3-O-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] 1-O-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] propanedioate
PubChem CID: 5320846
Connections displayed (default: 10).
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| Topological Polar Surface Area | 250.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 967.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 3-O-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] 1-O-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] propanedioate |
| Prediction Hob | 0.0 |
| Xlogp | 0.2 |
| Molecular Formula | C24H22O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GFEDXTCTEYKKLQ-UJKBSQBPSA-N |
| Fcsp3 | 0.2916666666666667 |
| Logs | -3.979 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.12 |
| Compound Name | 3-O-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] 1-O-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] propanedioate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 550.096 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 550.096 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 550.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7636247435897463 |
| Inchi | InChI=1S/C24H22O15/c25-7-14-18(32)20(34)21(35)24(37-14)39-16(31)6-15(30)38-23-19(33)17-12(29)4-9(26)5-13(17)36-22(23)8-1-2-10(27)11(28)3-8/h1-5,14,18,20-21,24-29,32,34-35H,6-7H2/t14-,18-,20+,21-,24+/m1/s1 |
| Smiles | C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC(=O)CC(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Callitris Drummondii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Capuronianthus Mahafalensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Cardiospermum Hirsutum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Lysimachia Christinae (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Pyrola Decorata (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Solanum Olgae (Plant) Rel Props:Source_db:cmaup_ingredients