Pichtosin
PubChem CID: 637531
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| Compound Synonyms | Isobornyl acetate, Isobomyl acetate, Pichtosin, 125-12-2, 2-Camphanyl acetate, exo-, UNII-54T6CCU09Z, FEMA No. 2160, Isoborneol, acetate, EINECS 204-727-6, NSC 62486, Pichtosine, AI3-02940, 54T6CCU09Z, 17283-45-3, HSDB 8452, EC 204-727-6, [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate, Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, acetate, (1R,2R,4R)-rel-, 1,7,7-Trimethylbicyclo(2.2.1)heptan-2-yl acetate, exo-, 2-Bornyl acetate, exo-, Acetic acid, isobornyl ester, 1,7,7-trimethyl-, acetate, exo-(+-)-Bicyclo[2.2.1]heptan-2-ol, Isobornyl ethanoate, exo-1,7,7-Trimethylbicyclo(2.2.1)hept-2-yl acetate, ((1R,2R,4R)-1,7,7-trimethyl-2-bicyclo(2.2.1)heptanyl) acetate, NSC-62486, Bicyclo(2.2.1)heptan-2-ol, 1,7,7-trimethyl-, acetate, (1R,2R,4R)-rel-, Bicyclo(2.2.1)heptan-2-ol, 1,7,7-trimethyl-, 2-acetate, (1R,2R,4R)-rel-, Bicyclo[2.2.1]heptan-2-ol, 1,7,7-trimethyl-, 2-acetate, (1R,2R,4R)-rel-, ISOBORNYL ACETATE [FCC], CHEMBL3183823, ISOBORNYL ACETATE [FHFI], KGEKLUUHTZCSIP-FOGDFJRCSA-N, (+/-)-ISOBORNYL ACETATE, ISOBORNYL ACETATE [WHO-DD], AKOS028109483, AC-35043, BS-42106, Q425010 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 269.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | P10275 |
| Iupac Name | [(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C12H20O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KGEKLUUHTZCSIP-FOGDFJRCSA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | -3.433 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.143 |
| Compound Name | Pichtosin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 196.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 196.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 196.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6339979999999996 |
| Inchi | InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9-,10-,12+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@H]2CC[C@@]1(C2(C)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chrysanthemum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Chrysanthemum Morifolium (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Curcuma Kwangsiensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Curcuma Phaeocaulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Curcuma Wenyujin (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Curcuma Zedoaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Inula Helenium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all