[(3R,4aS,6S,6aS,7R,10aR,10bR)-7-hydroxy-7-(hydroxymethyl)-4a,6a,10b-trimethyl-2'-oxospiro[1,2,5,6,8,9,10,10a-octahydrobenzo[f]chromene-3,4'-oxolane]-6-yl] (E)-3-phenylprop-2-enoate
PubChem CID: 50908028
Connections displayed (default: 10).
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| Topological Polar Surface Area | 102.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 911.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(3R,4aS,6S,6aS,7R,10aR,10bR)-7-hydroxy-7-(hydroxymethyl)-4a,6a,10b-trimethyl-2'-oxospiro[1,2,5,6,8,9,10,10a-octahydrobenzo[f]chromene-3,4'-oxolane]-6-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.6 |
| Molecular Formula | C29H38O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HAXXAUGQIKCLFE-YNPJLNQOSA-N |
| Fcsp3 | 0.6551724137931034 |
| Logs | -0.305 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.041 |
| Compound Name | [(3R,4aS,6S,6aS,7R,10aR,10bR)-7-hydroxy-7-(hydroxymethyl)-4a,6a,10b-trimethyl-2'-oxospiro[1,2,5,6,8,9,10,10a-octahydrobenzo[f]chromene-3,4'-oxolane]-6-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 498.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 498.262 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 498.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.980152533333334 |
| Inchi | InChI=1S/C29H38O7/c1-25-14-15-28(17-24(32)34-19-28)36-26(25,2)16-22(27(3)21(25)10-7-13-29(27,33)18-30)35-23(31)12-11-20-8-5-4-6-9-20/h4-6,8-9,11-12,21-22,30,33H,7,10,13-19H2,1-3H3/b12-11+/t21-,22+,25-,26+,27+,28-,29+/m1/s1 |
| Smiles | C[C@]12CC[C@]3(CC(=O)OC3)O[C@]1(C[C@@H]([C@@]4([C@@H]2CCC[C@@]4(CO)O)C)OC(=O)/C=C/C5=CC=CC=C5)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cirsium Setosum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Maackia Amurensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Senna Alexandrina (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Uncaria Lanosa (Plant) Rel Props:Source_db:cmaup_ingredients