(2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
PubChem CID: 101695970
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| Compound Synonyms | 176182-04-0 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 583.0 |
| Hydrogen Bond Donor Count | 19.0 |
| Inchi Key | WZOBMHJVDKLZQM-DBODJKMESA-N |
| Fcsp3 | 0.8354430379746836 |
| Rotatable Bond Count | 24.0 |
| Heavy Atom Count | 117.0 |
| Compound Name | (2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1674.73 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1674.73 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 3480.0 |
| Hydrogen Bond Acceptor Count | 38.0 |
| Molecular Weight | 1675.8 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 41.0 |
| Iupac Name | (2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid |
| Total Atom Stereocenter Count | 41.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 0.0 |
| Esol | -6.837853717948721 |
| Inchi | InChI=1S/C79H118O38/c1-32-46(87)49(90)52(93)66(106-32)114-60-57(110-45(86)17-12-35-10-13-36(102-9)14-11-35)34(3)108-69(61(60)115-68-55(96)59(113-70-62(97)79(101,30-82)31-105-70)56(33(2)107-68)111-65-54(95)58(41(85)28-104-65)112-64-51(92)47(88)40(84)27-103-64)117-72(100)77-21-20-73(4,5)24-38(77)37-15-16-43-74(6)25-39(83)63(116-67-53(94)50(91)48(89)42(26-80)109-67)76(8,71(98)99)44(74)18-19-75(43,7)78(37,29-81)23-22-77/h10-15,17,32-34,38-44,46-70,80-85,87-97,101H,16,18-31H2,1-9H3,(H,98,99)/b17-12+/t32-,33-,34+,38-,39-,40-,41+,42+,43+,44+,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-,74+,75+,76-,77-,78-,79+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O[C@H]5[C@@H]([C@H]([C@H](CO5)O)O)O)O)O[C@H]6[C@@H]([C@](CO6)(CO)O)O)O)OC(=O)[C@@]78CC[C@@]9(C(=CC[C@H]1[C@]9(CC[C@@H]2[C@@]1(C[C@@H]([C@@H]([C@@]2(C)C(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C)C)[C@@H]7CC(CC8)(C)C)CO)C)OC(=O)/C=C/C1=CC=C(C=C1)OC)O)O)O |
| Xlogp | -2.9 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C79H118O38 |
- 1. Outgoing r'ship
FOUND_INto/from Polygala Sibirica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Polygala Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients