Simalikilactone D
PubChem CID: 441808
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| Compound Synonyms | Simalikalactone D, Simalikilactone D, 35321-80-3, (+)-Simalikalactone D, OKIKYYZNNZCZRX-UWGUCYGSSA-, NSC-266494, SCHEMBL1276685, DTXSID40956754, 7X8H7357FU, C08783, (trihydroxy-trimethyl-dioxo-[?]yl) (2R)-2-methylbutanoate, 1,11,12-Trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-15-yl 2-methylbutanoate, (1beta,11beta,12alpha,15beta)-13,20-Epoxy-1,11,12-trihydroxy-15-[(2R)-2-methyl-1-oxobutoxy]picras-3-ene-2,16-dione, (1R,2S,3R,6R,8S,12S,13S,14R,15R,16S,17S)-12,15,16-trihydroxy-9,13,17-trimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.0{1,6}.0{2,17}.0{8,13}]nonadec-9-en-3-yl (2R)-2-methylbutanoate, [(1R,2S,3R,6R,8S,12S,13S,14R,15R,16S,17S)-12,15,16-trihydroxy-9,13,17-trimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-3-yl] (2R)-2-methylbutanoate, InChI=1/C25H34O9/c1-6-10(2)21(30)34-16-18-24(5)20(29)15(27)17-23(4)12(11(3)7-13(26)19(23)28)8-14(33-22(16)31)25(17,18)9-32-24/h7,10,12,14-20,27-29H,6,8-9H2,1-5H3/t10-,12+,14-,15-,16-,17-,18+,19-,20+,23+,24+,25-/m1/s1, PICRAS-3-ENE-2,16-DIONE, 13,20-EPOXY-1,11,12-TRIHYDROXY-15-((2R)-2-METHYL-1-OXOBUTOXY)-, (1.BETA.,11.BETA.,12.ALPHA.,15.BETA.)-, PICRAS-3-ENE-2,16-DIONE, 13,20-EPOXY-1,11,12-TRIHYDROXY-15-(2-METHYL-1-OXOBUTOXY)-,(1.BETA.,11.BETA.,12.ALPHA.,15.BETA.(R))-, Picras-3-ene-2,16-dione, 13,20-epoxy-1,11,12-trihydroxy-15-[(2R)-2-methyl-1-oxobutoxy]-,[1.beta.,11.beta.,12.alpha.,15.beta.,] |
|---|---|
| Topological Polar Surface Area | 140.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 975.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1R,2S,3R,6R,8S,12S,13S,14R,15R,16S,17S)-12,15,16-trihydroxy-9,13,17-trimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-3-yl] (2R)-2-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Molecular Formula | C25H34O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OKIKYYZNNZCZRX-UWGUCYGSSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.117 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.208 |
| Compound Name | Simalikilactone D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 478.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 478.22 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 478.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9272356000000013 |
| Inchi | InChI=1S/C25H34O9/c1-6-10(2)21(30)34-16-18-24(5)20(29)15(27)17-23(4)12(11(3)7-13(26)19(23)28)8-14(33-22(16)31)25(17,18)9-32-24/h7,10,12,14-20,27-29H,6,8-9H2,1-5H3/t10-,12+,14-,15-,16-,17-,18+,19-,20+,23+,24+,25-/m1/s1 |
| Smiles | CC[C@@H](C)C(=O)O[C@@H]1[C@H]2[C@]3([C@H]([C@@H]([C@H]4[C@@]2(CO3)[C@@H](C[C@@H]5[C@@]4([C@@H](C(=O)C=C5C)O)C)OC1=O)O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Angulatus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Quassia Africana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Quassia Amara (Plant) Rel Props:Source_db:cmaup_ingredients