Rosarin
PubChem CID: 10320370
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| Compound Synonyms | Rosarin, 84954-93-8, Rosarin (glycoside), Rosarin, (-)-, UNII-PQA54L0KFI, PQA54L0KFI, Rosarin (constituent of rhodiola rosea) [DSC], beta-D-Glucopyranoside, (2E)-3-phenyl-2-propen-1-yl 6-o-alpha-L-arabinofuranosyl-, (2R,3R,4S,5S,6R)-2-(cinnamyloxy)-6-((((2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)oxy)methyl)tetrahydro-2H-pyran-3,4,5-triol, (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E)-3-phenylprop-2-enoxy]oxane-3,4,5-triol, Rosarin (Standard), MFCD04039808, Rosarin, >=98% (HPLC), SCHEMBL14705646, HY-N0506R, CHEBI:137499, DTXSID601045580, HY-N0506, AKOS025402184, AC-6067, FR65569, Rosarin (constituent of rhodiola rosea), AS-79330, CS-0009046, Q15424778, .BETA.-D-GLUCOPYRANOSIDE, (2E)-3-PHENYL-2-PROPEN-1-YL 6-O-.ALPHA.-L-ARABINOFURANOSYL-, ss-D-Glucopyranoside, (2E)-3-phenyl-2-propen-1-yl 6-O-a-L-arabinofuranosyl-, ss-D-Glucopyranoside, (2E)-3-phenyl-2-propenyl 6-O-a-L-arabinofuranosyl- (9CI), ss-D-Glucopyranoside, 3-phenyl-2-propenyl 6-O-a-L-arabinofuranosyl-, (E)-, (2E)-3-Phenyl-2-propen-1-yl 6-O-a-L-arabinofuranosyl-ss-D-glucopyranoside, Rosarin, Rosarin (glycoside) |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 158.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCCCC2CCCC(CCC3CCCC3)C2)CC1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | OC[C@@H]O[C@H][C@@H][C@H]5O))O))OC[C@H]O[C@@H]OC/C=C/cccccc6))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | C1CCC(CCCOC2CCCC(COC3CCCO3)O2)CC1 |
| Classyfire Subclass | Fatty acyl glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 540.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E)-3-phenylprop-2-enoxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -1.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H28O10 |
| Scaffold Graph Node Bond Level | C(=Cc1ccccc1)COC1CCCC(COC2CCCO2)O1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IEBFEMIXXHIISM-YZOUKVLTSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6 |
| Logs | -1.709 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.885 |
| Synonyms | rosarin |
| Esol Class | Very soluble |
| Functional Groups | CO, CO[C@@H](C)OC, c/C=C/C |
| Compound Name | Rosarin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 428.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.168 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 428.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.2090908000000002 |
| Inchi | InChI=1S/C20H28O10/c21-9-12-14(22)17(25)20(29-12)28-10-13-15(23)16(24)18(26)19(30-13)27-8-4-7-11-5-2-1-3-6-11/h1-7,12-26H,8-10H2/b7-4+/t12-,13+,14-,15+,16-,17+,18+,19+,20+/m0/s1 |
| Smiles | C1=CC=C(C=C1)/C=C/CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H](O3)CO)O)O)O)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Rhodiola Crenulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Sedum Integrifolium (Plant) Rel Props:Reference:ISBN:9788172363093