Kikkanol B
PubChem CID: 10752315
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| Compound Synonyms | Kikkanol B, (1R,6S,8aR)-4-(hydroxymethyl)-8a-methyl-6-propan-2-yl-2,6,7,8-tetrahydro-1H-naphthalen-1-ol, CHEBI:81210, C17604, Q27155155, 225643-63-0 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 354.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,6S,8aR)-4-(hydroxymethyl)-8a-methyl-6-propan-2-yl-2,6,7,8-tetrahydro-1H-naphthalen-1-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C15H24O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LDJXWXVSJIWCST-KCPJHIHWSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -3.107 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.037 |
| Compound Name | Kikkanol B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 236.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 236.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.534201 |
| Inchi | InChI=1S/C15H24O2/c1-10(2)11-6-7-15(3)13(8-11)12(9-16)4-5-14(15)17/h4,8,10-11,14,16-17H,5-7,9H2,1-3H3/t11-,14-,15-/m1/s1 |
| Smiles | CC(C)[C@@H]1CC[C@]2([C@@H](CC=C(C2=C1)CO)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