Physalin Y
PubChem CID: 44577483
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| Compound Synonyms | PHYSALIN Y, (1R,2S,5R,8S,9R,12S,17R,18R,21S,24R,26S,27S)-5,12-dihydroxy-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-14-ene-4,10,22,29-tetrone, (1R,2S,5R,8S,9R,12S,17R,18R,21S,24R,26S,27S)-5,12-dihydroxy-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-14-ene-4,10,22,29-tetrone, CHEMBL503428, 1012064-28-6 |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1290.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1R,2S,5R,8S,9R,12S,17R,18R,21S,24R,26S,27S)-5,12-dihydroxy-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-14-ene-4,10,22,29-tetrone |
| Prediction Hob | 0.0 |
| Xlogp | -0.4 |
| Molecular Formula | C28H32O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AMFDIHDGEZLBRP-INTHQURXSA-N |
| Fcsp3 | 0.7857142857142857 |
| Logs | -4.691 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.323 |
| Compound Name | Physalin Y |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 528.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 528.2 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 528.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.883934800000002 |
| Inchi | InChI=1S/C28H32O10/c1-23-10-18-25(3)28-19(23)20(31)27(38-28,35-11-16(23)21(32)36-18)15-5-4-12-8-13(29)9-17(30)24(12,2)14(15)6-7-26(28,34)22(33)37-25/h4,13-16,18-19,29,34H,5-11H2,1-3H3/t13-,14-,15+,16-,18+,19-,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]7CC=C8C[C@@H](CC(=O)[C@@]8([C@H]7CC[C@@]6(C(=O)O4)O)C)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 Alkekengi (Plant) Rel Props:Source_db:cmaup_ingredients