(2S,3R,4R,5S,6S)-2-[(2S,3R,4S,5S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18S,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID: 102004658
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| Compound Synonyms | JUJUBOSIDE B1, 68144-21-8, FS-8115 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 315.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCCCC2CC2CCCC(CC3CCC4C(CCC5C4CCC4C6CCCCC67CCC54C7)C3)C2CC2CCCCC2)CC1 |
| Np Classifier Class | Dammarane and Protostane triterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@H][C@@H]O)CO[C@H][C@@H]6O[C@@H]O[C@@H]C)[C@H][C@H][C@H]6O))O))O)))))))O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@H][C@]6CO[C@]C5)[C@@H]6[C@@]C)O)C[C@H]O6)C=CC)C)))))))))))))))C)))))C))))))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]OC[C@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 73.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OC2CCCOC2OC2CCOC(OC3CCC4C(CCC5C4CCC4C6CCCOC67CC54CO7)C3)C2OC2CCCCO2)OC1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2010.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 29.0 |
| Iupac Name | (2S,3R,4R,5S,6S)-2-[(2S,3R,4S,5S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18S,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C52H84O21 |
| Scaffold Graph Node Bond Level | C1CCC(OC2CCCOC2OC2CCOC(OC3CCC4C(CCC5C4CCC4C6CCCOC67CC54CO7)C3)C2OC2CCCCO2)OC1 |
| Inchi Key | OAVAUZCEOWCYCC-VPVNSZNYSA-N |
| Rotatable Bond Count | 10.0 |
| Synonyms | jujuboside b1 |
| Functional Groups | CC(C)=CC, CO, CO[C@@H](C)OC, CO[C@H](C)OC, CO[C@](C)(C)OC |
| Compound Name | (2S,3R,4R,5S,6S)-2-[(2S,3R,4S,5S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18S,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Exact Mass | 1044.55 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1044.55 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 1045.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 29.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C52H84O21/c1-22(2)15-24-16-50(8,63)42-25-9-10-30-48(6)13-12-31(47(4,5)29(48)11-14-49(30,7)51(25)20-52(42,73-24)66-21-51)69-45-41(72-44-38(62)35(59)32(56)23(3)67-44)39(27(55)19-65-45)70-46-40(36(60)34(58)28(17-53)68-46)71-43-37(61)33(57)26(54)18-64-43/h15,23-46,53-63H,9-14,16-21H2,1-8H3/t23-,24+,25+,26+,27-,28+,29-,30+,31-,32+,33-,34+,35+,36-,37+,38+,39-,40+,41+,42-,43-,44-,45-,46-,48-,49+,50-,51-,52-/m0/s1 |
| Smiles | C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@@H]6[C@H]7[C@@](C[C@H](O[C@@]78C[C@]6([C@@]5(CC[C@H]4C3(C)C)C)CO8)C=C(C)C)(C)O)C)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Reference:ISBN:9788185042084