4beta-Hydroxyobovatachromene
PubChem CID: 44257164
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| Compound Synonyms | 4beta-Hydroxyobovatachromene, (2R,3S,4S)-2-(4-hydroxyphenyl)-5-methoxy-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-h]chromene-3,4-diol, (2R,3S,4S)-2-(4-hydroxyphenyl)-5-methoxy-8,8-dimethyl-3,4-dihydro-2H-pyrano(2,3-h)chromene-3,4-diol, 4b-Hydroxyobovatachromene, CHEBI:230551, LMPK12020213, 76265-10-6 |
|---|---|
| Topological Polar Surface Area | 88.4 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 555.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2R,3S,4S)-2-(4-hydroxyphenyl)-5-methoxy-8,8-dimethyl-3,4-dihydro-2H-pyrano[2,3-h]chromene-3,4-diol |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C21H22O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GUGLXICOVCCFRU-GBESFXJTSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.252 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.33 |
| Compound Name | 4beta-Hydroxyobovatachromene |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 370.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 370.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7634750888888893 |
| Inchi | InChI=1S/C21H22O6/c1-21(2)9-8-13-14(27-21)10-15(25-3)16-17(23)18(24)19(26-20(13)16)11-4-6-12(22)7-5-11/h4-10,17-19,22-24H,1-3H3/t17-,18-,19+/m0/s1 |
| Smiles | CC1(C=CC2=C3C(=C(C=C2O1)OC)[C@@H]([C@@H]([C@H](O3)C4=CC=C(C=C4)O)O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Sphenanthera (Plant) Rel Props:Source_db:cmaup_ingredients