Camellioside B
PubChem CID: 21633817
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| Compound Synonyms | Camellioside B, CHEMBL2087221, LMZLCIKMDCPHLL-QWSKOPIRSA-, DTXSID601099032, 378244-83-8, (3I(2))-17-Hydroxy-16-oxo-28-norolean-12-en-3-yl O-I(2)-D-glucopyranosyl-(1a2)-O-I(2)-D-galactopyranosyl-(1a3)-O-[4-O-acetyl-I(2)-D-galactopyranosyl-(1a2)]-I(2)-D-glucopyranosiduronic acid, InChI=1/C55H86O25/c1-22(59)72-40-27(21-58)75-47(38(67)36(40)65)80-44-41(77-48-43(35(64)33(62)26(20-57)74-48)79-46-37(66)34(63)32(61)25(19-56)73-46)39(68)42(45(69)70)78-49(44)76-31-12-13-52(6)28(51(31,4)5)11-14-53(7)29(52)10-9-23-24-17-50(2,3)15-16-55(24,7 |
|---|---|
| Topological Polar Surface Area | 397.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 80.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2300.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 28.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-8a-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8-oxo-2,3,4a,5,6,7,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2S,3R,4R,5R,6R)-5-acetyloxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -0.3 |
| Molecular Formula | C55H86O25 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LMZLCIKMDCPHLL-QWSKOPIRSA-N |
| Fcsp3 | 0.9090909090909092 |
| Logs | -2.623 |
| Rotatable Bond Count | 14.0 |
| Logd | 1.079 |
| Compound Name | Camellioside B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1146.55 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1146.55 |
| Hydrogen Bond Acceptor Count | 25.0 |
| Molecular Weight | 1147.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 28.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.8463616000000025 |
| Inchi | InChI=1S/C55H86O25/c1-22(59)72-40-27(21-58)75-47(38(67)36(40)65)80-44-41(77-48-43(35(64)33(62)26(20-57)74-48)79-46-37(66)34(63)32(61)25(19-56)73-46)39(68)42(45(69)70)78-49(44)76-31-12-13-52(6)28(51(31,4)5)11-14-53(7)29(52)10-9-23-24-17-50(2,3)15-16-55(24,71)30(60)18-54(23,53)8/h9,24-29,31-44,46-49,56-58,61-68,71H,10-21H2,1-8H3,(H,69,70)/t24-,25+,26+,27+,28-,29+,31-,32+,33-,34-,35-,36+,37+,38+,39-,40-,41-,42-,43+,44+,46-,47-,48-,49+,52-,53+,54+,55+/m0/s1 |
| Smiles | CC(=O)O[C@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(CC(=O)[C@@]7([C@H]6CC(CC7)(C)C)O)C)C)C)C(=O)O)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)CO |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all