-3-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
|
|
| SMILES |
CC1=C([C@@H]([C@@H]2[C@H](C1=O)O2)O)O
|
|
| InChI |
InChI=1S/C7H8O4/c1-2-3(8)5(10)7-6(11-7)4(2)9/h5-8,10H,1H3/t5-,6-,7+/m0/s1
|
|
| InChIKey |
AEEKMAKCLFHLPJ-LYFYHCNISA-N
|
|
| Synonyms |
Terremutin
|
|
| CAS | NA | |
| PubChem CID | 101650345 | |
| 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: | 156.14 | ALogp: | -1.0 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 70.1 | Aromatic Rings: | 2 |
| Heavy Atoms: | 11 | QED Weighted: | 0.483 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.927 | MDCK Permeability: | 0.00032510 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.04 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.403 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.963 | Plasma Protein Binding (PPB): | 44.10% |
| Volume Distribution (VD): | 0.495 | Fu: | 63.68% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.032 | CYP1A2-substrate: | 0.245 |
| CYP2C19-inhibitor: | 0.032 | CYP2C19-substrate: | 0.511 |
| CYP2C9-inhibitor: | 0.005 | CYP2C9-substrate: | 0.099 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.23 |
| CYP3A4-inhibitor: | 0.006 | CYP3A4-substrate: | 0.2 |
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ADMET: Excretion
| Clearance (CL): | 4.341 | Half-life (T1/2): | 0.39 |
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ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.135 |
| Drug-inuced Liver Injury (DILI): | 0.706 | AMES Toxicity: | 0.135 |
| Rat Oral Acute Toxicity: | 0.194 | Maximum Recommended Daily Dose: | 0.016 |
| Skin Sensitization: | 0.165 | Carcinogencity: | 0.119 |
| Eye Corrosion: | 0.033 | Eye Irritation: | 0.136 |
| Respiratory Toxicity: | 0.162 |
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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 | ||
| ENC003046 |  |
0.513 | D0CL9S |  |
0.250 | ||
| ENC005552 |  |
0.425 | D03KXY |  |
0.233 | ||
| ENC000788 |  |
0.415 | D07AHW |  |
0.224 | ||
| ENC001986 |  |
0.382 | D0R2KF |  |
0.212 | ||
| ENC000868 |  |
0.341 | D09PZO |  |
0.210 | ||
| ENC002103 |  |
0.340 | D0TS1Z |  |
0.210 | ||
| ENC005845 |  |
0.333 | D01GYT |  |
0.200 | ||
| ENC002796 |  |
0.288 | D0K7LU |  |
0.200 | ||
| ENC004880 |  |
0.278 | D0Z8EX |  |
0.197 | ||
| ENC005568 |  |
0.278 | D0X5XU |  |
0.197 | ||