(3S)-5-[(R)-carboxy-[3-hydroxy-2,5-bis(3-methylbut-2-enyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
PubChem CID: 162905996
Connections displayed (default: 10).
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| Topological Polar Surface Area | 241.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3S)-5-[(R)-carboxy-[3-hydroxy-2,5-bis(3-methylbut-2-enyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Molecular Formula | C30H42O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LVUKQFJJYJVNPJ-NUHPOTNSSA-N |
| Fcsp3 | 0.5666666666666667 |
| Logs | -2.833 |
| Rotatable Bond Count | 15.0 |
| Logd | 0.297 |
| Compound Name | (3S)-5-[(R)-carboxy-[3-hydroxy-2,5-bis(3-methylbut-2-enyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 626.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 626.257 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 626.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.932351490909092 |
| Inchi | InChI=1S/C30H42O14/c1-14(2)6-8-16-10-18(27(28(39)40)43-21(34)12-30(5,41)11-20(32)33)17(9-7-15(3)4)22(35)26(16)44-29-25(38)24(37)23(36)19(13-31)42-29/h6-7,10,19,23-25,27,29,31,35-38,41H,8-9,11-13H2,1-5H3,(H,32,33)(H,39,40)/t19-,23-,24+,25-,27-,29+,30+/m1/s1 |
| Smiles | CC(=CCC1=CC(=C(C(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)CC=C(C)C)[C@H](C(=O)O)OC(=O)C[C@](C)(CC(=O)O)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anemone Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Chrysosplenium Americanum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Eritrichium Sericeum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Olea Europaea (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Phlogacanthus Tubiflorus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Sabia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Woodsia Manchuriensis (Plant) Rel Props:Source_db:cmaup_ingredients