Quinovic acid glycoside 2
PubChem CID: 44593500
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| Compound Synonyms | Quinovic acid glycoside 2, UNII-P84Z2WDZ9J, P84Z2WDZ9J, 115569-78-3, URS-12-ENE-27,28-dioic acid, 3-((6-deoxy-3-o-beta-D-glucopyranosyl-beta-D-galactopyranosyl)oxy)-, (3beta)-, CHEMBL443179, Q27286355, URS-12-ENE-27,28-DIOIC ACID, 3-((6-DEOXY-3-O-.BETA.-D-GLUCOPYRANOSYL-.BETA.-D-GALACTOPYRANOSYL)OXY)-, (3.BETA.)- |
|---|---|
| Topological Polar Surface Area | 233.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1550.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | (1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 3.2 |
| Molecular Formula | C42H66O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BZXXSUZFEIFGEX-LCSOEGAZSA-N |
| Fcsp3 | 0.9047619047619048 |
| Logs | -3.146 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.056 |
| Compound Name | Quinovic acid glycoside 2 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 794.445 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 794.445 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 795.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.316551200000005 |
| Inchi | InChI=1S/C42H66O14/c1-19-10-15-41(36(49)50)16-17-42(37(51)52)22(27(41)20(19)2)8-9-25-39(6)13-12-26(38(4,5)24(39)11-14-40(25,42)7)55-35-32(48)33(28(44)21(3)53-35)56-34-31(47)30(46)29(45)23(18-43)54-34/h8,19-21,23-35,43-48H,9-18H2,1-7H3,(H,49,50)(H,51,52)/t19-,20+,21-,23-,24+,25-,26+,27+,28+,29-,30+,31-,32-,33+,34+,35+,39+,40-,41+,42-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)C)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C)C)[C@@H]2[C@H]1C)C(=O)O)C(=O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Guettarda Platypoda (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Uncaria Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all