Princepin
PubChem CID: 46186848
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| Compound Synonyms | Princepin, 4-((3S,3aR,6S,6aR)-6-((2S,3S)-3-(3,4-dihydroxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,3a,4,6,6a-hexahydrofuro(3,4-c)furan-3-yl)benzene-1,2-diol, 4-[(3S,3aR,6S,6aR)-6-[(2S,3S)-3-(3,4-dihydroxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]benzene-1,2-diol, CHEMBL1086906, 571166-69-3 |
|---|---|
| Topological Polar Surface Area | 138.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 753.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 4-[(3S,3aR,6S,6aR)-6-[(2S,3S)-3-(3,4-dihydroxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]benzene-1,2-diol |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C27H26O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RRXDUTVDPLTNBK-FFFFCZNISA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -5.542 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.615 |
| Compound Name | Princepin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 494.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 494.158 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 494.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.435675200000001 |
| Inchi | InChI=1S/C27H26O9/c28-10-24-27(14-2-5-19(30)21(32)8-14)36-23-9-15(3-6-22(23)35-24)26-17-12-33-25(16(17)11-34-26)13-1-4-18(29)20(31)7-13/h1-9,16-17,24-32H,10-12H2/t16-,17-,24-,25+,26+,27-/m0/s1 |
| Smiles | C1[C@H]2[C@H](CO[C@@H]2C3=CC4=C(C=C3)O[C@H]([C@@H](O4)C5=CC(=C(C=C5)O)O)CO)[C@H](O1)C6=CC(=C(C=C6)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Capparis Flavicans (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Joannesia Princeps (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all