12alpha-Hydroxyevodol
PubChem CID: 14240963
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| Compound Synonyms | 12alpha-Hydroxyevodol, 120722-04-5, (-)-12, A-Hydroxyevodol, (1R,2R,7S,13R,14R,16S,19S,20S,21S)-19-(furan-3-yl)-11,21-dihydroxy-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docos-10-ene-5,12,17-trione, (-)-12alpha-Hydroxyevodol, HY-N1026, AKOS032962257, (4AS,8aR,8bR,9aS,12S,12aS,13S,14aR,14bR)-12-(furan-3-yl)-7,13-dihydroxy-6,6,8a,12a-tetramethyl-4,4a,8a,12,12a,13,14,14a-octahydro-1H,3H-oxireno[2,3-d]pyrano[4',3':3,3a]isobenzofuro[5,4-f]isochromene-3,8,10(6H,9aH)-trione, DA-59858, FS-10235, CS-0016263 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 145.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC23C(CCC2CC(C)C2C3CCC3C(C4CCCC4)CC(C)C4CC432)C1 |
| Np Classifier Class | Limonoids |
| Deep Smiles | O=COC[C@][C@H]C6)OCC5=CO)C=O)[C@@][C@@H]9C[C@H]O)[C@@][C@@]6O[C@@H]3C=O)O[C@H]7ccocc5)))))))))))C)))))C)))))C)C |
| Heavy Atom Count | 36.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC2OCC3CC(O)C4C(CCC5C(C6CCOC6)OC(O)C6OC564)C32CO1 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,2R,7S,13R,14R,16S,19S,20S,21S)-19-(furan-3-yl)-11,21-dihydroxy-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docos-10-ene-5,12,17-trione |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H28O10 |
| Scaffold Graph Node Bond Level | O=C1CC2OCC3=CC(=O)C4C(CCC5C(c6ccoc6)OC(=O)C6OC654)C32CO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GVZAWWJSPGIYFX-MLAPLXGTSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.6538461538461539 |
| Logs | -4.855 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.743 |
| Synonyms | 12alpha-hydroxyevodol, 12α-hydroxyevodol |
| Esol Class | Soluble |
| Functional Groups | CC(C)=C(O)C(C)=O, CO, COC, COC(C)=O, C[C@]12CCOC(=O)[C@H]1O2, coc |
| Compound Name | 12alpha-Hydroxyevodol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 500.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 500.168 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 500.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.0239777777777803 |
| Inchi | InChI=1S/C26H28O10/c1-22(2)17-16(29)18(30)23(3)12(25(17)10-33-15(28)8-14(25)35-22)7-13(27)24(4)19(11-5-6-32-9-11)34-21(31)20-26(23,24)36-20/h5-6,9,12-14,19-20,27,29H,7-8,10H2,1-4H3/t12-,13-,14-,19-,20+,23-,24-,25-,26-/m0/s1 |
| Smiles | C[C@@]12[C@H](C[C@@H]([C@@]3([C@]14[C@H](O4)C(=O)O[C@H]3C5=COC=C5)C)O)[C@@]67COC(=O)C[C@@H]6OC(C7=C(C2=O)O)(C)C |
| Nring | 7.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Euodia Glabrifolia (Plant) Rel Props:Reference:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Evodia Meliifolia (Plant) Rel Props:Reference:ISBN:9788172362300 - 3. Outgoing r'ship
FOUND_INto/from Tetradium Ruticarpum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all