5alpha,6beta-dihydroxy-5,6-dihydrophysalin B
PubChem CID: 72551426
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| Compound Synonyms | PHYSALIN D, 54980-22-2, SCHEMBL15853689, CHEBI:69018, FS-8062, NS00093772, 5alpha,6beta-dihydroxy-5,6-dihydrophysalin B, Q27137362 |
|---|---|
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1330.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (1R,2S,5S,8S,9R,14R,15R,17R,18R,21S,24R,26S,27S)-5,14,15-trihydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacos-11-ene-4,10,22,29-tetrone |
| Prediction Hob | 0.0 |
| Xlogp | -0.8 |
| Molecular Formula | C28H32O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DUGJJSWZRHBJJK-IFSNGKJOSA-N |
| Fcsp3 | 0.7857142857142857 |
| Logs | -4.271 |
| Rotatable Bond Count | 0.0 |
| Logd | -0.243 |
| Compound Name | 5alpha,6beta-dihydroxy-5,6-dihydrophysalin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 544.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 544.194 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 544.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.680728600000002 |
| Inchi | InChI=1S/C28H32O11/c1-22-10-17-24(3)28-18(22)19(31)27(39-28,36-11-14(22)20(32)37-17)13-9-16(30)25(34)7-4-5-15(29)23(25,2)12(13)6-8-26(28,35)21(33)38-24/h4-5,12-14,16-18,30,34-35H,6-11H2,1-3H3/t12-,13+,14-,16+,17+,18-,22+,23-,24-,25-,26+,27+,28-/m0/s1 |
| Smiles | C[C@]12C[C@@H]3[C@]4([C@]56[C@H]1C(=O)[C@](O5)([C@@H]7C[C@H]([C@]8(CC=CC(=O)[C@@]8([C@H]7CC[C@]6(C(=O)O4)O)C)O)O)OC[C@H]2C(=O)O3)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Physalis Angulata (Plant) Rel Props:Source_db:cmaup_ingredients