Songaricalarin A
PubChem CID: 71717008
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| Compound Synonyms | Songaricalarin A, ((1S,2R,3S,3aR,5S,6R,7S,7aS)-1-((1S)-1-acetyloxyethyl)-3,6-dihydroxy-2-(2-methylbutanoyloxy)-4-methylidene-7-((2S)-2-methyloxiran-2-yl)-1,2,3,3a,5,6,7,7a-octahydroinden-5-yl) (E)-3-methylpent-2-enoate, [(1S,2R,3S,3aR,5S,6R,7S,7aS)-1-[(1S)-1-acetyloxyethyl]-3,6-dihydroxy-2-(2-methylbutanoyloxy)-4-methylidene-7-[(2S)-2-methyloxiran-2-yl]-1,2,3,3a,5,6,7,7a-octahydroinden-5-yl] (E)-3-methylpent-2-enoate, CHEMBL2334779 |
|---|---|
| Topological Polar Surface Area | 132.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 942.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(1S,2R,3S,3aR,5S,6R,7S,7aS)-1-[(1S)-1-acetyloxyethyl]-3,6-dihydroxy-2-(2-methylbutanoyloxy)-4-methylidene-7-[(2S)-2-methyloxiran-2-yl]-1,2,3,3a,5,6,7,7a-octahydroinden-5-yl] (E)-3-methylpent-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Molecular Formula | C28H42O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ABZABIRGUJABNL-BBQIEXHJSA-N |
| Fcsp3 | 0.75 |
| Logs | -3.766 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.142 |
| Compound Name | Songaricalarin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 522.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 522.283 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 522.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.172037000000003 |
| Inchi | InChI=1S/C28H42O9/c1-9-13(3)11-18(30)36-25-15(5)19-21(22(24(25)32)28(8)12-34-28)20(16(6)35-17(7)29)26(23(19)31)37-27(33)14(4)10-2/h11,14,16,19-26,31-32H,5,9-10,12H2,1-4,6-8H3/b13-11+/t14?,16-,19-,20+,21-,22-,23-,24+,25-,26+,28+/m0/s1 |
| Smiles | CCC(C)C(=O)O[C@@H]1[C@@H]([C@@H]2[C@@H]([C@@H]1O)C(=C)[C@@H]([C@@H]([C@H]2[C@]3(CO3)C)O)OC(=O)/C=C(\C)/CC)[C@H](C)OC(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ligularia Songarica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all