Arisanschinin M
PubChem CID: 71521607
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| Compound Synonyms | Arisanschinin M, (10R,13R,22S,23S)-10-((2R)-1-hydroxypropan-2-yl)-16,17,18-trimethoxy-10,22,23-trimethyl-4,6,9,12-tetraoxapentacyclo(11.7.3.03,7.08,20.014,19)tricosa-1,3(7),8(20),14,16,18-hexaen-11-one, (10R,13R,22S,23S)-10-[(2R)-1-hydroxypropan-2-yl]-16,17,18-trimethoxy-10,22,23-trimethyl-4,6,9,12-tetraoxapentacyclo[11.7.3.03,7.08,20.014,19]tricosa-1,3(7),8(20),14,16,18-hexaen-11-one, CHEMBL2313593 |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 823.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (10R,13R,22S,23S)-10-[(2R)-1-hydroxypropan-2-yl]-16,17,18-trimethoxy-10,22,23-trimethyl-4,6,9,12-tetraoxapentacyclo[11.7.3.03,7.08,20.014,19]tricosa-1,3(7),8(20),14,16,18-hexaen-11-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.7 |
| Molecular Formula | C28H34O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GHEBHJULQBRZNT-RKZUNUFISA-N |
| Fcsp3 | 0.5357142857142857 |
| Logs | -5.675 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.597 |
| Compound Name | Arisanschinin M |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 514.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 514.22 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 514.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.920240200000002 |
| Inchi | InChI=1S/C28H34O9/c1-13-8-16-9-19-24(35-12-34-19)26-20(16)21-17(10-18(31-5)23(32-6)25(21)33-7)22(15(13)3)36-27(30)28(4,37-26)14(2)11-29/h9-10,13-15,22,29H,8,11-12H2,1-7H3/t13-,14+,15-,22+,28+/m0/s1 |
| Smiles | C[C@H]1CC2=CC3=C(C4=C2C5=C(C(=C(C=C5[C@@H]([C@H]1C)OC(=O)[C@@](O4)(C)[C@H](C)CO)OC)OC)OC)OCO3 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Arisanensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Schisandra Sphenanthera (Plant) Rel Props:Source_db:cmaup_ingredients