Quinovic acid glycoside 1
PubChem CID: 44593498
Connections displayed (default: 10).
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| Compound Synonyms | Quinovic acid glycoside 1, 65XM929TPW, UNII-65XM929TPW, 115598-76-0, 3beta-(3-O-(beta-D-Glucopyranosyl)-beta-D-fucopyranosyloxy)urs-12-ene-27,28-dioic acid 27-(beta-D-glucopyranosyl) ester, URS-12-ene-27,28-dioic acid, 3-((6-deoxy-3-o-beta-D-glucopyranosyl-beta-D-galactopyranosyl)oxy)-, 27-beta-D-glucopyranosyl ester, (3beta)-, (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-6A-((2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL)OXYCARBONYL-2,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-TETRADECAHYDRO-1H-PICENE-4A-CARBOXYLIC ACID, CHEMBL493933, URS-12-ENE-27,28-DIOIC ACID, 3-((6-DEOXY-3-O-.BETA.-D-GLUCOPYRANOSYL-.BETA.-D-GALACTOPYRANOSYL)OXY)-, 27-.BETA.-D-GLUCOPYRANOSYL ESTER, (3.BETA.)- |
|---|---|
| Topological Polar Surface Area | 312.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 67.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1870.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 25.0 |
| 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-6a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Molecular Formula | C48H76O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NBWKXBHUWZKQKG-NCYGRLIXSA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | -2.919 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.998 |
| Compound Name | Quinovic acid glycoside 1 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 956.498 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 956.498 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 957.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 25.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.989825400000005 |
| Inchi | InChI=1S/C48H76O19/c1-20-10-15-47(42(59)60)16-17-48(43(61)67-40-36(57)34(55)32(53)25(19-50)64-40)23(29(47)21(20)2)8-9-27-45(6)13-12-28(44(4,5)26(45)11-14-46(27,48)7)65-41-37(58)38(30(51)22(3)62-41)66-39-35(56)33(54)31(52)24(18-49)63-39/h8,20-22,24-41,49-58H,9-19H2,1-7H3,(H,59,60)/t20-,21+,22-,24-,25-,26+,27-,28+,29+,30+,31-,32-,33+,34+,35-,36-,37-,38+,39+,40+,41+,45+,46-,47+,48-/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@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C(=O)O |
| Nring | 8.0 |
| 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