(1R,2S,3S,7S,8R,9S,13R,14S,15R,16R)-3,8,14,15-tetrahydroxy-2,6,13,16-tetramethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-5-ene-4,11-dione
PubChem CID: 46878941
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| Compound Synonyms | CHEMBL1080174 |
|---|---|
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 717.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,2S,3S,7S,8R,9S,13R,14S,15R,16R)-3,8,14,15-tetrahydroxy-2,6,13,16-tetramethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-5-ene-4,11-dione |
| Prediction Hob | 1.0 |
| Xlogp | -0.6 |
| Molecular Formula | C19H26O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KBBRVTNGCNCUCX-GZKGTQTLSA-N |
| Fcsp3 | 0.7894736842105263 |
| Logs | -3.679 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.557 |
| Compound Name | (1R,2S,3S,7S,8R,9S,13R,14S,15R,16R)-3,8,14,15-tetrahydroxy-2,6,13,16-tetramethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadec-5-ene-4,11-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 366.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 366.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 366.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7589420000000007 |
| Inchi | InChI=1S/C19H26O7/c1-6-5-8(20)15(24)18(3)9(6)12(22)16-19(4)10(17(25)26-16)7(2)11(21)13(23)14(18)19/h5,7,9-16,21-24H,1-4H3/t7-,9-,10?,11+,12-,13+,14-,15-,16-,18+,19+/m1/s1 |
| Smiles | C[C@H]1[C@@H]([C@@H]([C@@H]2[C@@]3([C@@H]([C@H]([C@@H]4[C@]2(C1C(=O)O4)C)O)C(=CC(=O)[C@H]3O)C)C)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eurycoma Longifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eurycoma Sp (Plant) Rel Props:Source_db:cmaup_ingredients