Lactucain C
PubChem CID: 6918760
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| Compound Synonyms | Lactucain C, [(3S,3aR,4S,9aS,9bR)-4-[[(3aR,4S,9aS,9bR)-9-[[2-(4-hydroxyphenyl)acetyl]oxymethyl]-6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl]oxy]-3,6-dimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[8,7-b]furan-9-yl]methyl 2-(4-hydroxyphenyl)acetate, ((3S,3aR,4S,9aS,9bR)-4-(((3aR,4S,9aS,9bR)-9-((2-(4-hydroxyphenyl)acetyl)oxymethyl)-6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno(4,5-b)furan-4-yl)oxy)-3,6-dimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno(8,7-b)furan-9-yl)methyl 2-(4-hydroxyphenyl)acetate, CHEMBL449191, 541547-01-7 |
|---|---|
| Topological Polar Surface Area | 189.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 59.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1930.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(3S,3aR,4S,9aS,9bR)-4-[[(3aR,4S,9aS,9bR)-9-[[2-(4-hydroxyphenyl)acetyl]oxymethyl]-6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl]oxy]-3,6-dimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[8,7-b]furan-9-yl]methyl 2-(4-hydroxyphenyl)acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Molecular Formula | C46H44O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OTYHDULWLBXHKM-DCGOLSQASA-N |
| Fcsp3 | 0.391304347826087 |
| Logs | -4.367 |
| Rotatable Bond Count | 12.0 |
| Logd | 3.888 |
| Compound Name | Lactucain C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 804.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 804.278 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 804.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.261247474576272 |
| Inchi | InChI=1S/C46H44O13/c1-21-13-33(39-23(3)45(53)58-43(39)41-27(17-31(49)37(21)41)19-55-35(51)15-25-5-9-29(47)10-6-25)57-34-14-22(2)38-32(50)18-28(42(38)44-40(34)24(4)46(54)59-44)20-56-36(52)16-26-7-11-30(48)12-8-26/h5-12,17-18,24,33-34,39-44,47-48H,3,13-16,19-20H2,1-2,4H3/t24-,33-,34-,39+,40+,41-,42-,43-,44-/m0/s1 |
| Smiles | C[C@H]1[C@@H]2[C@H](CC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)COC(=O)CC4=CC=C(C=C4)O)C)O[C@H]5CC(=C6[C@@H]([C@@H]7[C@@H]5C(=C)C(=O)O7)C(=CC6=O)COC(=O)CC8=CC=C(C=C8)O)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lactuca Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all