Cinnamoyl Alkannin
PubChem CID: 44567154
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| Compound Synonyms | Cinnamoyl alkannin, ((1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl) (E)-3-phenylprop-2-enoate, [(1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] (E)-3-phenylprop-2-enoate, CHEMBL464881 |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 782.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 5.6 |
| Molecular Formula | C25H22O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BXLJKAWHYOWTSY-TZTLJZABSA-N |
| Fcsp3 | 0.16 |
| Logs | -3.261 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.445 |
| Compound Name | Cinnamoyl Alkannin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 418.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 418.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.799410612903226 |
| Inchi | InChI=1S/C25H22O6/c1-15(2)8-12-21(31-22(29)13-9-16-6-4-3-5-7-16)17-14-20(28)23-18(26)10-11-19(27)24(23)25(17)30/h3-11,13-14,21,26-27H,12H2,1-2H3/b13-9+/t21-/m0/s1 |
| Smiles | CC(=CC[C@@H](C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)/C=C/C3=CC=CC=C3)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arnebia Euchroma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all