Ichangin
PubChem CID: 441801
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| Compound Synonyms | Ichangin, 10171-61-6, DTXSID30331632, C08768, (1R,2R,4'S,5R,6R,7R,10S,11S,14S)-11-(furan-3-yl)-4'-hydroxy-5-(2-hydroxypropan-2-yl)-2,10-dimethylspiro[12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecane-6,5'-oxane]-2',3,13-trione, (1S,7R,7aS)-1-[(1R)-2-carboxy-1-methyl-ethyl]-5-[[(1S,4S)-2,2-dimethyl-7-oxabicyclo[2.2.1]heptan-4-yl]methyl]-7-hydroxy-1,7a-dimethyl-6,7-dihydro-2H-indene-4-carboxylic acid, AC1L9BOP, (1R,2R,4'S,5R,6R,7R,10S,11S,14S)-11-(furan-3-yl)-4'-hydroxy-5-(2-hydroxypropan-2-yl)-2,10-dimethylspiro(12,15-dioxatetracyclo(8.5.0.01,14.02,7)pentadecane-6,5'-oxane)-2',3,13-trione, (1S,7R,7aS)-1-((1R)-2-carboxy-1-methyl-ethyl)-5-(((1S,4S)-2,2-dimethyl-7-oxabicyclo(2.2.1)heptan-4-yl)methyl)-7-hydroxy-1,7a-dimethyl-6,7-dihydro-2H-indene-4-carboxylic acid, CHEBI:5860, DTXCID80282726, Q27106915 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 136.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2(CC1)CCC(C)C1C2CCC2C(C3CCCC3)CC(C)C3CC321 |
| Np Classifier Class | Limonoids |
| Deep Smiles | O=COC[C@][C@H]C6)O))[C@@H]CC=O)[C@@][C@@H]6CC[C@@][C@@]6O[C@@H]3C=O)O[C@H]7ccocc5)))))))))))C)))))C))))CO)C)C |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2(CCC(O)C3C2CCC2C(C4CCOC4)OC(O)C4OC243)CO1 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 993.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,2R,4'S,5R,6R,7R,10S,11S,14S)-11-(furan-3-yl)-4'-hydroxy-5-(2-hydroxypropan-2-yl)-2,10-dimethylspiro[12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecane-6,5'-oxane]-2',3,13-trione |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H32O9 |
| Scaffold Graph Node Bond Level | O=C1CCC2(CCC(=O)C3C2CCC2C(c4ccoc4)OC(=O)C4OC423)CO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GNNAZOFNKOMONV-MSGMIQHVSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.7307692307692307 |
| Logs | -4.392 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.034 |
| Synonyms | ichangin |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CO, COC(C)=O, C[C@]12CCOC(=O)[C@H]1O2, coc |
| Compound Name | Ichangin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 488.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 488.205 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 488.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.3340188857142876 |
| Inchi | InChI=1S/C26H32O9/c1-22(2,31)15-9-16(27)24(4)14(25(15)12-33-18(29)10-17(25)28)5-7-23(3)19(13-6-8-32-11-13)34-21(30)20-26(23,24)35-20/h6,8,11,14-15,17,19-20,28,31H,5,7,9-10,12H2,1-4H3/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1 |
| Smiles | C[C@@]12CC[C@H]3[C@]([C@@]14[C@H](O4)C(=O)O[C@H]2C5=COC=C5)(C(=O)C[C@H]([C@@]36COC(=O)C[C@@H]6O)C(C)(C)O)C |
| Nring | 6.0 |
| 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 Citrus Aurantium (Plant) Rel Props:Reference:ISBN:9788172362089; ISBN:9788185042114; ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Reference:ISBN:9788172360818 - 3. Outgoing r'ship
FOUND_INto/from Citrus Maxima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Reference:ISBN:9788185042145 - 5. Outgoing r'ship
FOUND_INto/from Citrus Trifoliata (Plant) Rel Props:Reference:ISBN:9788172362461