6-[5-hydroxy-2-[4-[(1E,6E)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-3-oxohepta-1,4,6-trienyl]phenoxy]-4-methylcyclohex-3-en-1-yl]-2-methylhept-2-en-4-one
PubChem CID: 102230695
Connections displayed (default: 10).
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| Topological Polar Surface Area | 113.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-[5-hydroxy-2-[4-[(1E,6E)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-3-oxohepta-1,4,6-trienyl]phenoxy]-4-methylcyclohex-3-en-1-yl]-2-methylhept-2-en-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.4 |
| Molecular Formula | C35H40O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YIZNZTLTBSCTAM-KYPDWISVSA-N |
| Fcsp3 | 0.3142857142857143 |
| Logs | -4.857 |
| Rotatable Bond Count | 12.0 |
| Logd | 3.624 |
| Compound Name | 6-[5-hydroxy-2-[4-[(1E,6E)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-3-oxohepta-1,4,6-trienyl]phenoxy]-4-methylcyclohex-3-en-1-yl]-2-methylhept-2-en-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 572.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 572.277 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 572.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -6.823256171428572 |
| Inchi | InChI=1S/C35H40O7/c1-22(2)16-29(38)17-23(3)31-21-33(40)24(4)18-34(31)42-30-13-8-25(9-14-30)6-11-27(36)20-28(37)12-7-26-10-15-32(39)35(19-26)41-5/h6-16,18-20,23,31,33-34,37,39-40H,17,21H2,1-5H3/b11-6+,12-7+,28-20? |
| Smiles | CC1=CC(C(CC1O)C(C)CC(=O)C=C(C)C)OC2=CC=C(C=C2)/C=C/C(=O)C=C(/C=C/C3=CC(=C(C=C3)O)OC)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Longa (Plant) Rel Props:Source_db:cmaup_ingredients