Calamusin H
PubChem CID: 60156150
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| Compound Synonyms | Calamusin H, CHEMBL2063124, SCHEMBL22785818, (1S,2R,4R)-2,5-dimethyl-8-propan-2-yl-3,4-dihydro-1H-naphthalene-1,2,4-triol |
|---|---|
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 304.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,2R,4R)-2,5-dimethyl-8-propan-2-yl-3,4-dihydro-1H-naphthalene-1,2,4-triol |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C15H22O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CFKUXGMWJIWBHI-BYCMXARLSA-N |
| Fcsp3 | 0.6 |
| Logs | -3.089 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.704 |
| Compound Name | Calamusin H |
| Prediction Hob Swissadme | 1.0 |
| 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 | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.461062266666666 |
| Inchi | InChI=1S/C15H22O3/c1-8(2)10-6-5-9(3)12-11(16)7-15(4,18)14(17)13(10)12/h5-6,8,11,14,16-18H,7H2,1-4H3/t11-,14+,15-/m1/s1 |
| Smiles | CC1=C2[C@@H](C[C@@]([C@H](C2=C(C=C1)C(C)C)O)(C)O)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