14-Hydro-15-hydroxyajugapitin
PubChem CID: 70697927
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| Compound Synonyms | 14-hydro-15-hydroxyajugapitin, CHEBI:67471, 14-hydro-2,15-dihydroxy-3beta-isobutyryloxyclerodin, (1R,2S,3R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-[(acetyloxy)methyl]-3-hydroxy-5-[(2S,3aS,6aR)-5-hydroxyhexahydrofuro[2,3-b]furan-2-yl]-5,6-dimethyloctahydro-2H-spiro[naphthalene-1,2'-oxiran]-2-yl 2-methylbutanoate, ((1R,2S,3R,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)-3-hydroxy-5,6-dimethylspiro(3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2'-oxirane)-2-yl) 2-methylbutanoate, (1R,2S,3R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-8a-((acetyloxy)methyl)-3-hydroxy-5-((2S,3aS,6aR)-5-hydroxyhexahydrofuro(2,3-b)furan-2-yl)-5,6-dimethyloctahydro-2H-spiro(naphthalene-1,2'-oxiran)-2-yl 2-methylbutanoate, [(1R,2S,3R,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)-3-hydroxy-5,6-dimethylspiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2'-oxirane]-2-yl] 2-methylbutanoate, 14-Hydro-2,15-dihydroxy-3b-isobutyryloxyclerodin, 14-Hydro-2,15-dihydroxy-3I2-isobutyryloxyclerodin, Q27135939 |
|---|---|
| Topological Polar Surface Area | 150.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,2S,3R,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)-3-hydroxy-5,6-dimethylspiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2'-oxirane]-2-yl] 2-methylbutanoate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Is Pains | False |
| Molecular Formula | C29H44O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SAENNVULKVVZSO-ZDEAQARGSA-N |
| Fcsp3 | 0.896551724137931 |
| Rotatable Bond Count | 10.0 |
| Compound Name | 14-Hydro-15-hydroxyajugapitin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 568.288 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 568.288 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 568.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.173592000000003 |
| Inchi | InChI=1S/C29H44O11/c1-7-14(2)25(34)40-24-19(32)11-20-27(6,21-9-18-10-23(33)39-26(18)38-21)15(3)8-22(37-17(5)31)28(20,12-35-16(4)30)29(24)13-36-29/h14-15,18-24,26,32-33H,7-13H2,1-6H3/t14?,15-,18+,19-,20-,21+,22+,23?,24+,26-,27+,28+,29-/m1/s1 |
| Smiles | CCC(C)C(=O)O[C@H]1[C@@H](C[C@@H]2[C@@]([C@@H](C[C@@H]([C@]2([C@@]13CO3)COC(=O)C)OC(=O)C)C)(C)[C@@H]4C[C@H]5CC(O[C@H]5O4)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Bracteosa (Plant) Rel Props:Source_db:cmaup_ingredients