(E)-1-[(8S,9R,10R)-3,9-dihydroxy-4,5,19-trimethoxy-10-methyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl]-2-methylbut-2-en-1-one
PubChem CID: 46883434
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| Compound Synonyms | CHEMBL1079711 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 755.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (E)-1-[(8S,9R,10R)-3,9-dihydroxy-4,5,19-trimethoxy-10-methyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl]-2-methylbut-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C26H30O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AEBDJASMVJXWIR-JJXKJSPDSA-N |
| Fcsp3 | 0.4230769230769231 |
| Logs | -4.341 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.121 |
| Compound Name | (E)-1-[(8S,9R,10R)-3,9-dihydroxy-4,5,19-trimethoxy-10-methyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl]-2-methylbut-2-en-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 470.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 470.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.542288070588237 |
| Inchi | InChI=1S/C26H30O8/c1-7-12(2)21(27)20-15-10-16(30-4)24(31-5)23(29)19(15)18-14(8-13(3)22(20)28)9-17-25(26(18)32-6)34-11-33-17/h7,9-10,13,20,22,28-29H,8,11H2,1-6H3/b12-7+/t13-,20-,22-/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)[C@@H]1[C@@H]([C@@H](CC2=CC3=C(C(=C2C4=C(C(=C(C=C14)OC)OC)O)OC)OCO3)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Arisanensis (Plant) Rel Props:Source_db:cmaup_ingredients