NPs Basic Information
|
Name |
rosellisin diacetate
|
| Molecular Formula | C16H18O9 | |
| IUPAC Name* |
methyl3-[3,5-bis(acetyloxymethyl)-4-methoxy-6-oxopyran-2-yl]prop-2-enoate
|
|
| SMILES |
COC(=O)C=Cc1oc(=O)c(COC(C)=O)c(OC)c1COC(C)=O
|
|
| InChI |
InChI=1S/C16H18O9/c1-9(17)23-7-11-13(5-6-14(19)21-3)25-16(20)12(15(11)22-4)8-24-10(2)18/h5-6H,7-8H2,1-4H3/b6-5+
|
|
| InChIKey |
LDDZGIYQBVWZTL-AATRIKPKSA-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: | 354.31 | ALogp: | 1.0 |
| HBD: | 0 | HBA: | 9 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 118.3 | Aromatic Rings: | 1 |
| Heavy Atoms: | 25 | QED Weighted: | 0.406 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.811 | MDCK Permeability: | 0.00004920 |
| Pgp-inhibitor: | 0.079 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.511 | 20% Bioavailability (F20%): | 0.993 |
| 30% Bioavailability (F30%): | 0.993 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.957 | Plasma Protein Binding (PPB): | 30.42% |
| Volume Distribution (VD): | 0.768 | Fu: | 51.17% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.654 | CYP1A2-substrate: | 0.639 |
| CYP2C19-inhibitor: | 0.673 | CYP2C19-substrate: | 0.269 |
| CYP2C9-inhibitor: | 0.312 | CYP2C9-substrate: | 0.273 |
| CYP2D6-inhibitor: | 0.012 | CYP2D6-substrate: | 0.192 |
| CYP3A4-inhibitor: | 0.117 | CYP3A4-substrate: | 0.316 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 3.941 | Half-life (T1/2): | 0.944 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.962 |
| Drug-inuced Liver Injury (DILI): | 0.971 | AMES Toxicity: | 0.891 |
| Rat Oral Acute Toxicity: | 0.979 | Maximum Recommended Daily Dose: | 0.171 |
| Skin Sensitization: | 0.444 | Carcinogencity: | 0.651 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.023 |
| Respiratory Toxicity: | 0.313 |
——————————————————————————————————————————
*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 | ||
| ENC005874 |  |
0.750 | D0Q6DX |  |
0.309 | ||
| ENC004859 |  |
0.532 | D0A7MY |  |
0.257 | ||
| ENC001651 |  |
0.532 | D0B1IP |  |
0.245 | ||
| ENC002687 |  |
0.415 | D09SIK |  |
0.245 | ||
| ENC005875 |  |
0.366 | D0OL7F |  |
0.245 | ||
| ENC005877 |  |
0.346 | D0D1HA |  |
0.231 | ||
| ENC003751 |  |
0.337 | D01ZEC |  |
0.229 | ||
| ENC005947 |  |
0.322 | D09ELP |  |
0.223 | ||
| ENC004528 |  |
0.319 | D0L2UN |  |
0.221 | ||
| ENC005873 |  |
0.313 | D01PLN |  |
0.219 | ||