Toonaciliatin M
PubChem CID: 42639333
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| Compound Synonyms | Toonaciliatin M, CHEBI:69974, 93930-04-2, 8beta-hydroxy-isopimar-15-en-19-oic acid, CHEMBL557698, AKOS040734065, DA-68256, Q27138319, (1S,4aS,4bR,7S,8aR,10aR)-7-ethenyl-8a-hydroxy-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 529.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,4aS,4bR,7S,8aR,10aR)-7-ethenyl-8a-hydroxy-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthrene-1-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Molecular Formula | C20H32O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PJBQQIKTIGUTST-PDURBABISA-N |
| Fcsp3 | 0.85 |
| Logs | -3.765 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.561 |
| Compound Name | Toonaciliatin M |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 320.235 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.235 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 320.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.6307326 |
| Inchi | InChI=1S/C20H32O3/c1-5-17(2)11-7-15-18(3)9-6-10-19(4,16(21)22)14(18)8-12-20(15,23)13-17/h5,14-15,23H,1,6-13H2,2-4H3,(H,21,22)/t14-,15-,17+,18+,19+,20-/m1/s1 |
| Smiles | C[C@@]1(CC[C@@H]2[C@]3(CCC[C@]([C@@H]3CC[C@]2(C1)O)(C)C(=O)O)C)C=C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Metasequoia Glyptostroboides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Toona Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all