Physalin J
PubChem CID: 44426449
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| Compound Synonyms | physalin J, (1S,2R,4S,6R,11R,12S,15S,18S,19R,21S,23R,26S)-15-hydroxy-11,18,21-trimethyl-5,17,24,28,29-pentaoxanonacyclo(17.9.1.11,20.02,12.04,6.06,11.015,19.018,23.021,26)triacont-8-ene-10,16,25,30-tetrone, (1S,2R,4S,6R,11R,12S,15S,18S,19R,21S,23R,26S)-15-hydroxy-11,18,21-trimethyl-5,17,24,28,29-pentaoxanonacyclo[17.9.1.11,20.02,12.04,6.06,11.015,19.018,23.021,26]triacont-8-ene-10,16,25,30-tetrone, CHEMBL387781, 57517-46-1, BDBM50437347 |
|---|---|
| Topological Polar Surface Area | 138.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1340.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,2R,4S,6R,11R,12S,15S,18S,19R,21S,23R,26S)-15-hydroxy-11,18,21-trimethyl-5,17,24,28,29-pentaoxanonacyclo[17.9.1.11,20.02,12.04,6.06,11.015,19.018,23.021,26]triacont-8-ene-10,16,25,30-tetrone |
| Prediction Hob | 0.0 |
| Xlogp | 0.1 |
| Molecular Formula | C28H30O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VSLWNSSUMFSGFF-LRODIAEASA-N |
| Fcsp3 | 0.7857142857142857 |
| Logs | -4.743 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.996 |
| Compound Name | Physalin J |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 526.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 526.184 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 526.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.199035600000002 |
| Inchi | InChI=1S/C28H30O10/c1-22-10-17-24(3)28-18(22)19(30)27(38-28,34-11-14(22)20(31)35-17)13-9-16-26(36-16)7-4-5-15(29)23(26,2)12(13)6-8-25(28,33)21(32)37-24/h4-5,12-14,16-18,33H,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@]56C1C(=O)[C@@](O5)([C@@H]7C[C@H]8[C@@]9(O8)CC=CC(=O)[C@@]9([C@H]7CC[C@]6(C(=O)O4)O)C)OC[C@H]2C(=O)O3)C |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Physalis Alkekengi (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Physalis Angulata (Plant) Rel Props:Source_db:cmaup_ingredients