calyxin J
PubChem CID: 42608060
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| Compound Synonyms | calyxin J, LMPK12140544 |
|---|---|
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (12R,14S,16S)-4,12,14-tris(4-hydroxyphenyl)-16-[2-(4-hydroxyphenyl)ethyl]-8-methoxy-3,11,15-trioxatetracyclo[8.8.0.02,7.013,18]octadeca-1,7,9-trien-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.9 |
| Molecular Formula | C42H38O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VIDHFKRYBXNWLN-YYDCKXNUSA-N |
| Fcsp3 | 0.2619047619047619 |
| Logs | -4.479 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.476 |
| Compound Name | calyxin J |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 686.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 686.252 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 686.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.43708751764706 |
| Inchi | InChI=1S/C42H38O9/c1-48-35-22-36-37(42-39(35)33(47)21-34(50-42)24-5-13-28(44)14-6-24)32-20-31(19-4-23-2-11-27(43)12-3-23)49-40(25-7-15-29(45)16-8-25)38(32)41(51-36)26-9-17-30(46)18-10-26/h2-3,5-18,22,31-32,34,38,40-41,43-46H,4,19-21H2,1H3/t31-,32?,34?,38?,40+,41-/m0/s1 |
| Smiles | COC1=C2C(=O)CC(OC2=C3C4C[C@@H](O[C@@H](C4[C@@H](OC3=C1)C5=CC=C(C=C5)O)C6=CC=C(C=C6)O)CCC7=CC=C(C=C7)O)C8=CC=C(C=C8)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Blepharocalyx (Plant) Rel Props:Source_db:cmaup_ingredients