Calamusin I
PubChem CID: 60156151
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Calamusin I, CHEMBL2063125, (4aS,5S,8S)-5,8-dihydroxy-4a,8-dimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 334.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4aS,5S,8S)-5,8-dihydroxy-4a,8-dimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.0 |
| Molecular Formula | C12H18O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QKBMWRGCXJWSPL-SRVKXCTJSA-N |
| Fcsp3 | 0.75 |
| Logs | -0.969 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.653 |
| Compound Name | Calamusin I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 210.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 210.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 210.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.1373925999999996 |
| Inchi | InChI=1S/C12H18O3/c1-11-5-3-8(13)7-9(11)12(2,15)6-4-10(11)14/h7,10,14-15H,3-6H2,1-2H3/t10-,11-,12-/m0/s1 |
| Smiles | C[C@]12CCC(=O)C=C1[C@@](CC[C@@H]2O)(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 - 2. Outgoing r'ship
FOUND_INto/from Acorus Calus (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Acorus Gramineus (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Acorus Tatarinowii (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Calamus Erectus (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Calamus Huegelianus (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Calamus Latifolius (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Calamus Rotang (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Calamus Thwaitesii (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Calamus Travancoricus (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Calamus Viminalis (Plant) Rel Props:Reference: