Chamaeliroside B
PubChem CID: 70684845
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| Compound Synonyms | Chamaeliroside B, CHEMBL2088128 |
|---|---|
| Topological Polar Surface Area | 318.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 64.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1530.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 28.0 |
| Iupac Name | (2S,3R,4S,5R,6R)-2-[(3S,4R,6R)-6-[(3S,5S,6R,8R,9S,10R,13S,14S,16S,17R)-6,16-dihydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-hydroxy-2-methylheptan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -0.7 |
| Molecular Formula | C45H78O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JSIAZKJRGUBWPC-RRGAOSSJSA-N |
| Fcsp3 | 1.0 |
| Logs | -2.608 |
| Rotatable Bond Count | 13.0 |
| Logd | 2.101 |
| Compound Name | Chamaeliroside B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 922.514 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 922.514 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 923.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 28.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.289420000000007 |
| Inchi | InChI=1S/C45H78O19/c1-17(2)40(64-42-38(57)34(53)31(50)19(4)60-42)27(49)11-18(3)30-26(48)14-23-21-13-25(47)24-12-20(7-9-44(24,5)22(21)8-10-45(23,30)6)61-43-39(58)36(55)33(52)29(63-43)16-59-41-37(56)35(54)32(51)28(15-46)62-41/h17-43,46-58H,7-16H2,1-6H3/t18-,19-,20+,21-,22+,23+,24-,25-,26+,27-,28-,29-,30+,31+,32-,33-,34+,35+,36+,37-,38-,39-,40+,41-,42+,43-,44-,45+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](C[C@@H](C)[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@H]([C@@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)O)C)O)O)C(C)C)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Abies Spectabilis (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Homalanthus Acuminatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Perilla Ocymoides (Plant) Rel Props:Source_db:npass_chem_all