Chiricanine B
PubChem CID: 11346998
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| Compound Synonyms | Chiricanine B, (3S)-2,2-dimethyl-7-((E)-2-phenylethenyl)-3,4-dihydrochromene-3,5-diol, (3S)-2,2-dimethyl-7-[(E)-2-phenylethenyl]-3,4-dihydrochromene-3,5-diol, CHEMBL471285, 350593-31-6 |
|---|---|
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 397.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-2,2-dimethyl-7-[(E)-2-phenylethenyl]-3,4-dihydrochromene-3,5-diol |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C19H20O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HSGNBZVGNHDAMS-BLGFXRMMSA-N |
| Fcsp3 | 0.2631578947368421 |
| Logs | -3.175 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.813 |
| Compound Name | Chiricanine B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 296.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 296.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 296.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.368305563636364 |
| Inchi | InChI=1S/C19H20O3/c1-19(2)18(21)12-15-16(20)10-14(11-17(15)22-19)9-8-13-6-4-3-5-7-13/h3-11,18,20-21H,12H2,1-2H3/b9-8+/t18-/m0/s1 |
| Smiles | CC1([C@H](CC2=C(C=C(C=C2O1)/C=C/C3=CC=CC=C3)O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lonchocarpus Chiricanus (Plant) Rel Props:Source_db:cmaup_ingredients