2-[7-methyl-5-oxo-1-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-4-yl]acetic acid
PubChem CID: 5316746
Connections displayed (default: 10).
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| Topological Polar Surface Area | 163.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 568.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 2-[7-methyl-5-oxo-1-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-4-yl]acetic acid |
| Prediction Hob | 0.0 |
| Xlogp | -2.0 |
| Molecular Formula | C17H26O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GOUKNTWZECJCMH-BXMCUSTPSA-N |
| Fcsp3 | 0.8823529411764706 |
| Logs | -0.433 |
| Rotatable Bond Count | 5.0 |
| Logd | -1.551 |
| Compound Name | 2-[7-methyl-5-oxo-1-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-4-yl]acetic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 390.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.153 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 390.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.6892870000000002 |
| Inchi | InChI=1S/C17H26O10/c1-6-2-8(19)12-7(3-10(20)21)5-25-16(11(6)12)27-17-15(24)14(23)13(22)9(4-18)26-17/h6-7,9,11-18,22-24H,2-5H2,1H3,(H,20,21)/t6?,7?,9-,11?,12?,13+,14-,15+,16?,17-/m0/s1 |
| Smiles | CC1CC(=O)C2C1C(OCC2CC(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](O3)CO)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Valeriana Jatamansii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Verbena Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients