Ajugacumbin F
PubChem CID: 6442776
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| Compound Synonyms | Ajugacumbin F, 132922-44-2, CHEBI:69873, [(4R,4aR,5S,7R,8S,8aR)-4,5-dihydroxy-4-(hydroxymethyl)-7,8-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-4a-yl]methyl (E)-2-methylbut-2-enoate, [(1S,2R,4S,4aR,5R,8aR)-4,5-dihydroxy-5-(hydroxymethyl)-1,2-dimethyl-1-[2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]octahydronaphthalen-4a(2H)-yl]methyl (2E)-2-methylbut-2-enoate, ((1S,2R,4S,4aR,5R,8aR)-4,5-dihydroxy-5-(hydroxymethyl)-1,2-dimethyl-1-(2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl)octahydronaphthalen-4a(2H)-yl)methyl (2E)-2-methylbut-2-enoate, ((4R,4aR,5S,7R,8S,8aR)-4,5-dihydroxy-4-(hydroxymethyl)-7,8-dimethyl-8-(2-(5-oxo-2H-furan-3-yl)ethyl)-2,3,5,6,7,8a-hexahydro-1H-naphthalen-4a-yl)methyl (E)-2-methylbut-2-enoate, CHEMBL1813862, Q27138214 |
|---|---|
| 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 | [(4R,4aR,5S,7R,8S,8aR)-4,5-dihydroxy-4-(hydroxymethyl)-7,8-dimethyl-8-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-4a-yl]methyl (E)-2-methylbut-2-enoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Is Pains | False |
| Molecular Formula | C25H38O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MIOANCGOVTTWSH-DONKYKGPSA-N |
| Fcsp3 | 0.76 |
| Rotatable Bond Count | 8.0 |
| Compound Name | Ajugacumbin F |
| 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 | -3.705746400000002 |
| Inchi | InChI=1S/C25H38O7/c1-5-16(2)22(29)32-15-25-19(7-6-9-24(25,30)14-26)23(4,17(3)11-20(25)27)10-8-18-12-21(28)31-13-18/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@@]12[C@H](CCC[C@@]1(CO)O)[C@@]([C@@H](C[C@@H]2O)C)(C)CCC3=CC(=O)OC3 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ajuga Decumbens (Plant) Rel Props:Source_db:cmaup_ingredients