[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-7-yl]oxyoxan-3-yl] acetate
PubChem CID: 101396841
Connections displayed (default: 10).
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| Topological Polar Surface Area | 220.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1240.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-7-yl]oxyoxan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Molecular Formula | C35H42O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XJZJMIAIABVNFV-OBTUXVMGSA-N |
| Fcsp3 | 0.4857142857142857 |
| Logs | -4.388 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.66 |
| Compound Name | [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-7-yl]oxyoxan-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 702.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 702.252 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 702.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.627377200000002 |
| Inchi | InChI=1S/C35H42O15/c1-15(2)6-11-20-22(47-35-33(46-17(4)37)28(42)26(40)23(14-36)48-35)13-12-21-25(39)32(50-34-29(43)27(41)24(38)16(3)45-34)30(49-31(20)21)18-7-9-19(44-5)10-8-18/h6-10,12-13,16,23-24,26-29,33-36,38,40-43H,11,14H2,1-5H3/t16-,23+,24-,26+,27+,28-,29+,33+,34-,35+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C2=O)C=CC(=C3CC=C(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)OC(=O)C)C5=CC=C(C=C5)OC)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Epimedium Brevicornu (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Epimedium Grandiflorum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Epimedium Koreanum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Epimedium Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Epimedium Sagittatum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Epimedium Sempervirens (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Epimedium Wushanense (Plant) Rel Props:Source_db:cmaup_ingredients