Demethoxybisabolocurcumin Ether
PubChem CID: 71459740
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| Compound Synonyms | Demethoxybisabolocurcumin Ether, (6S)-6-((1R,2R,5S)-5-hydroxy-2-(4-((1E,3Z,6E)-3-hydroxy-7-(4-hydroxyphenyl)-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-hydroxyphenyl)-5-oxohepta-1,3,6-trienyl]-2-methoxyphenoxy]-4-methylcyclohex-3-en-1-yl]-2-methylhept-2-en-4-one, CHEMBL2207405 |
|---|---|
| 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 | 4.0 |
| Iupac Name | (6S)-6-[(1R,2R,5S)-5-hydroxy-2-[4-[(1E,3Z,6E)-3-hydroxy-7-(4-hydroxyphenyl)-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 | 6.4 |
| Molecular Formula | C35H40O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VLOIRNGZNJWJHV-LXQVCSRVSA-N |
| Fcsp3 | 0.3142857142857143 |
| Logs | -5.043 |
| Rotatable Bond Count | 12.0 |
| Logd | 4.145 |
| Compound Name | Demethoxybisabolocurcumin Ether |
| 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)16-30(39)17-23(3)31-21-32(40)24(4)18-34(31)42-33-15-10-26(19-35(33)41-5)9-14-29(38)20-28(37)13-8-25-6-11-27(36)12-7-25/h6-16,18-20,23,31-32,34,36,38,40H,17,21H2,1-5H3/b13-8+,14-9+,29-20-/t23-,31+,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)/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