Protojujuboside B
PubChem CID: 71448944
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| Compound Synonyms | Protojujuboside B, proto-jujuboside B, C17829 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 433.0 |
| Hydrogen Bond Donor Count | 16.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2C(CCC3C4CCC(CC5CCCC(CC6CCCCC6CC6CCCCC6)C5CC5CCCCC5)CC4CCC32)C1CCCCC1CCCCC1 |
| 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))CC=O)[C@@H]5[C@]C[C@@H]O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))C=CC)C)))))O)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 | 85.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2C(CCC3C4CCC(OC5OCCC(OC6OCCCC6OC6CCCCO6)C5OC5CCCCO5)CC4CCC32)C1CCCOC1CCCCO1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2300.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 33.0 |
| Iupac Name | (3S,5R,8R,9R,10R,13R,14S,17S)-3-[(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-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-14-(hydroxymethyl)-17-[(2S,4R)-2-hydroxy-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-4,4,8,10-tetramethyl-1,2,3,5,6,7,9,11,12,13,15,17-dodecahydrocyclopenta[a]phenanthren-16-one |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -2.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C58H96O27 |
| Scaffold Graph Node Bond Level | O=C1CC2C(CCC3C4CCC(OC5OCCC(OC6OCCCC6OC6CCCCO6)C5OC5CCCCO5)CC4CCC32)C1CCCOC1CCCCO1 |
| Inchi Key | JWDBYPGADNNYPU-KRACRRDZSA-N |
| Rotatable Bond Count | 17.0 |
| Synonyms | proto-isocruboside-b(i), protojujuboside b |
| Functional Groups | CC(C)=CC, CC(C)=O, CO, CO[C@@H](C)OC, CO[C@H](C)OC |
| Compound Name | Protojujuboside B |
| Exact Mass | 1224.61 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1224.61 |
| Hydrogen Bond Acceptor Count | 27.0 |
| Molecular Weight | 1225.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 33.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C58H96O27/c1-23(2)15-25(79-51-45(74)41(70)38(67)30(18-59)80-51)16-57(8,75)35-26-9-10-33-55(6)13-12-34(54(4,5)32(55)11-14-56(33,7)58(26,22-61)17-27(35)62)82-52-48(85-50-44(73)40(69)36(65)24(3)78-50)46(29(64)21-77-52)83-53-47(42(71)39(68)31(19-60)81-53)84-49-43(72)37(66)28(63)20-76-49/h15,24-26,28-53,59-61,63-75H,9-14,16-22H2,1-8H3/t24-,25-,26+,28+,29-,30+,31+,32-,33+,34-,35+,36-,37-,38+,39+,40+,41-,42-,43+,44+,45+,46-,47+,48+,49-,50-,51+,52-,53-,55-,56+,57-,58-/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](C(=O)C[C@]6([C@@]5(CC[C@H]4C3(C)C)C)CO)[C@](C)(C[C@H](C=C(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)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 Allium Sativum (Plant) Rel Props:Reference:ISBN:9788171360536 - 2. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Reference:ISBN:9788171360536