2-[[(2S,3S,8S,9S)-2,9-bis(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4,8,9-tetrahydro-2H-furo[2,3-h]chromen-8-yl]methyl]benzene-1,3,5-triol
PubChem CID: 163014085
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| Topological Polar Surface Area | 201.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 880.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 2-[[(2S,3S,8S,9S)-2,9-bis(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4,8,9-tetrahydro-2H-furo[2,3-h]chromen-8-yl]methyl]benzene-1,3,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C30H26O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HLOYODWMNGTCGH-WLIZDUGGSA-N |
| Fcsp3 | 0.2 |
| Logs | -3.54 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.578 |
| Compound Name | 2-[[(2S,3S,8S,9S)-2,9-bis(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4,8,9-tetrahydro-2H-furo[2,3-h]chromen-8-yl]methyl]benzene-1,3,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 562.148 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 562.148 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 562.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.68923813170732 |
| Inchi | InChI=1S/C30H26O11/c31-14-7-19(34)15(20(35)8-14)10-25-27(12-1-3-17(32)22(37)5-12)28-26(40-25)11-21(36)16-9-24(39)29(41-30(16)28)13-2-4-18(33)23(38)6-13/h1-8,11,24-25,27,29,31-39H,9-10H2/t24-,25-,27+,29-/m0/s1 |
| Smiles | C1[C@@H]([C@@H](OC2=C1C(=CC3=C2[C@@H]([C@@H](O3)CC4=C(C=C(C=C4O)O)O)C5=CC(=C(C=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 Uncaria Gambir (Plant) Rel Props:Source_db:cmaup_ingredients