(3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S)-5-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methoxy]pentanoic acid
PubChem CID: 162943179
Connections displayed (default: 10).
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| Topological Polar Surface Area | 219.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S)-5-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methoxy]pentanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C30H36O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SMLRKPPCBXFZQW-JNMJVINGSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.442 |
| Rotatable Bond Count | 11.0 |
| Logd | 0.569 |
| Compound Name | (3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S)-5-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methoxy]pentanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 620.211 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 620.211 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 620.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.579362981818186 |
| Inchi | InChI=1S/C30H36O14/c1-13-23(35)22-17(31)9-18(15-5-7-16(40-4)8-6-15)42-28(22)14(2)27(13)44-29-26(38)25(37)24(36)19(43-29)12-41-21(34)11-30(3,39)10-20(32)33/h5-8,18-19,24-26,29,35-39H,9-12H2,1-4H3,(H,32,33)/t18-,19+,24+,25-,26+,29-,30-/m0/s1 |
| Smiles | CC1=C(C2=C(C(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C[C@](C)(CC(=O)O)O)O)O)O)C)O[C@@H](CC2=O)C4=CC=C(C=C4)OC)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Livingstonei (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Onosma Hispida (Plant) Rel Props:Source_db:cmaup_ingredients