Aerugidiol
PubChem CID: 11776892
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| Compound Synonyms | Aerugidiol, 116425-35-5, (3S,3aR,8aR)-3,8a-dihydroxy-3,8-dimethyl-5-propan-2-ylidene-1,2,3a,4-tetrahydroazulen-6-one, CHEMBL2332431, DTXSID901318401, BDBM50429857, AKOS040762631, MS-23547, HY-121083, CS-0079425, E80187, (1S,3aR,8aR)-1,3a-dihydroxy-1,4-dimethyl-7-(propan-2-ylidene)-2,3,8,8a-tetrahydroazulen-6-one |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 456.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | P17706, P18031 |
| Iupac Name | (3S,3aR,8aR)-3,8a-dihydroxy-3,8-dimethyl-5-propan-2-ylidene-1,2,3a,4-tetrahydroazulen-6-one |
| Prediction Hob | 1.0 |
| Target Id | NPT1210, NPT178 |
| Xlogp | 1.3 |
| Molecular Formula | C15H22O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IXQJBPRUTQTCMW-ILXRZTDVSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.533 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.265 |
| Compound Name | Aerugidiol |
| 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 | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1858956 |
| Inchi | InChI=1S/C15H22O3/c1-9(2)11-8-13-14(4,17)5-6-15(13,18)10(3)7-12(11)16/h7,13,17-18H,5-6,8H2,1-4H3/t13-,14+,15+/m1/s1 |
| Smiles | CC1=CC(=O)C(=C(C)C)C[C@H]2[C@@]1(CC[C@]2(C)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Adiantum Capillus-Veneris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Curcuma Heyneana (Plant) Rel Props:Source_db:cmaup_ingredients;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 Fraxinus Quadrangulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Goniothalamus Borneensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Jacobaea Maritima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all