Pittoviridoside
PubChem CID: 44584126
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| Compound Synonyms | pittoviridoside, CHEMBL447288, 3-O-(beta-D-glucopyranosyl(1-2))-(alpha-D-arabinopyranosyl(1-3)),(alpha-l-arabinofuranosyl(1-4))-beta-D-glucuronopyranosyl-21-angeloyl-22-senecioylolean-12-en-3beta,15alpha,16alpha,21beta,22alpha,28-hexol |
|---|---|
| Topological Polar Surface Area | 427.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 89.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2660.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 30.0 |
| Iupac Name | (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aR,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-9-(3-methylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Molecular Formula | C62H96O27 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DOQIKJQGQOOLJK-UOGFOJPVSA-N |
| Fcsp3 | 0.8548387096774194 |
| Logs | -2.552 |
| Rotatable Bond Count | 18.0 |
| Logd | 1.246 |
| Compound Name | Pittoviridoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1272.61 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1272.61 |
| Hydrogen Bond Acceptor Count | 27.0 |
| Molecular Weight | 1273.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 30.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.467022600000005 |
| Inchi | InChI=1S/C62H96O27/c1-12-26(4)52(79)89-49-50(84-35(67)19-25(2)3)62(24-65)28(20-57(49,5)6)27-13-14-33-59(9)17-16-34(58(7,8)32(59)15-18-60(33,10)61(27,11)47(75)48(62)76)83-56-46(88-55-42(74)39(71)37(69)30(21-63)81-55)44(85-53-40(72)36(68)29(66)23-80-53)43(45(87-56)51(77)78)86-54-41(73)38(70)31(22-64)82-54/h12-13,19,28-34,36-50,53-56,63-66,68-76H,14-18,20-24H2,1-11H3,(H,77,78)/b26-12-/t28-,29-,30-,31-,32+,33-,34+,36-,37-,38-,39+,40+,41+,42-,43+,44+,45+,46-,47+,48-,49+,50+,53-,54-,55+,56-,59+,60-,61+,62+/m1/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@]2([C@H](CC1(C)C)C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3([C@H]([C@H]2O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@@H]7[C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)CO)OC(=O)C=C(C)C |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pittosporum Viridiflorum (Plant) Rel Props:Source_db:cmaup_ingredients