NPs Basic Information
|
Name |
graminin C
|
| Molecular Formula | C18H24O4 | |
| IUPAC Name* |
methyl5-hexa-1,3-dienyl-5-methyl-4-oxo-2-pent-1-enylfuran-3-carboxylate
|
|
| SMILES |
CCC=CC=CC1(C)OC(C=CCCC)=C(C(=O)OC)C1=O
|
|
| InChI |
InChI=1S/C18H24O4/c1-5-7-9-11-13-18(3)16(19)15(17(20)21-4)14(22-18)12-10-8-6-2/h7,9-13H,5-6,8H2,1-4H3/b9-7-,12-10+,13-11+/t18-/m1/s1
|
|
| InChIKey |
DDESGSWOBZVTLS-FAAZFNRKSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 304.39 | ALogp: | 3.7 |
| HBD: | 0 | HBA: | 4 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 52.6 | Aromatic Rings: | 1 |
| Heavy Atoms: | 22 | QED Weighted: | 0.398 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.675 | MDCK Permeability: | 0.00002390 |
| Pgp-inhibitor: | 0.988 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.479 |
| 30% Bioavailability (F30%): | 0.094 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.99 | Plasma Protein Binding (PPB): | 81.36% |
| Volume Distribution (VD): | 1.68 | Fu: | 18.62% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.023 | CYP1A2-substrate: | 0.388 |
| CYP2C19-inhibitor: | 0.059 | CYP2C19-substrate: | 0.854 |
| CYP2C9-inhibitor: | 0.069 | CYP2C9-substrate: | 0.086 |
| CYP2D6-inhibitor: | 0.03 | CYP2D6-substrate: | 0.207 |
| CYP3A4-inhibitor: | 0.523 | CYP3A4-substrate: | 0.862 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 5.355 | Half-life (T1/2): | 0.345 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.188 | Human Hepatotoxicity (H-HT): | 0.333 |
| Drug-inuced Liver Injury (DILI): | 0.422 | AMES Toxicity: | 0.097 |
| Rat Oral Acute Toxicity: | 0.941 | Maximum Recommended Daily Dose: | 0.855 |
| Skin Sensitization: | 0.64 | Carcinogencity: | 0.778 |
| Eye Corrosion: | 0.019 | Eye Irritation: | 0.148 |
| Respiratory Toxicity: | 0.94 |
——————————————————————————————————————————
*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 | ||
| ENC005386 |  |
0.662 | D0I5HV |  |
0.220 | ||
| ENC002761 |  |
0.662 | D0G2MW |  |
0.206 | ||
| ENC003325 |  |
0.494 | D0B1IP |  |
0.204 | ||
| ENC005384 |  |
0.446 | D0WY9N |  |
0.194 | ||
| ENC004809 |  |
0.300 | D05QDC |  |
0.192 | ||
| ENC003891 |  |
0.291 | D02DGU |  |
0.190 | ||
| ENC002728 |  |
0.290 | D00DKK |  |
0.190 | ||
| ENC001642 |  |
0.286 | D0G3PI |  |
0.190 | ||
| ENC003675 |  |
0.280 | D09JBP |  |
0.189 | ||
| ENC002820 |  |
0.273 | D0F0YZ |  |
0.186 | ||