Harrisonin
PubChem CID: 5281308
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| Compound Synonyms | Harrisonin, CHEBI:5627, 62026-30-6, C08766, methyl (Z)-3-[(1R,2R,4S,7S,8S,11R,12R,13R,17S)-7-(furan-3-yl)-13,17-dihydroxy-1,8,12,15,15-pentamethyl-5,14-dioxo-3,6,16-trioxapentacyclo[9.6.0.02,4.02,8.013,17]heptadecan-12-yl]prop-2-enoate, CHEMBL2398516, DTXSID901098352, Q27106831, Methyl (2Z)-3-[(3S,3aS,5aR,6R,6aR,9aS,9bR,9cR,10aS)-3-(3-furanyl)dodecahydro-6a,9a-dihydroxy-3a,6,8,8,9b-pentamethyl-1,7-dioxo-3H-furo[3a(2),2a(2):4,5]cyclopent[1,2-f]oxireno[d]-2-benzopyran-6-yl]-2-propenoate |
|---|---|
| Topological Polar Surface Area | 145.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl (Z)-3-[(1R,2R,4S,7S,8S,11R,12R,13R,17S)-7-(furan-3-yl)-13,17-dihydroxy-1,8,12,15,15-pentamethyl-5,14-dioxo-3,6,16-trioxapentacyclo[9.6.0.02,4.02,8.013,17]heptadecan-12-yl]prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.6 |
| Molecular Formula | C27H32O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DYNIRWNERRSOEV-HPGFDZHLSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.685 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.217 |
| Compound Name | Harrisonin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 516.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 516.2 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 516.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.8739666000000015 |
| Inchi | InChI=1S/C27H32O10/c1-21(2)20(30)25(31)22(3,11-8-16(28)33-6)15-7-10-23(4)17(14-9-12-34-13-14)35-19(29)18-26(23,36-18)24(15,5)27(25,32)37-21/h8-9,11-13,15,17-18,31-32H,7,10H2,1-6H3/b11-8-/t15-,17+,18-,22-,23+,24-,25+,26-,27+/m1/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@@]([C@]4(C(=O)C(O[C@]4([C@]3([C@@]15[C@H](O5)C(=O)O[C@H]2C6=COC=C6)C)O)(C)C)O)(C)/C=C\C(=O)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Harrisonia Perforata (Plant) Rel Props:Source_db:cmaup_ingredients