17,3-(Epoxymethano)-1,17:2,6-dimethano-17H-naphtho(1,2-f)furo(3,4-b:2,3-c')bisoxocin-4,8,11,21(1H,8aH,10bH)-tetrone, 2,3,6,6a,9,10,10a,15,16,16a-decahydro-8a,15-dihydroxy-2,6a,10b-trimethyl-, (1S,2S,3S,6R,6aS,8aS,10aS,10bS,16aR,17R,18aR)-
PubChem CID: 42620981
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| Compound Synonyms | Physalin G, 77448-59-0, 5,15-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]nonacosa-11,13-diene-4,10,22,29-tetrone, 17,3-(Epoxymethano)-1,17:2,6-dimethano-17H-naphtho(1,2-f)furo(3,4-b:2,3-c')bisoxocin-4,8,11,21(1H,8aH,10bH)-tetrone, 2,3,6,6a,9,10,10a,15,16,16a-decahydro-8a,15-dihydroxy-2,6a,10b-trimethyl-, (1S,2S,3S,6R,6aS,8aS,10aS,10bS,16aR,17R,18aR)-, 17,3-(Epoxymethano)-1,17:2,6-dimethano-17H-naphtho[1,2-f]furo[3,4-b:2,3-c']bisoxocin-4,8,11,21(1H,8aH,10bH)-tetrone, 2,3,6,6a,9,10,10a,15,16,16a-decahydro-8a,15-dihydroxy-2,6a,10b-trimethyl-, (1S,2S,3S,6R,6aS,8aS,10aS,10bS,16aR,17R,18aR)-, DTXSID001098036, BDA04538, 17,3-(Epoxymethano)-1,17:2,6-dimethano-17H-naphtho[1,2-f]furo[3,4-b:2,3-ca(2)]bisoxocin-4,8,11,21(1H,8aH,10bH)-tetrone, 2,3,6,6a,9,10,10a,15,16,16a-decahydro-8a,15-dihydroxy-2,6a,10b-trimethyl-, (1S,2S,3S,6R,6aS,8aS,10aS,10bS,16aR,17R,18aR)- |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 38.0 |
| Description | Constituent of the famine food Physalis angulata (cutleaf ground cherry). Physalin G is found in herbs and spices and fruits. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1330.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,15-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]nonacosa-11,13-diene-4,10,22,29-tetrone |
| Prediction Hob | 0.0 |
| Class | Steroids and steroid derivatives |
| Xlogp | -0.2 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Physalins and derivatives |
| Molecular Formula | C28H30O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CGVBSJOSWAZUIF-UHFFFAOYSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -4.279 |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Logd | 2.04 |
| Synonyms | Physalin g |
| Compound Name | 17,3-(Epoxymethano)-1,17:2,6-dimethano-17H-naphtho(1,2-f)furo(3,4-b:2,3-c')bisoxocin-4,8,11,21(1H,8aH,10bH)-tetrone, 2,3,6,6a,9,10,10a,15,16,16a-decahydro-8a,15-dihydroxy-2,6a,10b-trimethyl-, (1S,2S,3S,6R,6aS,8aS,10aS,10bS,16aR,17R,18aR)- |
| Kingdom | Organic compounds |
| 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 | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Esol | -2.953335600000002 |
| Inchi | InChI=1S/C28H30O10/c1-23-10-18-25(3)28-19(23)20(31)27(38-28,35-11-15(23)21(32)36-18)14-9-16(29)13-5-4-6-17(30)24(13,2)12(14)7-8-26(28,34)22(33)37-25/h4-6,12,14-16,18-19,29,34H,7-11H2,1-3H3 |
| Smiles | CC12CC3C4(C56C1C(=O)C(O5)(C7CC(C8=CC=CC(=O)C8(C7CCC6(C(=O)O4)O)C)O)OCC2C(=O)O3)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Physalins and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Physalis Alkekengi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all