14-hydro-15-hydroxyajugachin A
PubChem CID: 70697896
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| Compound Synonyms | 14-hydro-15-hydroxyajugachin A, CHEBI:67470, Q27135938, (1R,2S,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-[(acetyloxy)methyl]-5-[(2S,3aS,6aR)-5-hydroxyhexahydrofuro[2,3-b]furan-2-yl]-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-2-yl 2-methylpropanoate |
|---|---|
| Topological Polar Surface Area | 130.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 967.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,2S,4aR,5S,6R,8S,8aR)-5-[(2S,3aS,6aR)-5-hydroxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl]-8-acetyloxy-8a-(acetyloxymethyl)-5,6-dimethylspiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2'-oxirane]-2-yl] 2-methylpropanoate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Is Pains | False |
| Molecular Formula | C28H42O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SGUPXQYJFIEPOK-ZJADYXILSA-N |
| Fcsp3 | 0.8928571428571429 |
| Rotatable Bond Count | 9.0 |
| Compound Name | 14-hydro-15-hydroxyajugachin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 538.278 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 538.278 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 538.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.444030800000002 |
| Inchi | InChI=1S/C28H42O10/c1-14(2)24(32)36-20-8-7-19-26(6,21-10-18-11-23(31)38-25(18)37-21)15(3)9-22(35-17(5)30)27(19,12-33-16(4)29)28(20)13-34-28/h14-15,18-23,25,31H,7-13H2,1-6H3/t15-,18+,19-,20+,21+,22+,23?,25-,26+,27+,28-/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)[C@@H]3C[C@H]4CC(O[C@H]4O3)O)CC[C@@H]([C@]25CO5)OC(=O)C(C)C)COC(=O)C)OC(=O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Bracteosa (Plant) Rel Props:Source_db:cmaup_ingredients