5-[(E)-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-ylidene]-hydroxymethyl]-6-hydroxy-2-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-4-ene-1,3-dione
PubChem CID: 101638321
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 278.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(CC2CCCC2)C(C2CCCCC2)C(C)C1CCCC1CCCCC1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))CO)C=CC=O)C=C/C=C/cccccc6))O)))))))O))C6=O)))))/C=CN[C@@H][C@H][C@@H]5O))O))CO)))))/O |
| Heavy Atom Count | 42.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CC(CC2CCCN2)C(C2CCCCO2)C(O)C1CCCC1CCCCC1 |
| Classyfire Subclass | Carbohydrates and carbohydrate conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 5-[(E)-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-ylidene]-hydroxymethyl]-6-hydroxy-2-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-4-ene-1,3-dione |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -2.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H31NO14 |
| Scaffold Graph Node Bond Level | O=C1C=C(C=C2CCCN2)C(C2CCCCO2)C(=O)C1=CC=Cc1ccccc1 |
| Inchi Key | RFTUGGXQTAABKW-KKNWZMPVSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | tinctormine |
| Esol Class | Very soluble |
| Functional Groups | CO, COC, c/C=C/C(O)=C1C(=O)C=C(/C(O)=C(/C)NC)CC1=O, cO |
| Compound Name | 5-[(E)-[(3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-ylidene]-hydroxymethyl]-6-hydroxy-2-[(E)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-enylidene]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohex-4-ene-1,3-dione |
| Exact Mass | 593.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 593.174 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 593.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 3.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C27H31NO14/c29-8-13-20(35)22(37)18(28-13)19(34)12-7-15(33)17(14(32)6-3-10-1-4-11(31)5-2-10)25(40)27(12,41)26-24(39)23(38)21(36)16(9-30)42-26/h1-7,13,16,20-24,26,28-32,34-39,41H,8-9H2/b6-3+,17-14?,19-18+/t13-,16-,20-,21-,22-,23+,24-,26-,27?/m1/s1 |
| Smiles | C1=CC(=CC=C1/C=C/C(=C2C(=O)C=C(C(C2=O)([C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)/C(=C\4/[C@H]([C@@H]([C@H](N4)CO)O)O)/O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Carthamus Tinctorius (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/8281577