[(2S,4R,4aR,6S,7R,8aS)-4,6-dihydroxy-4a-methyl-1-methylidene-7-propan-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID: 42603559
Connections displayed (default: 10).
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| Topological Polar Surface Area | 107.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 673.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2S,4R,4aR,6S,7R,8aS)-4,6-dihydroxy-4a-methyl-1-methylidene-7-propan-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C24H32O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RWJSJBMIRBOLPS-YEIYPFMPSA-N |
| Fcsp3 | 0.5416666666666666 |
| Logs | -4.031 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.608 |
| Compound Name | [(2S,4R,4aR,6S,7R,8aS)-4,6-dihydroxy-4a-methyl-1-methylidene-7-propan-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 416.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 416.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.4264868 |
| Inchi | InChI=1S/C24H32O6/c1-13(2)16-10-17-14(3)21(11-22(28)24(17,4)12-20(16)27)30-23(29)8-6-15-5-7-18(25)19(26)9-15/h5-9,13,16-17,20-22,25-28H,3,10-12H2,1-2,4H3/b8-6+/t16-,17+,20+,21+,22-,24-/m1/s1 |
| Smiles | CC(C)[C@H]1C[C@H]2C(=C)[C@H](C[C@H]([C@@]2(C[C@@H]1O)C)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Karakolicum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Coriaria Myrtifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pteris Multifida (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Swietenia Mahagoni (Plant) Rel Props:Source_db:cmaup_ingredients