kadsuralignan I
PubChem CID: 44445502
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| Compound Synonyms | kadsuralignan I, CHEMBL400291 |
|---|---|
| Topological Polar Surface Area | 92.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 770.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(9R,10R,11R)-11-hydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-3-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Molecular Formula | C27H32O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YWWMZTMLSGNGCL-BXWLTUNCSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -6.302 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.043 |
| Compound Name | kadsuralignan I |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 484.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 484.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.845593285714287 |
| Inchi | InChI=1S/C27H32O8/c1-8-13(2)27(29)35-26-20-16(10-18(30-5)23(26)31-6)9-14(3)15(4)22(28)17-11-19-24(34-12-33-19)25(32-7)21(17)20/h8,10-11,14-15,22,28H,9,12H2,1-7H3/b13-8+/t14-,15-,22-/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)OC1=C2C(=CC(=C1OC)OC)C[C@H]([C@H]([C@H](C3=CC4=C(C(=C32)OC)OCO4)O)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kadsura Coccinea (Plant) Rel Props:Source_db:cmaup_ingredients