Arucadiol
PubChem CID: 11011966
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| Compound Synonyms | Arucadiol, 105037-85-2, 5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3-dihydrophenanthren-4-one, 5,6-Dihydroxy-7-isopropyl-1,1-dimethyl-2,3-dihydrophenanthren-4(1H)-one, MILTIODIOL, CHEMBL1813350, DTXSID901318625, AKOS040736402, FS-7557, 5,6-dihydroxy-7-isopropyl-1,1-dimethyl-2,3-dihydrophenanthren-4-one |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 442.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,6-dihydroxy-1,1-dimethyl-7-propan-2-yl-2,3-dihydrophenanthren-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Molecular Formula | C19H22O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CEIJAQIIDANFLF-UHFFFAOYSA-N |
| Fcsp3 | 0.4210526315789473 |
| Logs | -4.156 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.492 |
| Compound Name | Arucadiol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 298.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 298.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 298.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.833132036363636 |
| Inchi | InChI=1S/C19H22O3/c1-10(2)12-9-11-5-6-13-16(15(11)18(22)17(12)21)14(20)7-8-19(13,3)4/h5-6,9-10,21-22H,7-8H2,1-4H3 |
| Smiles | CC(C)C1=C(C(=C2C(=C1)C=CC3=C2C(=O)CCC3(C)C)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Heliotropium Subulatum (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all