(2,6-dihydroxy-4-methoxyphenyl)-[(1R,6R)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-en-1-yl]methanone
PubChem CID: 11729201
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| Compound Synonyms | (+/-)-nicolaioidesin C, CHEMBL465443, CCG-261747 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 615.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P47199 |
| Iupac Name | (2,6-dihydroxy-4-methoxyphenyl)-[(1R,6R)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-en-1-yl]methanone |
| Prediction Hob | 1.0 |
| Xlogp | 6.1 |
| Molecular Formula | C26H30O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VJYZXZFPGQYBKT-YADHBBJMSA-N |
| Fcsp3 | 0.3461538461538461 |
| Logs | -4.264 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.541 |
| Compound Name | (2,6-dihydroxy-4-methoxyphenyl)-[(1R,6R)-4-(4-methylpent-3-enyl)-6-phenylcyclohex-3-en-1-yl]methanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 406.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 406.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.012236400000001 |
| Inchi | InChI=1S/C26H30O4/c1-17(2)8-7-9-18-12-13-21(22(14-18)19-10-5-4-6-11-19)26(29)25-23(27)15-20(30-3)16-24(25)28/h4-6,8,10-12,15-16,21-22,27-28H,7,9,13-14H2,1-3H3/t21-,22+/m1/s1 |
| Smiles | CC(=CCCC1=CC[C@H]([C@@H](C1)C2=CC=CC=C2)C(=O)C3=C(C=C(C=C3O)OC)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Boesenbergia Pandurata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all