Tupichinol A
PubChem CID: 637885
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| Compound Synonyms | Tupichinol A, 497142-88-8, (2R,3R)-2-(4-hydroxyphenyl)-7-methoxy-8-methyl-3,4-dihydro-2H-chromen-3-ol, (2R,3R)-2-(4-Hydroxyphenyl)-7-methoxy-8-methylchroman-3-ol, starbld0001757, CHEMBL464202, SCHEMBL25192306, CHEBI:185008, DTXSID101043589, HY-N7481, LMPK12020006, AKOS040762460, DA-78702, CS-0129896, Q44167222 |
|---|---|
| Topological Polar Surface Area | 58.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 340.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,3R)-2-(4-hydroxyphenyl)-7-methoxy-8-methyl-3,4-dihydro-2H-chromen-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C17H18O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PSCVPMJLJOIQKC-RHSMWYFYSA-N |
| Fcsp3 | 0.2941176470588235 |
| Logs | -3.448 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.921 |
| Compound Name | Tupichinol A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 286.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 286.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6826845428571424 |
| Inchi | InChI=1S/C17H18O4/c1-10-15(20-2)8-5-12-9-14(19)17(21-16(10)12)11-3-6-13(18)7-4-11/h3-8,14,17-19H,9H2,1-2H3/t14-,17-/m1/s1 |
| Smiles | CC1=C(C=CC2=C1O[C@@H]([C@@H](C2)O)C3=CC=C(C=C3)O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tupistra Chinensis (Plant) Rel Props:Source_db:npass_chem_all