(2S)-9,10,11-trihydroxy-2-(4-hydroxyphenyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydro-[1]benzofuro[6,7-c]isochromen-7-one
PubChem CID: 76317497
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| Compound Synonyms | CHEMBL3109432 |
|---|---|
| Topological Polar Surface Area | 216.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 913.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2S)-9,10,11-trihydroxy-2-(4-hydroxyphenyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydro-[1]benzofuro[6,7-c]isochromen-7-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C27H24O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BNHQQRPAHBTLKE-WVMNOISCSA-N |
| Fcsp3 | 0.2962962962962963 |
| Logs | -4.633 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.012 |
| Compound Name | (2S)-9,10,11-trihydroxy-2-(4-hydroxyphenyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydro-[1]benzofuro[6,7-c]isochromen-7-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 556.122 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 556.122 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 556.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.3159512000000015 |
| Inchi | InChI=1S/C27H24O13/c28-8-17-21(32)23(34)24(35)27(40-17)39-15-7-16-19(18-12(26(36)38-16)5-13(30)20(31)22(18)33)25-11(15)6-14(37-25)9-1-3-10(29)4-2-9/h1-5,7,14,17,21,23-24,27-35H,6,8H2/t14-,17+,21+,23-,24+,27+/m0/s1 |
| Smiles | C1[C@H](OC2=C3C(=CC(=C21)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC(=O)C5=CC(=C(C(=C53)O)O)O)C6=CC=C(C=C6)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fallopia Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients