Calamusin G
PubChem CID: 60156149
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| Compound Synonyms | Calamusin G, CHEMBL2063123, (2S,4aS,5R,8aS)-4a-hydroxy-2,5-dimethyl-8-propan-2-ylidene-2,3,4,5,6,8a-hexahydronaphthalene-1,7-dione |
|---|---|
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 431.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S,4aS,5R,8aS)-4a-hydroxy-2,5-dimethyl-8-propan-2-ylidene-2,3,4,5,6,8a-hexahydronaphthalene-1,7-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C15H22O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VHUWMVDDOUSDKF-VWFLFCASSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -2.085 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.724 |
| Compound Name | Calamusin G |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 250.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 250.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6142955999999997 |
| Inchi | InChI=1S/C15H22O3/c1-8(2)12-11(16)7-10(4)15(18)6-5-9(3)14(17)13(12)15/h9-10,13,18H,5-7H2,1-4H3/t9-,10+,13+,15-/m0/s1 |
| Smiles | C[C@H]1CC[C@@]2([C@@H](CC(=O)C(=C(C)C)[C@@H]2C1=O)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acorus Calamus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all