NPs Basic Information
|
Name |
Rosellisin
|
| Molecular Formula | C12H14O7 | |
| IUPAC Name* |
methyl (E)-3-[3,5-bis(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]prop-2-enoate
|
|
| SMILES |
COC1=C(C(=O)OC(=C1CO)/C=C/C(=O)OC)CO
|
|
| InChI |
InChI=1S/C12H14O7/c1-17-10(15)4-3-9-7(5-13)11(18-2)8(6-14)12(16)19-9/h3-4,13-14H,5-6H2,1-2H3/b4-3+
|
|
| InChIKey |
UWAPCCUFQCTXOV-ONEGZZNKSA-N
|
|
| Synonyms |
ROSELLISIN; NSC263672; Islandic acid II methylester; CHEMBL4083296; BS-1224; NSC-263672
|
|
| CAS | 61486-68-8 | |
| PubChem CID | 5358551 | |
| ChEMBL ID | CHEMBL4083296 |
*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: | 270.23 | ALogp: | -0.9 |
| HBD: | 2 | HBA: | 7 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 102.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 19 | QED Weighted: | 0.583 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.75 | MDCK Permeability: | 0.00014000 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.031 | 20% Bioavailability (F20%): | 0.059 |
| 30% Bioavailability (F30%): | 0.853 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.941 | Plasma Protein Binding (PPB): | 35.11% |
| Volume Distribution (VD): | 0.734 | Fu: | 66.77% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.196 | CYP1A2-substrate: | 0.819 |
| CYP2C19-inhibitor: | 0.032 | CYP2C19-substrate: | 0.201 |
| CYP2C9-inhibitor: | 0.012 | CYP2C9-substrate: | 0.322 |
| CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.235 |
| CYP3A4-inhibitor: | 0.012 | CYP3A4-substrate: | 0.199 |
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ADMET: Excretion
| Clearance (CL): | 4.962 | Half-life (T1/2): | 0.933 |
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ADMET: Toxicity
| hERG Blockers: | 0.003 | Human Hepatotoxicity (H-HT): | 0.921 |
| Drug-inuced Liver Injury (DILI): | 0.95 | AMES Toxicity: | 0.117 |
| Rat Oral Acute Toxicity: | 0.075 | Maximum Recommended Daily Dose: | 0.027 |
| Skin Sensitization: | 0.235 | Carcinogencity: | 0.025 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.107 |
| Respiratory Toxicity: | 0.342 |
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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 | ||
| ENC005874 |  |
0.719 | D0A7MY |  |
0.283 | ||
| ENC005875 |  |
0.600 | D0YH0N |  |
0.244 | ||
| ENC002687 |  |
0.560 | D07MUN |  |
0.217 | ||
| ENC005876 |  |
0.532 | D0E6OC |  |
0.216 | ||
| ENC005877 |  |
0.431 | D04FBR |  |
0.211 | ||
| ENC003737 |  |
0.351 | D0G4KG |  |
0.209 | ||
| ENC004503 |  |
0.346 | D06GCK |  |
0.200 | ||
| ENC003971 |  |
0.338 | D0B1IP |  |
0.198 | ||
| ENC000775 |  |
0.325 | D0MM8N |  |
0.194 | ||
| ENC002878 |  |
0.325 | D07MEH |  |
0.194 | ||