(2S,3S,4R,5R,6S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-7-yl]oxy-tetrahydropyran-2-carboxylic acid
PubChem CID: 6479876
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| Compound Synonyms | Apigenin 7-O-.beta.-D-(4'-caffeoyl)glucuronide, (2S,3S,4R,5R,6S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-7-yl]oxy-tetrahydropyran-2-carboxylic acid, 4H-1-Benzopyran-4-one, 7-[[4-O-[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]-.beta.-D-glucopyranuronosyl]oxy]-5-hydroxy-2-(4-hydroxyphenyl)- |
|---|---|
| Topological Polar Surface Area | 230.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3S,4R,5R,6S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Molecular Formula | C30H24O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YFFMODGICWWTDN-JGIKPHQISA-N |
| Fcsp3 | 0.1666666666666666 |
| Logs | -4.677 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.794 |
| Compound Name | (2S,3S,4R,5R,6S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-7-yl]oxy-tetrahydropyran-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 608.117 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 608.117 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 608.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.5321000000000025 |
| Inchi | InChI=1S/C30H24O14/c31-15-5-3-14(4-6-15)21-12-20(35)24-19(34)10-16(11-22(24)42-21)41-30-26(38)25(37)27(28(44-30)29(39)40)43-23(36)8-2-13-1-7-17(32)18(33)9-13/h1-12,25-28,30-34,37-38H,(H,39,40)/b8-2+/t25-,26-,27+,28+,30-/m1/s1 |
| Smiles | C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)OC(=O)/C=C/C5=CC(=C(C=C5)O)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aria Rostellata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Panzerina Lanata (Plant) Rel Props:Source_db:cmaup_ingredients