(2Z,4E)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-[(2S,3S,8R)-3-(4-hydroxy-3-methoxyphenyl)-6-methyl-8-(6-methylhept-5-en-2-yl)-2-bicyclo[2.2.2]oct-5-enyl]penta-2,4-dien-1-one
PubChem CID: 102230691
Connections displayed (default: 10).
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| Topological Polar Surface Area | 96.2 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2Z,4E)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-[(2S,3S,8R)-3-(4-hydroxy-3-methoxyphenyl)-6-methyl-8-(6-methylhept-5-en-2-yl)-2-bicyclo[2.2.2]oct-5-enyl]penta-2,4-dien-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 8.1 |
| Molecular Formula | C36H44O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VYQSPYUOLZWETA-YJJQOZCHSA-N |
| Fcsp3 | 0.4166666666666667 |
| Logs | -4.756 |
| Rotatable Bond Count | 11.0 |
| Logd | 4.924 |
| Compound Name | (2Z,4E)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-[(2S,3S,8R)-3-(4-hydroxy-3-methoxyphenyl)-6-methyl-8-(6-methylhept-5-en-2-yl)-2-bicyclo[2.2.2]oct-5-enyl]penta-2,4-dien-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 572.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 572.314 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 572.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -8.004628971428573 |
| Inchi | InChI=1S/C36H44O6/c1-21(2)8-7-9-22(3)27-20-28-23(4)16-29(27)35(25-12-15-31(39)34(18-25)42-6)36(28)32(40)19-26(37)13-10-24-11-14-30(38)33(17-24)41-5/h8,10-19,22,27-29,35-39H,7,9,20H2,1-6H3/b13-10+,26-19-/t22?,27-,28?,29?,35+,36-/m1/s1 |
| Smiles | CC1=CC2[C@H](CC1[C@@H]([C@H]2C3=CC(=C(C=C3)O)OC)C(=O)/C=C(/C=C/C4=CC(=C(C=C4)O)OC)\O)C(C)CCC=C(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Longa (Plant) Rel Props:Source_db:cmaup_ingredients