3-[2,5-dihydroxy-3-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-4,6-dioxo-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexen-1-yl]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID: 101616857
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 263.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C(CCCC2CCCCC2)CC(CC2CCCCC2)C(C)C1C1CCCCC1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))CO)C=O)C=C/C=C/cccccc6))O)))))))O))C=CC6=O))Ccccccc6))O)))))CC=O)O)))))O |
| Heavy Atom Count | 44.0 |
| Classyfire Class | Diarylheptanoids |
| Scaffold Graph Node Level | OC1C(CCCC2CCCCC2)CC(CC2CCCCC2)C(O)C1C1CCCCO1 |
| Classyfire Subclass | Linear diarylheptanoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 3-[2,5-dihydroxy-3-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-4,6-dioxo-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexen-1-yl]-3-(4-hydroxyphenyl)propanoic acid |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -0.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H30O14 |
| Scaffold Graph Node Bond Level | O=C1C(=CC=Cc2ccccc2)C=C(Cc2ccccc2)C(=O)C1C1CCCCO1 |
| Inchi Key | UCXUCVMTWJPTSS-KGDKVMLCSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | safflamin c, safflomin c |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O, CO, COC, c/C=C/C(O)=C1C(=O)CC(=O)C(C)=C1O, cO |
| Compound Name | 3-[2,5-dihydroxy-3-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-4,6-dioxo-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexen-1-yl]-3-(4-hydroxyphenyl)propanoic acid |
| Exact Mass | 614.164 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 614.164 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 614.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C30H30O14/c31-12-19-23(37)25(39)26(40)29(44-19)30(43)27(41)21(17(11-20(35)36)14-4-8-16(33)9-5-14)24(38)22(28(30)42)18(34)10-3-13-1-6-15(32)7-2-13/h1-10,17,19,23,25-26,29,31-34,37-40,43H,11-12H2,(H,35,36)/b10-3+,22-18?/t17?,19-,23-,25+,26-,29-,30?/m1/s1 |
| Smiles | C1=CC(=CC=C1/C=C/C(=C2C(=C(C(=O)C(C2=O)([C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)C(CC(=O)O)C4=CC=C(C=C4)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Carthamus Tinctorius (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729