11,13-Dihydrovernodalin
PubChem CID: 23786372
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| Compound Synonyms | 11,13-Dihydrovernodalin, ((3S,3aR,4S,5aR,9aR,9bR)-5a-ethenyl-3-methyl-9-methylidene-2,8-dioxo-3a,4,5,6,9a,9b-hexahydro-3H-furo(2,3-f)isochromen-4-yl) 2-(hydroxymethyl)prop-2-enoate, (1R,2R,5S,6R,7S,9S)-9-Ethenyl-5-methyl-13-methylidene-4,12-dioxo-3,11-dioxatricyclo(7.4.0.0,)tridecan-7-yl 2-(hydroxymethyl)prop-2-enoic acid, (1R,2R,5S,6R,7S,9S)-9-Ethenyl-5-methyl-13-methylidene-4,12-dioxo-3,11-dioxatricyclo[7.4.0.0,]tridecan-7-yl 2-(hydroxymethyl)prop-2-enoic acid, [(3S,3aR,4S,5aR,9aR,9bR)-5a-ethenyl-3-methyl-9-methylidene-2,8-dioxo-3a,4,5,6,9a,9b-hexahydro-3H-furo[2,3-f]isochromen-4-yl] 2-(hydroxymethyl)prop-2-enoate, MEGxp0_000063, CHEMBL1172948, 89354-71-2 |
|---|---|
| Topological Polar Surface Area | 99.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 709.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(3S,3aR,4S,5aR,9aR,9bR)-5a-ethenyl-3-methyl-9-methylidene-2,8-dioxo-3a,4,5,6,9a,9b-hexahydro-3H-furo[2,3-f]isochromen-4-yl] 2-(hydroxymethyl)prop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C19H22O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YWLGRTPMZJKCHR-KGMASNGISA-N |
| Fcsp3 | 0.5263157894736842 |
| Logs | -2.673 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.85 |
| Compound Name | 11,13-Dihydrovernodalin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 362.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 362.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.852943600000001 |
| Inchi | InChI=1S/C19H22O7/c1-5-19-6-12(25-16(21)9(2)7-20)13-10(3)18(23)26-15(13)14(19)11(4)17(22)24-8-19/h5,10,12-15,20H,1-2,4,6-8H2,3H3/t10-,12-,13+,14+,15-,19+/m0/s1 |
| Smiles | C[C@H]1[C@@H]2[C@H](C[C@@]3(COC(=O)C(=C)[C@@H]3[C@H]2OC1=O)C=C)OC(=O)C(=C)CO |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vernonia Colorata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all