Cistanoside F
PubChem CID: 101688189
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| Compound Synonyms | Cistanoside F, 97411-47-7, HY-N4220, AKOS037515304, DA-51936, MS-29072, CS-0032456, D85085 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 224.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCCCC1CCCCC1)CCC1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | OC[C@H][C@H][C@@H][C@H]C=O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))OC=O)/C=C/cccccc6)O))O))))))))))O |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OCCOC1CCCCO1 |
| Classyfire Subclass | Fatty acyl glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 688.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2R,3R,4R,5R)-1,2,5-trihydroxy-6-oxo-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -2.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H28O13 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OCCOC1CCCCO1 |
| Inchi Key | KARNWFDIYRKBOE-BHSPTIPFSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 11.0 |
| Synonyms | cistanoside f |
| Esol Class | Very soluble |
| Functional Groups | CC=O, CO, CO[C@H](C)OC, c/C=C/C(=O)OC, cO |
| Compound Name | Cistanoside F |
| Exact Mass | 488.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 488.153 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 488.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C21H28O13/c1-9-16(29)17(30)18(31)21(32-9)34-20(14(27)8-23)19(13(26)7-22)33-15(28)5-3-10-2-4-11(24)12(25)6-10/h2-6,8-9,13-14,16-22,24-27,29-31H,7H2,1H3/b5-3+/t9-,13+,14-,16-,17+,18+,19+,20+,21-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]([C@H](C=O)O)[C@@H]([C@@H](CO)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Sesamum Indicum (Plant) Rel Props:Reference:ISBN:9788185042145