Nomilin glucoside
PubChem CID: 3083017
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| Compound Synonyms | Nomilin glucoside, CCRIS 6987, 123564-62-5, Nomilin 17-O-beta-D-glucopyranoside, (1R,3'R,5aR,7aR,9S,11aR,11bR)-1-acetoxy-9-(furan-3-yl(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)-5,5,7a,9,11b-pentamethyl-3,7-dioxododecahydro-5H-spiro[naphtho[2,1-c]oxepine-8,2'-oxirane]-3'-carboxylic acid, Limonoic acid, 1-(acetyloxy)-1,4-deepoxy-19-deoxy-O17-beta-D-glucopyranosyl-4-hydroxy-, epsilon-lactone, Spiro(naphth(2,1-c)oxepin-8(5H),2'-oxirane)-3'-carboxylic acid, 1-(acetyloxy)-9-((S)-3-furanyl(beta-D-glucopyranosyloxy)methyl)dodecahydro-5,5,7a,9,11b-pentamethyl-3,7-dioxo-, (1R,2'R,3R,5aR,7aR,9S,11aR,11bR)-, Spiro(naphth(2,1-c)oxepin-8(5H),2'-oxirane)-3'-carboxylic acid, 1-(acetyloxy)-9-((S)-3-furanyl(beta-D-glucopyranosyloxy)methyl)dodecahydro-5,5,7a,9,11b-pentamethyl-3,7-dioxo-, (1R,3'R,5aR,7aR,8R,9S,11aR,11bR)-, (1R,2'R,5aR,7aR,9S,11aR,11bR)-1-acetyloxy-9-[furan-3-yl-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,5,7a,9,11b-pentamethyl-3,7-dioxospiro[2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,3'-oxirane]-2'-carboxylic acid, DTXSID40924539, (1R,2'R,5aR,7aR,9S,11aR,11bR)-1-acetyloxy-9-(furan-3-yl-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)-5,5,7a,9,11b-pentamethyl-3,7-dioxospiro(2,5a,6,10,11,11a-hexahydro-1H-naphtho(2,1-c)oxepine-8,3'-oxirane)-2'-carboxylic acid, 1-(Acetyloxy)-9-[(furan-3-yl)(hexopyranosyloxy)methyl]-5,5,7a,9,11b-pentamethyl-3,7-dioxododecahydro-5H-spiro[naphtho[2,1-c]oxepine-8,2'-oxirane]-3'-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 232.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1370.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1R,2'R,5aR,7aR,9S,11aR,11bR)-1-acetyloxy-9-[furan-3-yl-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,5,7a,9,11b-pentamethyl-3,7-dioxospiro[2,5a,6,10,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,3'-oxirane]-2'-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.2 |
| Molecular Formula | C34H46O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GIVMXHQLQAIYEX-OJVPXVCRSA-N |
| Fcsp3 | 0.7647058823529411 |
| Logs | -3.049 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.444 |
| Compound Name | Nomilin glucoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 694.284 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 694.284 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 694.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.814517604081635 |
| Inchi | InChI=1S/C34H46O15/c1-15(36)45-21-12-22(38)48-30(2,3)19-11-20(37)33(6)18(32(19,21)5)7-9-31(4,34(33)27(49-34)28(42)43)26(16-8-10-44-14-16)47-29-25(41)24(40)23(39)17(13-35)46-29/h8,10,14,17-19,21,23-27,29,35,39-41H,7,9,11-13H2,1-6H3,(H,42,43)/t17-,18-,19+,21-,23-,24+,25-,26?,27+,29+,31+,32-,33+,34?/m1/s1 |
| Smiles | CC(=O)O[C@@H]1CC(=O)OC([C@H]2[C@]1([C@H]3CC[C@@](C4([C@@]3(C(=O)C2)C)[C@@H](O4)C(=O)O)(C)C(C5=COC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)(C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Maxima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all