1beta,2alpha-epoxytagitinin C
PubChem CID: 44566960
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| Compound Synonyms | 1beta,2alpha-epoxytagitinin C, CHEMBL516873, ((1R,2R,4R,5R,7R,9Z,11R)-4-hydroxy-4,9-dimethyl-14-methylidene-8,13-dioxo-6,12-dioxatricyclo(9.3.0.05,7)tetradec-9-en-2-yl) 2-methylpropanoate, (1R,2R,4R,5R,7R,9E,11S)-4-Hydroxy-4,9-dimethyl-14-methylidene-8,13-dioxo-6,12-dioxatricyclo(9.3.0.0,)tetradec-9-en-2-yl 2-methylpropanoic acid, (1R,2R,4R,5R,7R,9E,11S)-4-Hydroxy-4,9-dimethyl-14-methylidene-8,13-dioxo-6,12-dioxatricyclo[9.3.0.0,]tetradec-9-en-2-yl 2-methylpropanoic acid, [(1R,2R,4R,5R,7R,9Z,11R)-4-hydroxy-4,9-dimethyl-14-methylidene-8,13-dioxo-6,12-dioxatricyclo[9.3.0.05,7]tetradec-9-en-2-yl] 2-methylpropanoate, CHEBI:145103, BDBM50466115, 75247-16-4 |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 707.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,2R,4R,5R,7R,9Z,11R)-4-hydroxy-4,9-dimethyl-14-methylidene-8,13-dioxo-6,12-dioxatricyclo[9.3.0.05,7]tetradec-9-en-2-yl] 2-methylpropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C19H24O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RRILSSWTIAVLMG-OZUMSVRBSA-N |
| Fcsp3 | 0.631578947368421 |
| Logs | -2.135 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.624 |
| Compound Name | 1beta,2alpha-epoxytagitinin C |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 364.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 364.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.877742800000001 |
| Inchi | InChI=1S/C19H24O7/c1-8(2)17(21)25-12-7-19(5,23)16-15(26-16)14(20)9(3)6-11-13(12)10(4)18(22)24-11/h6,8,11-13,15-16,23H,4,7H2,1-3,5H3/b9-6-/t11-,12-,13+,15+,16-,19-/m1/s1 |
| Smiles | C/C/1=C/[C@@H]2[C@@H]([C@@H](C[C@@]([C@H]3[C@H](C1=O)O3)(C)O)OC(=O)C(C)C)C(=C)C(=O)O2 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tithonia Diversifolia (Plant) Rel Props:Source_db:cmaup_ingredients