3-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one
PubChem CID: 162851784
Connections displayed (default: 10).
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| Topological Polar Surface Area | 214.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 3-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.4 |
| Molecular Formula | C33H40O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TVBJKPLTBPGHDJ-JVMXUJABSA-N |
| Fcsp3 | 0.4848484848484848 |
| Logs | -3.567 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.579 |
| Compound Name | 3-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 660.242 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 660.242 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 660.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.787762693617024 |
| Inchi | InChI=1S/C33H40O14/c1-13(2)6-11-18-19(34)12-20(35)21-24(38)30(28(45-29(18)21)16-7-9-17(42-5)10-8-16)46-33-31(26(40)23(37)15(4)44-33)47-32-27(41)25(39)22(36)14(3)43-32/h6-10,12,14-15,22-23,25-27,31-37,39-41H,11H2,1-5H3/t14-,15-,22-,23-,25+,26+,27+,31+,32+,33+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H](O[C@@H]2OC3=C(OC4=C(C(=CC(=C4C3=O)O)O)CC=C(C)C)C5=CC=C(C=C5)OC)C)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Epimedium Wanshanense (Plant) Rel Props:Source_db:cmaup_ingredients