24-Methylenecycloartanol, cis-ferulate
PubChem CID: 10793902
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| Compound Synonyms | JBSUVXVGZSMGDJ-UQFIVECLSA-N, 24-Methylenecycloartanol, cis-ferulate, 9,19-Cyclolanostan-3-ol, 24-methylene-, 3-[(2Z)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoate], (3.beta.)- |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 12.6 |
| Molecular Formula | C41H60O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JBSUVXVGZSMGDJ-UQFIVECLSA-N |
| Fcsp3 | 0.7317073170731707 |
| Logs | -7.156 |
| Rotatable Bond Count | 10.0 |
| Logd | 6.456 |
| Compound Name | 24-Methylenecycloartanol, cis-ferulate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 616.449 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 616.449 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 616.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -11.029014066666669 |
| Inchi | InChI=1S/C41H60O4/c1-26(2)27(3)10-11-28(4)30-18-20-39(8)34-16-15-33-37(5,6)35(19-21-40(33)25-41(34,40)23-22-38(30,39)7)45-36(43)17-13-29-12-14-31(42)32(24-29)44-9/h12-14,17,24,26,28,30,33-35,42H,3,10-11,15-16,18-23,25H2,1-2,4-9H3/b17-13-/t28-,30-,33+,34+,35+,38-,39+,40-,41+/m1/s1 |
| Smiles | C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)OC(=O)/C=C\C6=CC(=C(C=C6)O)OC)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Esula (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lycium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ulva Lactuca (Plant) Rel Props:Source_db:cmaup_ingredients