4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-((2-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranosyl)oxy)-
PubChem CID: 5488619
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 76343-90-3, CHEMBL444191, 4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-((2-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranosyl)oxy)-, SCHEMBL12470746, DTXSID40997708, (2S,3R,4S,5S,6R)-2-((5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl)oxy)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl 3,4,5-trihydroxybenzoate, (2S,3R,4S,5S,6R)-2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3,4,5-trihydroxybenzoate, BDBM50004199, [(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate, PD186083, 5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-3-yl 2-O-(3,4,5-trihydroxybenzoyl)hexopyranoside |
|---|---|
| Topological Polar Surface Area | 253.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | P47820, P34913, n.a. |
| Iupac Name | [(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Target Id | NPT862 |
| Xlogp | 1.9 |
| Molecular Formula | C28H24O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UWIQWJHBYRTKAL-KQOASZHBSA-N |
| Fcsp3 | 0.2142857142857142 |
| Logs | -4.619 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.529 |
| Compound Name | 4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-((2-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranosyl)oxy)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 600.112 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 600.112 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 600.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.298611651162793 |
| Inchi | InChI=1S/C28H24O15/c29-9-18-21(36)23(38)26(42-27(39)11-5-15(33)20(35)16(34)6-11)28(41-18)43-25-22(37)19-14(32)7-13(31)8-17(19)40-24(25)10-1-3-12(30)4-2-10/h1-8,18,21,23,26,28-36,38H,9H2/t18-,21-,23+,26-,28+/m1/s1 |
| Smiles | C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acridocarpus Vivy (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Diospyros Kaki (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Euphorbia Humifusa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Persicaria Lapathifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Polygonum Lapathifolium (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Syneilesis Palmata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Uncaria Donisii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all