schisantherin L
PubChem CID: 44567624
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | schisantherin L, CHEMBL465719 |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 832.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(11S,12S,13R,14S)-14-hydroxy-3,22-dimethoxy-12,13-dimethyl-5,7,18,20-tetraoxapentacyclo[13.7.0.02,10.04,8.017,21]docosa-1(22),2,4(8),9,15,17(21)-hexaen-11-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C27H30O9 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JTLHKPZZCOQRTA-LYFNIGRZSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -4.603 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.819 |
| Compound Name | schisantherin L |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 498.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 498.189 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 498.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.714040266666669 |
| Inchi | InChI=1S/C27H30O9/c1-7-12(2)27(29)36-22-14(4)13(3)21(28)15-8-17-23(34-10-32-17)25(30-5)19(15)20-16(22)9-18-24(26(20)31-6)35-11-33-18/h7-9,13-14,21-22,28H,10-11H2,1-6H3/b12-7-/t13-,14+,21+,22+/m1/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@H]1[C@H]([C@H]([C@@H](C2=CC3=C(C(=C2C4=C(C5=C(C=C14)OCO5)OC)OC)OCO3)O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kadsura Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Kadsura Coccinea (Plant) Rel Props:Source_db:cmaup_ingredients