3,4-(Methylenedioxy)Cinnamoyl Alkannin
PubChem CID: 44567155
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| Compound Synonyms | 3,4-(Methylenedioxy)cinnamoyl alkannin, ((1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl) (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate, [(1S)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate, CHEMBL464882 |
|---|---|
| Topological Polar Surface Area | 119.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 898.0 |
| 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-(1,3-benzodioxol-5-yl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.4 |
| Molecular Formula | C26H22O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZRQNGEMSRIKRHE-JOCSGSGBSA-N |
| Fcsp3 | 0.1923076923076923 |
| Logs | -3.292 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.328 |
| Compound Name | 3,4-(Methylenedioxy)Cinnamoyl Alkannin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.131 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 462.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.927291270588237 |
| Inchi | InChI=1S/C26H22O8/c1-14(2)3-8-20(16-12-19(29)24-17(27)6-7-18(28)25(24)26(16)31)34-23(30)10-5-15-4-9-21-22(11-15)33-13-32-21/h3-7,9-12,20,27-28H,8,13H2,1-2H3/b10-5+/t20-/m0/s1 |
| Smiles | CC(=CC[C@@H](C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O)OC(=O)/C=C/C3=CC4=C(C=C3)OCO4)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arnebia Benthamii (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Arnebia Decumbens (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Arnebia Euchroma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Arnebia Guttata (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Arnebia Hispidissima (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Arnebia Nobilis (Plant) Rel Props:Reference: