Ajugaciliatin J
PubChem CID: 53466546
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| Compound Synonyms | Ajugaciliatin J, CHEBI:69871, 4alpha,6alpha,19-trihydroxy-18-tigloyloxyneo-clerod-13-en-15,16-olide, {(1R,4aR,5S,6R,8S,8aR)-1,8-dihydroxy-8a-(hydroxymethyl)-5,6-dimethyl-5-[2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]decahydronaphthalen-1-yl}methyl (2E)-2-methylbut-2-enoate, ((1R,4aR,5S,6R,8S,8aR)-1,8-dihydroxy-8a-(hydroxymethyl)-5,6-dimethyl-5-(2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl)decahydronaphthalen-1-yl)methyl (2E)-2-methylbut-2-enoate, ((1R,4aR,5S,6R,8S,8aR)-1,8-dihydroxy-8a-(hydroxymethyl)-5,6-dimethyl-5-(2-(5-oxo-2H-furan-3-yl)ethyl)-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl)methyl (E)-2-methylbut-2-enoate, [(1R,4aR,5S,6R,8S,8aR)-1,8-dihydroxy-8a-(hydroxymethyl)-5,6-dimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]methyl (E)-2-methylbut-2-enoate, CHEMBL1813860, Q27138212, 4a,6a,19-Trihydroxy-18-tigloyloxyneo-clerod-13-en-15,16-olide |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 802.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,4aR,5S,6R,8S,8aR)-1,8-dihydroxy-8a-(hydroxymethyl)-5,6-dimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]methyl (E)-2-methylbut-2-enoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Is Pains | False |
| Molecular Formula | C25H38O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MKJOVGRMTQOYAQ-DONKYKGPSA-N |
| Fcsp3 | 0.76 |
| Rotatable Bond Count | 8.0 |
| Compound Name | Ajugaciliatin J |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 450.262 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 450.262 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 450.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.052246400000001 |
| Inchi | InChI=1S/C25H38O7/c1-5-16(2)22(29)32-15-24(30)9-6-7-19-23(4,10-8-18-12-21(28)31-13-18)17(3)11-20(27)25(19,24)14-26/h5,12,17,19-20,26-27,30H,6-11,13-15H2,1-4H3/b16-5+/t17-,19-,20+,23+,24+,25+/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)OC[C@]1(CCC[C@H]2[C@]1([C@H](C[C@H]([C@]2(C)CCC3=CC(=O)OC3)C)O)CO)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients