Darutoside
PubChem CID: 44715524
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| Compound Synonyms | Darutoside, 59219-65-7, UNII-EG8ODI0780, EG8ODI0780, (2R,3R,4S,5S,6R)-2-[[(2R,4aS,4bR,7S,10aS)-7-[(1R)-1,2-dihydroxyethyl]-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol, DARUTIGENOL 3-.BETA.-D-GLUCOSIDE, .BETA.-D-GLUCOPYRANOSIDE, 7-((1R)-1,2-DIHYDROXYETHYL)-1,2,3,4,4A,4B,5,6,7,9,10,10A-DODECAHYDRO-1,1,4A,7-TETRAMETHYL-2-PHENANTHRENYL, (2R,4AS,4BR,7S,10AS)-, beta-D-Glucopyranoside, 7-(1,2-dihydroxyethyl)-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,1,4a,7-tetramethyl-2-phenanthrenyl, (2R,3R,4S,5S,6R)-2-(((2R,4aS,4bR,7S,10aS)-7-((1R)-1,2-dihydroxyethyl)-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-2-yl)oxy)-6-(hydroxymethyl)oxane-3,4,5-triol, (2R,3R,4S,5S,6R)-2-((2R)-2-((2S,4aR,4bS,7R,8aS)-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl)-2-hydroxyethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol, (2R,3R,4S,5S,6R)-2-[(2R)-2-[(2S,4aR,4bS,7R,8aS)-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]-2-hydroxyethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol, Darutoside (Standard), DARUTOSIDE [INCI], CHEMBL4105670, HY-N6028R, HY-N6028, Darutin, Darutigenol 3-?-D-glucoside, s9484, AKOS037514610, DARUTIGENOL 3-BETA-D-GLUCOSIDE, MD46041, AC-34675, DA-62672, CS-0032195, Q27277170, (2R,3R,4S,5S,6R)-2-(((2R,4aS,4bR,7S,10aS)-7-((R)-1,2-Dihydroxyethyl)-1,1,4a,7-tetramethyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthren-2-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol, BETA-D-GLUCOPYRANOSIDE, 7-((1R)-1,2-DIHYDROXYETHYL)-1,2,3,4,4A,4B,5,6,7,9,10,10A-DODECAHYDRO-1,1,4A,7-TETRAMETHYL-2-PHENANTHRENYL, (2R,4AS,4BR,7S,10AS)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 140.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCC3C(CCC4CCCCC43)C2)CC1 |
| Np Classifier Class | Pimarane and Isopimarane diterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@@H]CC[C@@][C@@H]C6C)C))CCC=C[C@@]CC[C@@H]%106)))C)[C@H]CO))O))))))))C))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OC2CCC3C(CCC4CCCCC43)C2)OC1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 770.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(2R,4aS,4bR,7S,10aS)-7-[(1R)-1,2-dihydroxyethyl]-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H44O8 |
| Scaffold Graph Node Bond Level | C1=C2CCC3CC(OC4CCCCO4)CCC3C2CCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QWWPCQGHWWNGET-LCVVDEIYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9230769230769232 |
| Logs | -2.88 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.09 |
| Synonyms | darutoside |
| Esol Class | Soluble |
| Functional Groups | CC(C)=CC, CO, CO[C@@H](C)OC |
| Compound Name | Darutoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.304 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 484.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.5290060000000003 |
| Inchi | InChI=1S/C26H44O8/c1-24(2)17-6-5-14-11-25(3,18(29)13-28)9-7-15(14)26(17,4)10-8-19(24)34-23-22(32)21(31)20(30)16(12-27)33-23/h11,15-23,27-32H,5-10,12-13H2,1-4H3/t15-,16-,17-,18+,19-,20-,21+,22-,23+,25+,26+/m1/s1 |
| Smiles | C[C@@]1(CC[C@@H]2C(=C1)CC[C@H]3[C@]2(CC[C@H](C3(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)[C@H](CO)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Cardopatium Corymbosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Lonchocarpus Yucatanensis (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Scopolia Tangutica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Sidastrum Tehuacanum (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Sigesbeckia Orientalis (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279