(2S,3S,4S,5R,6R)-6-{[(6AR,6BS,8AS,12AR,14BR)-4,4,6A,6B,11,11,14B-Heptamethyl-8A-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-YL]oxy}carbonyl)-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-tetradecahydropicen-3-YL]oxy}-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-YL]oxy}oxane-2-carboxylic acid
PubChem CID: 160238
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| Compound Synonyms | (2S,3S,4S,5R,6R)-6-{[(6AR,6BS,8AS,12AR,14BR)-4,4,6A,6B,11,11,14B-HEPTAMETHYL-8A-({[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}CARBONYL)-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-TETRADECAHYDROPICEN-3-YL]OXY}-3,4-DIHYDROXY-5-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}OXANE-2-CARBOXYLIC ACID |
|---|---|
| Topological Polar Surface Area | 312.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 67.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1880.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | (2S,3S,4S,5R,6R)-6-[[(6aR,6bS,8aS,12aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 2.7 |
| Molecular Formula | C48H76O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NFZYDZXHKFHPGA-BPQKMSRTSA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | -3.663 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.614 |
| Compound Name | (2S,3S,4S,5R,6R)-6-{[(6AR,6BS,8AS,12AR,14BR)-4,4,6A,6B,11,11,14B-Heptamethyl-8A-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-YL]oxy}carbonyl)-1,2,3,4A,5,6,7,8,9,10,12,12A,14,14A-tetradecahydropicen-3-YL]oxy}-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-YL]oxy}oxane-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 956.498 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 956.498 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 957.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 23.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.8403254000000056 |
| Inchi | InChI=1S/C48H76O19/c1-43(2)14-16-48(42(61)67-40-35(58)31(54)29(52)24(20-50)63-40)17-15-46(6)21(22(48)18-43)8-9-26-45(5)12-11-27(44(3,4)25(45)10-13-47(26,46)7)64-41-37(33(56)32(55)36(65-41)38(59)60)66-39-34(57)30(53)28(51)23(19-49)62-39/h8,22-37,39-41,49-58H,9-20H2,1-7H3,(H,59,60)/t22-,23-,24-,25?,26?,27?,28-,29-,30+,31+,32+,33+,34-,35-,36+,37-,39+,40+,41-,45+,46-,47-,48+/m1/s1 |
| Smiles | C[C@]12CCC(C(C1CC[C@@]3(C2CC=C4[C@]3(CC[C@@]5([C@@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achyranthes Bidentata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Achyranthes Fauriei (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Achyranthes Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Panax Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Panax Notoginseng (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Panax Quinquefolius (Plant) Rel Props:Source_db:cmaup_ingredients