Kikkanol A
PubChem CID: 10706137
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| Compound Synonyms | Kikkanol A, (1R,4aR,5R,6S,8aS)-8a-methyl-4-methylidene-6-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-naphthalene-1,4a,5-triol, CHEBI:81209, C17603, Q27155154, 225643-62-9 |
|---|---|
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 352.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,4aR,5R,6S,8aS)-8a-methyl-4-methylidene-6-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-naphthalene-1,4a,5-triol |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C15H26O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NFDGWGXWJZESMB-QRTUWBSPSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -3.665 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.822 |
| Compound Name | Kikkanol A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 254.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 254.188 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 254.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.327594 |
| Inchi | InChI=1S/C15H26O3/c1-9(2)11-7-8-14(4)12(16)6-5-10(3)15(14,18)13(11)17/h9,11-13,16-18H,3,5-8H2,1-2,4H3/t11-,12+,13+,14-,15-/m0/s1 |
| Smiles | CC(C)[C@@H]1CC[C@]2([C@@H](CCC(=C)[C@@]2([C@@H]1O)O)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chrysanthemum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients