(2E,6E)-2,6-bis(4-hydroxy-3-methoxybenzylidene)cyclohexanone
PubChem CID: 1550234
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| Compound Synonyms | Cyclovalone, Cyqualon, 579-23-7, (2E,6E)-2,6-bis[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one, CHEMBL17205, (2E,6E)-2,6-bis(4-hydroxy-3-methoxybenzylidene)cyclohexanone, SMR000554641, DVC, NCGC00164486-01, MLS000881144, MLS000881192, MLS001194951, SCHEMBL554417, Cyclohexanone,6-vanillylidene-, Cyclohexanone,6-divanillylidene-, cid_1550234, HMS642D03, CHEBI:135543, DHKKONBXGAAFTB-OTYYAQKOSA-N, HMS2865P11, NSC26727, BDBM50067033, NSC652893, AKOS001571214, NSC-652893, NCGC00164486-02, NCGC00164486-03, HY-107336, CS-0028171, WLN: L6YVYTJ AU1R DQ CO1& CU1R DQ CO1, BRD-K59866480-001-07-3, 2,6-Bis-(4-hydroxy-3-methoxy-benzylidene)-cyclohexanone, Cyclohexanone,6-bis[(4-hydroxy-3-methoxyphenyl)methylene]-, 2,6-bis((3-methoxy-4-hydroxyphenyl)methylene)-cyclohexanone, 2,6-Bis((4-hydroxy-3-methoxyphenyl)methylene)cyclohexan-1-one, (2E,6E)-2,6-bis[(4-hydroxy-3-methoxy-phenyl)methylene]cyclohexanone, 2,6-Bis-[1-(4-hydroxy-3-methoxy-phenyl)-meth-(E)-ylidene]-cyclohexanone |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 533.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q7ZJM1, P47199, n.a., Q09472, Q03164, Q962Y6, P00811, O75164, Q16236, Q92830, Q9HC29, Q96KQ7, Q194T2, Q9UIF8, Q96QE3, P11473, O95149, P83916, Q9UNA4, O89049, P39748, P84022, P08659, O94782, P25094, Q8IUX4, O75496, Q9HC16, Q99700, P43220, P38398, Q13526, Q77YF9, P01215, P13726, Q9NUW8, O75874, P63092, P19838, P05412, P0DTD1 |
| Iupac Name | (2E,6E)-2,6-bis[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one |
| Prediction Hob | 1.0 |
| Target Id | NPT1079, NPT5406, NPT163, NPT74 |
| Xlogp | 4.3 |
| Molecular Formula | C22H22O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DHKKONBXGAAFTB-OTYYAQKOSA-N |
| Fcsp3 | 0.2272727272727272 |
| Logs | -4.475 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.437 |
| Compound Name | (2E,6E)-2,6-bis(4-hydroxy-3-methoxybenzylidene)cyclohexanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 366.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 366.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 366.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.879349488888889 |
| Inchi | InChI=1S/C22H22O5/c1-26-20-12-14(6-8-18(20)23)10-16-4-3-5-17(22(16)25)11-15-7-9-19(24)21(13-15)27-2/h6-13,23-24H,3-5H2,1-2H3/b16-10+,17-11+ |
| Smiles | COC1=C(C=CC(=C1)/C=C\2/C(=O)/C(=C/C3=CC(=C(C=C3)O)OC)/CCC2)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;npass_chem_all