Carthamone
PubChem CID: 5281241
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| Compound Synonyms | Carthamone, C08598, 5-hydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexa-3,5-diene-1,2-dione, AC1NQY96, CHEBI:3439, Q27106079, 5-hydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,2-benzoquinone |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 191.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C(C)CCC2CCCCC2)C(CC2CCCCC2)C1C |
| Np Classifier Class | Chalcones |
| Deep Smiles | OC[C@H]O[C@@H]OC=CC=O)/C=C/cccccc6))O))))))))C=CC=O)C6=O))))O)))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Scaffold Graph Node Level | OC1CCC(C(O)CCC2CCCCC2)C(OC2CCCCO2)C1O |
| Classyfire Subclass | Hydroxycinnamic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 850.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 5-hydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexa-3,5-diene-1,2-dione |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -0.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H20O11 |
| Scaffold Graph Node Bond Level | O=C1C=CC(C(=O)C=Cc2ccccc2)=C(OC2CCCCO2)C1=O |
| Inchi Key | YQNGUUQYDSHYMO-MVAXXSNXSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | carthamone |
| Esol Class | Soluble |
| Functional Groups | CO, c/C=C/C(=O)C1=C(O[C@@H](C)OC)C(=O)C(=O)C=C1O, cO |
| Compound Name | Carthamone |
| Exact Mass | 448.101 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.101 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 448.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C21H20O11/c22-8-14-17(28)18(29)19(30)21(31-14)32-20-15(12(25)7-13(26)16(20)27)11(24)6-3-9-1-4-10(23)5-2-9/h1-7,14,17-19,21-23,25,28-30H,8H2/b6-3+/t14-,17-,18+,19-,21+/m1/s1 |
| Smiles | C1=CC(=CC=C1/C=C/C(=O)C2=C(C(=O)C(=O)C=C2O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)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/10.1002/minf.201000163