(2R,3R,4S,5S,6R)-6-[[(3S,4aS,6aR,6bS,8aR,12aR,14aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3S,4R,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,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
PubChem CID: 162929652
Connections displayed (default: 10).
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| 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 | 23.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-6-[[(3S,4aS,6aR,6bS,8aR,12aR,14aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3S,4R,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,3S,4R,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-VXFMISCMSA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | -3.608 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.565 |
| Compound Name | (2R,3R,4S,5S,6R)-6-[[(3S,4aS,6aR,6bS,8aR,12aR,14aS,14bS)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3S,4R,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,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-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@@]12CC[C@@H](C([C@H]1CC[C@@]3([C@H]2CC=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 Alstonia Muelleriana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Artemisia Cina (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Coreopsis Nodosa (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Dacrydium Cupressinum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Glycine Tomentella (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Haematococcus Lacustris (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Nicotiana Undulata (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Panax Schinseng (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Passiflora Incarnata (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Senecio Paludaffinis (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Trigonella Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Tripolium Pannonicum (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Uvaria Calamistrata (Plant) Rel Props:Source_db:cmaup_ingredients