NPs Basic Information
|
Name |
Graminin B
|
| Molecular Formula | C17H26O3 | |
| IUPAC Name* |
2-[(1E,3Z)-hexa-1,3-dienyl]-5-methoxy-2-methyl-4-pentylfuran-3-one
|
|
| SMILES |
CCCCCC1=C(OC(C1=O)(C)/C=C/C=C\CC)OC
|
|
| InChI |
InChI=1S/C17H26O3/c1-5-7-9-11-13-17(3)15(18)14(12-10-8-6-2)16(19-4)20-17/h7,9,11,13H,5-6,8,10,12H2,1-4H3/b9-7-,13-11+
|
|
| InChIKey |
YAKBBIUUMHSWGN-OJNBOFHUSA-N
|
|
| Synonyms |
Graminin B
|
|
| CAS | NA | |
| PubChem CID | 122389720 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 278.4 | ALogp: | 5.0 |
| HBD: | 0 | HBA: | 3 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 35.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 20 | QED Weighted: | 0.47 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.35 | MDCK Permeability: | 0.00002460 |
| Pgp-inhibitor: | 0.103 | Pgp-substrate: | 0.005 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.948 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.691 | Plasma Protein Binding (PPB): | 88.42% |
| Volume Distribution (VD): | 1.554 | Fu: | 16.56% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.896 | CYP1A2-substrate: | 0.573 |
| CYP2C19-inhibitor: | 0.41 | CYP2C19-substrate: | 0.773 |
| CYP2C9-inhibitor: | 0.223 | CYP2C9-substrate: | 0.058 |
| CYP2D6-inhibitor: | 0.826 | CYP2D6-substrate: | 0.028 |
| CYP3A4-inhibitor: | 0.661 | CYP3A4-substrate: | 0.797 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 6.59 | Half-life (T1/2): | 0.32 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.064 | Human Hepatotoxicity (H-HT): | 0.585 |
| Drug-inuced Liver Injury (DILI): | 0.633 | AMES Toxicity: | 0.036 |
| Rat Oral Acute Toxicity: | 0.158 | Maximum Recommended Daily Dose: | 0.797 |
| Skin Sensitization: | 0.52 | Carcinogencity: | 0.475 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.035 |
| Respiratory Toxicity: | 0.916 |
——————————————————————————————————————————
*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 | ||
| ENC005384 |  |
0.513 | D0P1FO |  |
0.240 | ||
| ENC005385 |  |
0.494 | D0L7AS |  |
0.229 | ||
| ENC002761 |  |
0.493 | D0MM8N |  |
0.222 | ||
| ENC005386 |  |
0.493 | D0O3AB |  |
0.218 | ||
| ENC005454 |  |
0.316 | D03LGG |  |
0.208 | ||
| ENC005635 |  |
0.305 | D0U5CE |  |
0.208 | ||
| ENC001600 |  |
0.303 | D01QLH |  |
0.203 | ||
| ENC001808 |  |
0.303 | D09ANG |  |
0.194 | ||
| ENC001724 |  |
0.296 | D06FEA |  |
0.192 | ||
| ENC001996 |  |
0.292 | D00XWD |  |
0.192 | ||