(+)-3,3'-Bisdemethyltanegool
PubChem CID: 44423052
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| Compound Synonyms | (+)-3,3'-bisdemethyltanegool, CHEMBL436990, 4-((2S,3S,4R)-4-((S)-(3,4-dihydroxyphenyl)-hydroxymethyl)-3-(hydroxymethyl)oxolan-2-yl)benzene-1,2-diol, 4-[(2S,3S,4R)-4-[(S)-(3,4-dihydroxyphenyl)-hydroxymethyl]-3-(hydroxymethyl)oxolan-2-yl]benzene-1,2-diol, (+)-3,3''-bisdemethyltanegool, BDBM50208824 |
|---|---|
| Topological Polar Surface Area | 131.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 434.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | P09917, P12530, P35354 |
| Iupac Name | 4-[(2S,3S,4R)-4-[(S)-(3,4-dihydroxyphenyl)-hydroxymethyl]-3-(hydroxymethyl)oxolan-2-yl]benzene-1,2-diol |
| Prediction Hob | 1.0 |
| Target Id | NPT570, NPT31 |
| Xlogp | 0.6 |
| Molecular Formula | C18H20O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XRDXBFUYROIFCX-FVEFGIFQSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -2.868 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.64 |
| Compound Name | (+)-3,3'-Bisdemethyltanegool |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 348.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 348.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4878762000000005 |
| Inchi | InChI=1S/C18H20O7/c19-7-11-12(17(24)9-1-3-13(20)15(22)5-9)8-25-18(11)10-2-4-14(21)16(23)6-10/h1-6,11-12,17-24H,7-8H2/t11-,12+,17-,18-/m1/s1 |
| Smiles | C1[C@@H]([C@H]([C@H](O1)C2=CC(=C(C=C2)O)O)CO)[C@@H](C3=CC(=C(C=C3)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
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FOUND_INto/from Morinda Angustifolia (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Morinda Citrifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Morinda Coreia (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Morinda Lucida (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Morinda Morindoides (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Morinda Pubescens (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Morinda Reticulata (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Morinda Tinctoria (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Morinda Tomentosa (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Morinda Umbellata (Plant) Rel Props:Reference: