[(4S,7S,8S)-4-methyl-2-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-6-yl]methyl acetate
PubChem CID: 11968866
Connections displayed (default: 10).
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| Topological Polar Surface Area | 161.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 791.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(4S,7S,8S)-4-methyl-2-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-6-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | -2.2 |
| Molecular Formula | C19H24O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DHWBTJZWWBYHEM-KPZVBSQOSA-N |
| Fcsp3 | 0.6842105263157895 |
| Logs | -1.63 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.169 |
| Compound Name | [(4S,7S,8S)-4-methyl-2-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-6-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 428.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.132 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 428.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.6951180000000009 |
| Inchi | InChI=1S/C19H24O11/c1-7(21)26-5-8-3-19(2)12-9(16(25)30-19)6-27-17(11(8)12)29-18-15(24)14(23)13(22)10(4-20)28-18/h3,6,10-15,17-18,20,22-24H,4-5H2,1-2H3/t10-,11-,12?,13-,14+,15-,17+,18+,19+/m1/s1 |
| Smiles | CC(=O)OCC1=C[C@]2(C3[C@@H]1[C@@H](OC=C3C(=O)O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asperula Odorata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Daphniphyllum Macropodum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Eucommia Ulmoides (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Galium Aparine (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Galium Verum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Gardenia Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Lasianthus Wallichii (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Paederia Scandens (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Plantago Major (Plant) Rel Props:Source_db:cmaup_ingredients