NPs Basic Information
|
Name |
cis-gregatin B
|
| Molecular Formula | C14H18O4 | |
| IUPAC Name* |
methyl5-hexa-1,3-dienyl-2,5-dimethyl-4-oxofuran-3-carboxylate
|
|
| SMILES |
CCC=CC=CC1(C)OC(C)=C(C(=O)OC)C1=O
|
|
| InChI |
InChI=1S/C14H18O4/c1-5-6-7-8-9-14(3)12(15)11(10(2)18-14)13(16)17-4/h6-9H,5H2,1-4H3/b7-6-,9-8+/t14-/m1/s1
|
|
| InChIKey |
BNZPIQOOHVBONM-ZINOBCRZSA-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: | 250.29 | ALogp: | 2.3 |
| HBD: | 0 | HBA: | 4 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 52.6 | Aromatic Rings: | 1 |
| Heavy Atoms: | 18 | QED Weighted: | 0.437 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.486 | MDCK Permeability: | 0.00002570 |
| Pgp-inhibitor: | 0.751 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.853 |
| 30% Bioavailability (F30%): | 0.278 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.059 | Plasma Protein Binding (PPB): | 83.44% |
| Volume Distribution (VD): | 2.133 | Fu: | 17.45% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.884 | CYP1A2-substrate: | 0.71 |
| CYP2C19-inhibitor: | 0.771 | CYP2C19-substrate: | 0.825 |
| CYP2C9-inhibitor: | 0.303 | CYP2C9-substrate: | 0.077 |
| CYP2D6-inhibitor: | 0.865 | CYP2D6-substrate: | 0.088 |
| CYP3A4-inhibitor: | 0.808 | CYP3A4-substrate: | 0.553 |
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ADMET: Excretion
| Clearance (CL): | 5.565 | Half-life (T1/2): | 0.578 |
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ADMET: Toxicity
| hERG Blockers: | 0.113 | Human Hepatotoxicity (H-HT): | 0.401 |
| Drug-inuced Liver Injury (DILI): | 0.757 | AMES Toxicity: | 0.173 |
| Rat Oral Acute Toxicity: | 0.796 | Maximum Recommended Daily Dose: | 0.892 |
| Skin Sensitization: | 0.92 | Carcinogencity: | 0.737 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.022 |
| Respiratory Toxicity: | 0.754 |
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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 | ||
| ENC002761 |  |
1.000 | D0I5HV |  |
0.238 | ||
| ENC005385 |  |
0.662 | D09JBP |  |
0.226 | ||
| ENC003325 |  |
0.493 | D0B1IP |  |
0.204 | ||
| ENC005384 |  |
0.440 | D0H6VY |  |
0.200 | ||
| ENC003891 |  |
0.320 | D0WN0U |  |
0.198 | ||
| ENC003757 |  |
0.307 | D0U4VT |  |
0.197 | ||
| ENC003633 |  |
0.272 | D0A1DH |  |
0.192 | ||
| ENC004961 |  |
0.270 | D05QDC |  |
0.191 | ||
| ENC005217 |  |
0.257 | D00DKK |  |
0.189 | ||
| ENC005662 |  |
0.256 | D0G3PI |  |
0.189 | ||