(1E,4Z,6E)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-[4-hydroxy-3-methoxy-5-(2,2,6-trimethyl-1-oxaspiro[2.5]oct-5-en-4-yl)phenyl]hepta-1,4,6-trien-3-one
PubChem CID: 102230697
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| Topological Polar Surface Area | 109.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 979.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (1E,4Z,6E)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-[4-hydroxy-3-methoxy-5-(2,2,6-trimethyl-1-oxaspiro[2.5]oct-5-en-4-yl)phenyl]hepta-1,4,6-trien-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.3 |
| Molecular Formula | C31H34O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FQRRFKWZJHZRLE-SZSPGXSKSA-N |
| Fcsp3 | 0.3225806451612903 |
| Logs | -4.971 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.537 |
| Compound Name | (1E,4Z,6E)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-7-[4-hydroxy-3-methoxy-5-(2,2,6-trimethyl-1-oxaspiro[2.5]oct-5-en-4-yl)phenyl]hepta-1,4,6-trien-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 518.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 518.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 518.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -6.0937414105263175 |
| Inchi | InChI=1S/C31H34O7/c1-19-12-13-31(30(2,3)38-31)25(14-19)24-15-21(17-28(37-5)29(24)35)7-10-23(33)18-22(32)9-6-20-8-11-26(34)27(16-20)36-4/h6-11,14-18,25,33-35H,12-13H2,1-5H3/b9-6+,10-7+,23-18- |
| Smiles | CC1=CC(C2(CC1)C(O2)(C)C)C3=C(C(=CC(=C3)/C=C/C(=C/C(=O)/C=C/C4=CC(=C(C=C4)O)OC)/O)OC)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Longa (Plant) Rel Props:Source_db:cmaup_ingredients