Chamaeliroside A
PubChem CID: 70695377
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| Compound Synonyms | Chamaeliroside A, (2R,3R,4S,5S,6R)-2-(((2R,3S,4S,5R,6R)-6-(((3S,5S,6R,8R,9S,10R,13S,14S,16S,17R)-17-((2R,4R,5S)-4,5-dihydroxy-6-methylheptan-2-yl)-6,16-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta(a)phenanthren-3-yl)oxy)-3,4,5-trihydroxyoxan-2-yl)methoxy)-6-(hydroxymethyl)oxane-3,4,5-triol, (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(3S,5S,6R,8R,9S,10R,13S,14S,16S,17R)-17-[(2R,4R,5S)-4,5-dihydroxy-6-methylheptan-2-yl]-6,16-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol, CHEMBL2088127 |
|---|---|
| Topological Polar Surface Area | 259.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1240.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 23.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(3S,5S,6R,8R,9S,10R,13S,14S,16S,17R)-17-[(2R,4R,5S)-4,5-dihydroxy-6-methylheptan-2-yl]-6,16-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.4 |
| Molecular Formula | C39H68O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JZMDKEBMPGTZOH-PRNNDJEASA-N |
| Fcsp3 | 1.0 |
| Logs | -2.674 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.467 |
| Compound Name | Chamaeliroside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 776.456 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 776.456 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 776.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 23.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.202039600000007 |
| Inchi | InChI=1S/C39H68O15/c1-16(2)29(44)25(43)10-17(3)28-24(42)13-21-19-12-23(41)22-11-18(6-8-38(22,4)20(19)7-9-39(21,28)5)52-37-35(50)33(48)31(46)27(54-37)15-51-36-34(49)32(47)30(45)26(14-40)53-36/h16-37,40-50H,6-15H2,1-5H3/t17-,18+,19-,20+,21+,22-,23-,24+,25-,26-,27-,28+,29+,30-,31-,32+,33+,34-,35-,36-,37-,38-,39+/m1/s1 |
| Smiles | C[C@H](C[C@H]([C@H](C(C)C)O)O)[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@H]4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)C)O)C)O |
| Nring | 6.0 |
| 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