schisantherin Q
PubChem CID: 44567620
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | schisantherin Q, CHEMBL517629 |
|---|---|
| Topological Polar Surface Area | 92.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 657.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (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-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C22H22O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SEBKCRYGYKNELU-KEYDSSBGSA-N |
| Fcsp3 | 0.4090909090909091 |
| Logs | -4.234 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.366 |
| Compound Name | schisantherin Q |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 414.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.131 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 414.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.532642000000002 |
| Inchi | InChI=1S/C22H22O8/c1-9-10(2)18(24)12-6-14-20(30-8-28-14)22(26-4)16(12)15-11(17(9)23)5-13-19(21(15)25-3)29-7-27-13/h5-6,9-10,17,23H,7-8H2,1-4H3/t9-,10+,17+/m1/s1 |
| Smiles | C[C@@H]1[C@@H](C(=O)C2=CC3=C(C(=C2C4=C(C5=C(C=C4[C@H]1O)OCO5)OC)OC)OCO3)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kadsura Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients