Lactucopicrin 15-oxalate
PubChem CID: 102242110
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| Compound Synonyms | Lactucopicrin 15-oxalate, Lactucopicrin-15-oxalate, 303130-75-8, 15-oxalyllactucopicrin, CHEBI:90280, DTXSID401099662, NS00094058, Q27162445, {[(3aR,4S,9aS,9bR)-4-{[(4-hydroxyphenyl)acetyl]oxy}-6-methyl-3-methylidene-2,7-dioxo-2,3,3a,4,5,7,9a,9b-octahydroazuleno[4,5-b]furan-9-yl]methoxy}(oxo)acetic acid, 1-[[(3aR,4S,9aS,9bR)-2,3,3a,4,5,7,9a,9b-Octahydro-4-[[2-(4-hydroxyphenyl)acetyl]oxy]-6-methyl-3-methylene-2,7-dioxoazuleno[4,5-b]furan-9-yl]methyl] ethanedioate |
|---|---|
| Topological Polar Surface Area | 154.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 2-[[(3aR,4S,9aS,9bR)-4-[2-(4-hydroxyphenyl)acetyl]oxy-6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[8,7-b]furan-9-yl]methoxy]-2-oxoacetic acid |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 1.6 |
| Is Pains | False |
| Molecular Formula | C25H22O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AUULYUITRYGGJX-XGARDCMYSA-N |
| Fcsp3 | 0.32 |
| Rotatable Bond Count | 8.0 |
| Compound Name | Lactucopicrin 15-oxalate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 482.121 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 482.121 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 482.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4568913428571446 |
| Inchi | InChI=1S/C25H22O10/c1-11-7-17(34-18(28)8-13-3-5-15(26)6-4-13)20-12(2)24(31)35-22(20)21-14(9-16(27)19(11)21)10-33-25(32)23(29)30/h3-6,9,17,20-22,26H,2,7-8,10H2,1H3,(H,29,30)/t17-,20+,21-,22-/m0/s1 |
| Smiles | CC1=C2[C@@H]([C@@H]3[C@@H]([C@H](C1)OC(=O)CC4=CC=C(C=C4)O)C(=C)C(=O)O3)C(=CC2=O)COC(=O)C(=O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cichorium Intybus (Plant) Rel Props:Source_db:cmaup_ingredients