Julibroside J31
PubChem CID: 44411378
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| Compound Synonyms | julibroside J31, CHEMBL219125 |
|---|---|
| Topological Polar Surface Area | 756.0 |
| Hydrogen Bond Donor Count | 27.0 |
| Heavy Atom Count | 140.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 4200.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 46.0 |
| Iupac Name | [(2S,3S,4S,5S,6R)-3-[(2R,3S,4R,5R,6R)-5-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,5R,6aS,10S)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3S,4R,5S,6S)-4,5-dihydroxy-6-methyl-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-3-[(2Z)-2-(hydroxymethyl)-6-methyl-6-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -6.4 |
| Molecular Formula | C92H148O48 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DXEIWTJRTBJALX-DTYQGDICSA-N |
| Fcsp3 | 0.9130434782608696 |
| Logs | -2.016 |
| Rotatable Bond Count | 32.0 |
| Logd | -0.017 |
| Compound Name | Julibroside J31 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 2020.91 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 2020.91 |
| Hydrogen Bond Acceptor Count | 48.0 |
| Molecular Weight | 2022.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 54.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.214417600000006 |
| Inchi | InChI=1S/C92H148O48/c1-13-88(9,140-81-68(118)58(108)50(100)33(2)124-81)20-14-15-36(26-93)75(120)132-49-25-92(85(121)139-84-74(62(112)55(105)42(29-96)130-84)138-80-69(119)71(135-78-66(116)59(109)53(103)40(27-94)127-78)70(35(4)126-80)134-77-65(115)56(106)43(30-97)129-77)38(23-86(49,5)6)37-16-17-46-89(10)21-19-48(87(7,8)45(89)18-22-90(46,11)91(37,12)24-47(92)99)133-83-73(137-79-67(117)60(110)54(104)41(28-95)128-79)63(113)57(107)44(131-83)32-123-82-72(61(111)51(101)34(3)125-82)136-76-64(114)52(102)39(98)31-122-76/h13,15-16,33-35,38-74,76-84,93-119H,1,14,17-32H2,2-12H3/b36-15-/t33-,34-,35+,38?,39-,40-,41+,42+,43+,44+,45?,46?,47+,48-,49-,50-,51+,52+,53-,54+,55+,56+,57+,58+,59+,60-,61+,62-,63-,64-,65-,66-,67+,68-,69-,70+,71+,72-,73+,74-,76+,77+,78+,79?,80+,81+,82-,83-,84-,88?,89?,90?,91+,92?/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)OC(C)(CC/C=C(/CO)\C(=O)O[C@H]2CC3([C@@H](C[C@@]4(C(=CCC5C4(CCC6C5(CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@@H]8[C@H]([C@@H]([C@@H]([C@@H](O8)C)O)O)O[C@@H]9[C@H]([C@@H]([C@H](CO9)O)O)O)O)O)OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C)C3CC2(C)C)C)O)C(=O)O[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)C)O[C@@H]1[C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)CO)O)O)O)O)C=C)O)O)O |
| Nring | 14.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Albizia Julibrissin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all