Prosapogenin 10
PubChem CID: 44566623
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| Compound Synonyms | prosapogenin 10, CHEMBL506394 |
|---|---|
| Topological Polar Surface Area | 677.0 |
| Hydrogen Bond Donor Count | 24.0 |
| Heavy Atom Count | 129.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 3850.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 49.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-3-[(2E,6S)-2-(hydroxymethyl)-6-methyl-6-[(2S,3R,4S,5S,6R)-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 | -4.8 |
| Molecular Formula | C86H138O43 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XSYZYNNFQKBTTB-JUWYEDLKSA-N |
| Fcsp3 | 0.9069767441860463 |
| Logs | -2.306 |
| Rotatable Bond Count | 29.0 |
| Logd | 0.659 |
| Compound Name | Prosapogenin 10 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1858.86 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1858.86 |
| Hydrogen Bond Acceptor Count | 43.0 |
| Molecular Weight | 1860.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 49.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.408843400000004 |
| Inchi | InChI=1S/C86H138O43/c1-13-82(9,129-76-64(109)55(100)48(93)32(2)115-76)20-14-15-35(26-87)70(111)122-47-25-86(79(112)128-78-69(59(104)52(97)40(28-89)120-78)127-75-65(110)67(125-74-63(108)56(101)51(96)39(27-88)118-74)66(34(4)117-75)124-73-61(106)53(98)41(29-90)119-73)37(23-80(47,5)6)36-16-17-44-83(10)21-19-46(81(7,8)43(83)18-22-84(44,11)85(36,12)24-45(86)92)123-72-62(107)57(102)54(99)42(121-72)31-114-77-68(58(103)49(94)33(3)116-77)126-71-60(105)50(95)38(91)30-113-71/h13,15-16,32-34,37-69,71-78,87-110H,1,14,17-31H2,2-12H3/b35-15+/t32-,33-,34+,37+,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-,71+,72+,73+,74+,75+,76+,77-,78+,82-,83+,84-,85-,86-/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@](C)(CC/C=C(\CO)/C(=O)O[C@H]2C[C@@]3([C@@H](C[C@@]4(C(=CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(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)O)C)C)[C@@H]3CC2(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 | 13.0 |
| 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