Jezonocinol B
PubChem CID: 23634534
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| Compound Synonyms | jezonocinol B, (2R,3S,8S,9S)-2,8-bis(3,4-dihydroxyphenyl)-9-(3,5-dihydroxyphenyl)-3,4,8,9-tetrahydro-2H-furo[2,3-h]chromene-3,5-diol, (2R,3S,8S,9S)-2,8-bis(3,4-dihydroxyphenyl)-9-(3,5-dihydroxyphenyl)-3,4,8,9-tetrahydro-2H-furo(2,3-h)chromene-3,5-diol, CHEMBL253154 |
|---|---|
| Topological Polar Surface Area | 180.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 835.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2R,3S,8S,9S)-2,8-bis(3,4-dihydroxyphenyl)-9-(3,5-dihydroxyphenyl)-3,4,8,9-tetrahydro-2H-furo[2,3-h]chromene-3,5-diol |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C29H24O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BCIBEYSHPVFKBY-FRRISVFZSA-N |
| Fcsp3 | 0.1724137931034483 |
| Logs | -3.97 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.863 |
| Compound Name | Jezonocinol B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 532.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 532.137 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 532.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.835290815384616 |
| Inchi | InChI=1S/C29H24O10/c30-15-5-14(6-16(31)9-15)25-26-24(38-28(25)13-2-4-19(33)22(36)8-13)11-20(34)17-10-23(37)27(39-29(17)26)12-1-3-18(32)21(35)7-12/h1-9,11,23,25,27-28,30-37H,10H2/t23-,25-,27+,28+/m0/s1 |
| Smiles | C1[C@@H]([C@H](OC2=C1C(=CC3=C2[C@@H]([C@H](O3)C4=CC(=C(C=C4)O)O)C5=CC(=CC(=C5)O)O)O)C6=CC(=C(C=C6)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Picea Jezoensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all