Cypellocarpa C
PubChem CID: 10625791
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| Compound Synonyms | cypellocarpin C, cypellocarpa C, 294856-66-9, [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-2-methyl-4-oxochromen-7-yl)oxyoxan-2-yl]methyl (4R)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate, Camaldulenside, ((2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-2-methyl-4-oxochromen-7-yl)oxyoxan-2-yl)methyl (4R)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate, CHEMBL247486, AKOS040762842, NCGC00385100-01![(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-2-methyl-4-oxochromen-7-yl)oxyoxan-2-yl]methyl (4R)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate |
|---|---|
| Topological Polar Surface Area | 172.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 927.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-2-methyl-4-oxochromen-7-yl)oxyoxan-2-yl]methyl (4R)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Molecular Formula | C26H32O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OUBDJJFZUQGQLU-ZHFYLPRNSA-N |
| Fcsp3 | 0.5384615384615384 |
| Logs | -3.801 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.352 |
| Compound Name | Cypellocarpa C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 520.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 520.194 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 520.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1643922000000027 |
| Inchi | InChI=1S/C26H32O11/c1-12-8-16(27)20-17(28)9-15(10-18(20)35-12)36-25-23(31)22(30)21(29)19(37-25)11-34-24(32)13-4-6-14(7-5-13)26(2,3)33/h4,8-10,14,19,21-23,25,28-31,33H,5-7,11H2,1-3H3/t14-,19+,21+,22-,23+,25+/m0/s1 |
| Smiles | CC1=CC(=O)C2=C(C=C(C=C2O1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC[C@@H](CC4)C(C)(C)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eucalyptus Maideni (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all