Lactiflorin
PubChem CID: 14605198
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| Compound Synonyms | Lactiflorin, 1361049-59-3, (+)-Lactiflorin, [(1R,3S,5R,6S,7S,8R,10R,12R,15R,17R)-6,7-dihydroxy-5-(hydroxymethyl)-10-methyl-14-oxo-2,4,9,11-tetraoxapentacyclo[10.4.1.01,10.03,8.015,17]heptadecan-17-yl]methyl benzoate, CHEBI:132792, HY-N7629, AKOS040763657, DA-64845, MS-28496, CS-0134827, [(1R,3S,5R,6S,7S,8R,10R,12R,15R,17R)-6,7-dihydroxy-5-(hydroxymethyl)-10-methyl-14-oxo-2,4,9,11-tetraoxapentacyclo[10.4.1.0(1),(1)?.0(3),?.0(1)?,(1)?]heptadecan-17-yl]methyl benzoate, [(2aR,3aR,4aR,5S,6S,7R,8aS,9aR,10aR,10bR)-5,6-dihydroxy-7-(hydroxymethyl)-3a-methyl-1-oxooctahydro-3aH,5H-3,4,8,9-tetraoxacyclobuta[1,6]pentaleno[1,2-b]naphthalen-10b(1H)-yl]methyl benzoate |
|---|---|
| Topological Polar Surface Area | 141.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 843.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,3S,5R,6S,7S,8R,10R,12R,15R,17R)-6,7-dihydroxy-5-(hydroxymethyl)-10-methyl-14-oxo-2,4,9,11-tetraoxapentacyclo[10.4.1.01,10.03,8.015,17]heptadecan-17-yl]methyl benzoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.5 |
| Molecular Formula | C23H26O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AGRYIZUKIKYUFX-DNITZUGTSA-N |
| Fcsp3 | 0.6521739130434783 |
| Logs | -3.404 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.024 |
| Compound Name | Lactiflorin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.153 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 462.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1778416545454555 |
| Inchi | InChI=1S/C23H26O10/c1-21-23(33-20-18(32-21)17(27)16(26)14(9-24)30-20)8-12-13(25)7-15(31-21)22(12,23)10-29-19(28)11-5-3-2-4-6-11/h2-6,12,14-18,20,24,26-27H,7-10H2,1H3/t12-,14+,15+,16+,17-,18+,20-,21+,22-,23-/m0/s1 |
| Smiles | C[C@@]12[C@]3(C[C@@H]4[C@]3([C@H](O1)CC4=O)COC(=O)C5=CC=CC=C5)O[C@H]6[C@H](O2)[C@H]([C@@H]([C@H](O6)CO)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Paeonia Lactiflora (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Paeonia Suffruticosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all