Tatarinoid C
PubChem CID: 46848159
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| Compound Synonyms | TATARINOID C, CHEMBL1165409 |
|---|---|
| Topological Polar Surface Area | 75.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 412.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2R)-1,1-bis(2,4,5-trimethoxyphenyl)propan-2-ol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Is Pains | False |
| Molecular Formula | C21H28O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FJJBIBNVGUIBAM-GFCCVEGCSA-N |
| Fcsp3 | 0.4285714285714285 |
| Rotatable Bond Count | 9.0 |
| Compound Name | Tatarinoid C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 392.184 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 392.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 392.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.018620457142857 |
| Inchi | InChI=1S/C21H28O7/c1-12(22)21(13-8-17(25-4)19(27-6)10-15(13)23-2)14-9-18(26-5)20(28-7)11-16(14)24-3/h8-12,21-22H,1-7H3/t12-/m1/s1 |
| Smiles | C[C@H](C(C1=CC(=C(C=C1OC)OC)OC)C2=CC(=C(C=C2OC)OC)OC)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acorus Tatarinowii (Plant) Rel Props:Source_db:cmaup_ingredients