[(8S,9S,10S,11R)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-8-[(E)-3-phenylprop-2-enoyl]-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] benzoate
PubChem CID: 45273540
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL541512 |
|---|---|
| Topological Polar Surface Area | 119.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(8S,9S,10S,11R)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-8-[(E)-3-phenylprop-2-enoyl]-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 7.1 |
| Molecular Formula | C39H38O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZMHHYYIXOWWUKL-VGRRBQHDSA-N |
| Fcsp3 | 0.282051282051282 |
| Logs | -5.166 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.753 |
| Compound Name | [(8S,9S,10S,11R)-9-hydroxy-3,4,5,19-tetramethoxy-9,10-dimethyl-8-[(E)-3-phenylprop-2-enoyl]-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 666.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 666.246 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 666.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -8.117631579591839 |
| Inchi | InChI=1S/C39H38O10/c1-22-33(49-38(41)24-15-11-8-12-16-24)26-20-29-35(48-21-47-29)37(46-6)31(26)30-25(19-28(43-3)34(44-4)36(30)45-5)32(39(22,2)42)27(40)18-17-23-13-9-7-10-14-23/h7-20,22,32-33,42H,21H2,1-6H3/b18-17+/t22-,32+,33+,39-/m0/s1 |
| Smiles | C[C@H]1[C@H](C2=CC3=C(C(=C2C4=C(C(=C(C=C4[C@@H]([C@@]1(C)O)C(=O)/C=C/C5=CC=CC=C5)OC)OC)OC)OC)OCO3)OC(=O)C6=CC=CC=C6 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chrysolaena Propinqua (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Drynaria Propinqua (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Schisandra Arisanensis (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Schisandra Chinensis (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Schisandra Glaucescens (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Schisandra Grandiflora (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Schisandra Henryi (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Schisandra Lancifolia (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Schisandra Micrantha (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Schisandra Neglecta (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Schisandra Nigra (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Schisandra Propinqua (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Schisandra Rubriflora (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Schisandra Sphaerandra (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Schisandra Sphenanthera (Plant) Rel Props:Reference: