Bisabolocurcumin Ether
PubChem CID: 71463189
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| Compound Synonyms | Bisabolocurcumin Ether, (6S)-6-((1R,2R,5S)-5-hydroxy-2-(4-((1E,3Z,6E)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-5-oxohepta-1,3,6-trienyl)-2-methoxyphenoxy)-4-methylcyclohex-3-en-1-yl)-2-methylhept-2-en-4-one, (6S)-6-[(1R,2R,5S)-5-hydroxy-2-[4-[(1E,3Z,6E)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]-4-methylcyclohex-3-en-1-yl]-2-methylhept-2-en-4-one, CHEMBL2207406 |
|---|---|
| Topological Polar Surface Area | 123.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1110.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (6S)-6-[(1R,2R,5S)-5-hydroxy-2-[4-[(1E,3Z,6E)-3-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]-4-methylcyclohex-3-en-1-yl]-2-methylhept-2-en-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.3 |
| Molecular Formula | C36H42O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HTVBTQQABFDJOC-GJBMVETDSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -5.264 |
| Rotatable Bond Count | 13.0 |
| Logd | 3.988 |
| Compound Name | Bisabolocurcumin Ether |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 602.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 602.288 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 602.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -6.921206981818183 |
| Inchi | InChI=1S/C36H42O8/c1-22(2)15-29(39)16-23(3)30-21-32(41)24(4)17-34(30)44-33-14-10-26(19-36(33)43-6)8-12-28(38)20-27(37)11-7-25-9-13-31(40)35(18-25)42-5/h7-15,17-20,23,30,32,34,38,40-41H,16,21H2,1-6H3/b11-7+,12-8+,28-20-/t23-,30+,32-,34-/m0/s1 |
| Smiles | CC1=C[C@@H]([C@H](C[C@@H]1O)[C@@H](C)CC(=O)C=C(C)C)OC2=C(C=C(C=C2)/C=C/C(=C/C(=O)/C=C/C3=CC(=C(C=C3)O)OC)/O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Longa (Plant) Rel Props:Source_db:cmaup_ingredients