Calamusin B
PubChem CID: 60156051
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| Compound Synonyms | Calamusin B, CHEMBL2063010 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 481.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,5S,6S,7S,10R)-7-hydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-11-oxatricyclo[5.3.1.01,5]undec-2-en-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C15H22O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MKHDBFQTIUPTFT-DXMNWHDFSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.258 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.079 |
| Compound Name | Calamusin B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 266.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 266.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 266.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2001893999999997 |
| Inchi | InChI=1S/C15H22O4/c1-8-5-6-15(18)9(2)11-12(16)10(13(3,4)17)7-14(8,11)19-15/h7-9,11,17-18H,5-6H2,1-4H3/t8-,9+,11-,14-,15+/m1/s1 |
| Smiles | C[C@@H]1CC[C@]2([C@H]([C@H]3[C@@]1(O2)C=C(C3=O)C(C)(C)O)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acorus Calamus (Plant) Rel Props:Source_db:cmaup_ingredients