5-[(2S,3R,4S,5R)-4-[(2S,3S)-3-[(2R,3R)-3-(3,5-dihydroxyphenyl)-7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2,5-bis(4-hydroxyphenyl)oxolan-3-yl]benzene-1,3-diol
PubChem CID: 44427222
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| Compound Synonyms | CHEMBL397488 |
|---|---|
| Topological Polar Surface Area | 230.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 69.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1640.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | n.a. |
| Iupac Name | 5-[(2S,3R,4S,5R)-4-[(2S,3S)-3-[(2R,3R)-3-(3,5-dihydroxyphenyl)-7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2,5-bis(4-hydroxyphenyl)oxolan-3-yl]benzene-1,3-diol |
| Prediction Hob | 0.0 |
| Xlogp | 8.8 |
| Molecular Formula | C56H44O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | INNCSLAJOWLWJY-DTHXJHJPSA-N |
| Fcsp3 | 0.1428571428571428 |
| Logs | -4.123 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.182 |
| Compound Name | 5-[(2S,3R,4S,5R)-4-[(2S,3S)-3-[(2R,3R)-3-(3,5-dihydroxyphenyl)-7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2,5-bis(4-hydroxyphenyl)oxolan-3-yl]benzene-1,3-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 924.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 924.278 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 924.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -11.124403608695655 |
| Inchi | InChI=1S/C56H44O13/c57-34-9-1-27(2-10-34)52-47(31-17-38(61)23-39(62)18-31)44-21-33(22-45(66)56(44)69-52)48-50-43(25-42(65)26-46(50)67-53(48)28-3-11-35(58)12-4-28)51-49(32-19-40(63)24-41(64)20-32)54(29-5-13-36(59)14-6-29)68-55(51)30-7-15-37(60)16-8-30/h1-26,47-49,51-55,57-66H/t47-,48+,49+,51-,52+,53-,54-,55+/m1/s1 |
| Smiles | C1=CC(=CC=C1[C@@H]2[C@H]([C@H]([C@@H](O2)C3=CC=C(C=C3)O)C4=C5[C@@H]([C@H](OC5=CC(=C4)O)C6=CC=C(C=C6)O)C7=CC8=C(C(=C7)O)O[C@H]([C@@H]8C9=CC(=CC(=C9)O)O)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)O |
| Nring | 11.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Caragana Sinica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Caragana Stenophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Carex Kobomugi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all