Calamusin A
PubChem CID: 60156050
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| Compound Synonyms | Calamusin A, CHEMBL2063009, (3aS,4R,8S,8aS)-3a-hydroxy-2-(2-hydroxypropan-2-yl)-4,8-dimethyl-5,6,8,8a-tetrahydro-4H-azulene-1,7-dione |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 463.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3aS,4R,8S,8aS)-3a-hydroxy-2-(2-hydroxypropan-2-yl)-4,8-dimethyl-5,6,8,8a-tetrahydro-4H-azulene-1,7-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C15H22O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WTUUXOKSFWSVCT-YGDJUROISA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -2.861 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.428 |
| Compound Name | Calamusin A |
| 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 | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8788893999999996 |
| Inchi | InChI=1S/C15H22O4/c1-8-5-6-11(16)9(2)12-13(17)10(14(3,4)18)7-15(8,12)19/h7-9,12,18-19H,5-6H2,1-4H3/t8-,9-,12-,15-/m1/s1 |
| Smiles | C[C@@H]1CCC(=O)[C@H]([C@H]2[C@]1(C=C(C2=O)C(C)(C)O)O)C |
| 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