(1S,2S,5S,6R,9R,11R,12R)-12-[2-(furan-3-yl)-2-hydroxyethyl]-5,6,9-trihydroxy-11-methyl-8,14-dioxatetracyclo[7.6.0.01,6.02,12]pentadecan-13-one
PubChem CID: 145977172
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| Compound Synonyms | CHEMBL4207000 |
|---|---|
| Topological Polar Surface Area | 130.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 685.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,2S,5S,6R,9R,11R,12R)-12-[2-(furan-3-yl)-2-hydroxyethyl]-5,6,9-trihydroxy-11-methyl-8,14-dioxatetracyclo[7.6.0.01,6.02,12]pentadecan-13-one |
| Prediction Hob | 1.0 |
| Xlogp | -0.8 |
| Molecular Formula | C20H26O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IUTBXSWMWCPQMR-IRSUCFPRSA-N |
| Fcsp3 | 0.75 |
| Logs | -3.235 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.589 |
| Compound Name | (1S,2S,5S,6R,9R,11R,12R)-12-[2-(furan-3-yl)-2-hydroxyethyl]-5,6,9-trihydroxy-11-methyl-8,14-dioxatetracyclo[7.6.0.01,6.02,12]pentadecan-13-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 394.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 394.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7407468571428584 |
| Inchi | InChI=1S/C20H26O8/c1-11-6-20(25)18-9-27-16(23)17(11,7-13(21)12-4-5-26-8-12)14(18)2-3-15(22)19(18,24)10-28-20/h4-5,8,11,13-15,21-22,24-25H,2-3,6-7,9-10H2,1H3/t11-,13?,14-,15+,17-,18-,19-,20-/m1/s1 |
| Smiles | C[C@@H]1C[C@@]2([C@]34COC(=O)[C@]1([C@H]3CC[C@@H]([C@@]4(CO2)O)O)CC(C5=COC=C5)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Teucrium Yemense (Plant) Rel Props:Source_db:cmaup_ingredients