Altaicalarin D
PubChem CID: 46186621
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | ALTAICALARIN D, ((1S,2S,3R,4S,6S)-4-acetyloxy-3-(4-(3,3-dimethyloxiran-2-yl)-3-((Z)-2-methylbut-2-enoyl)oxybut-1-en-2-yl)-6-methyl-5-oxo-7-oxabicyclo(4.1.0)heptan-2-yl) (Z)-2-methylbut-2-enoate, [(1S,2S,3R,4S,6S)-4-acetyloxy-3-[4-(3,3-dimethyloxiran-2-yl)-3-[(Z)-2-methylbut-2-enoyl]oxybut-1-en-2-yl]-6-methyl-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl] (Z)-2-methylbut-2-enoate, CHEMBL1087160 |
|---|---|
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(1S,2S,3R,4S,6S)-4-acetyloxy-3-[4-(3,3-dimethyloxiran-2-yl)-3-[(Z)-2-methylbut-2-enoyl]oxybut-1-en-2-yl]-6-methyl-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.6 |
| Molecular Formula | C27H36O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VMZMBTIZKOPION-LAFIFDADSA-N |
| Fcsp3 | 0.6296296296296297 |
| Logs | -3.629 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.687 |
| Compound Name | Altaicalarin D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 504.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 504.236 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 504.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.450671200000002 |
| Inchi | InChI=1S/C27H36O9/c1-10-13(3)24(30)33-17(12-18-26(7,8)35-18)15(5)19-20(32-16(6)28)22(29)27(9)23(36-27)21(19)34-25(31)14(4)11-2/h10-11,17-21,23H,5,12H2,1-4,6-9H3/b13-10-,14-11-/t17?,18?,19-,20-,21-,23-,27+/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@H]1[C@H]([C@@H](C(=O)[C@@]2([C@H]1O2)C)OC(=O)C)C(=C)C(CC3C(O3)(C)C)OC(=O)/C(=C\C)/C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ligularia Altaica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all