(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-4-[(E)-2-methyl-6-(4-methylidenecyclohex-2-en-1-yl)hept-3-en-2-yl]hepta-1,6-diene-3,5-dione
PubChem CID: 102230693
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| Topological Polar Surface Area | 93.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 985.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-4-[(E)-2-methyl-6-(4-methylidenecyclohex-2-en-1-yl)hept-3-en-2-yl]hepta-1,6-diene-3,5-dione |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 8.0 |
| Is Pains | False |
| Molecular Formula | C36H42O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GNGGJOWVRLYAHC-XXWCRPJRSA-N |
| Fcsp3 | 0.3333333333333333 |
| Rotatable Bond Count | 13.0 |
| Compound Name | (1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-4-[(E)-2-methyl-6-(4-methylidenecyclohex-2-en-1-yl)hept-3-en-2-yl]hepta-1,6-diene-3,5-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 570.298 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 570.298 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 570.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -7.7845297714285735 |
| Inchi | InChI=1S/C36H42O6/c1-24-9-15-28(16-10-24)25(2)8-7-21-36(3,4)35(31(39)19-13-26-11-17-29(37)33(22-26)41-5)32(40)20-14-27-12-18-30(38)34(23-27)42-6/h7,9,11-15,17-23,25,28,35,37-38H,1,8,10,16H2,2-6H3/b19-13+,20-14+,21-7+ |
| Smiles | CC(C1C=CC(=C)CC1)C/C=C/C(C(C(=O)/C=C/C2=CC(=C(C=C2)O)OC)C(=O)/C=C/C3=CC(=C(C=C3)O)OC)(C)C |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Longa (Plant) Rel Props:Source_db:cmaup_ingredients