Prunin 6''-p-coumarate
PubChem CID: 42607909
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| Compound Synonyms | Prunin 6''-p-coumarate, LMPK12140245 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 192.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCC1CCCCC1)CCC1CCCC(CC2CCC3C(C)CC(C4CCCCC4)CC3C2)C1 |
| Np Classifier Class | Flavanones |
| Deep Smiles | O=COCCO[C@@H]OcccO)ccc6)OCCC6=O)))cccccc6))O)))))))))))))C[C@H][C@@H]6O))O))O)))))))/C=C/cccccc6))O |
| Heavy Atom Count | 42.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OCC1CCCC(OC2CCC3C(O)CC(C4CCCCC4)OC3C2)O1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 943.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(3S,4S,6S)-3,4,5-trihydroxy-6-[[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H28O12 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OCC1CCCC(Oc2ccc3c(c2)OC(c2ccccc2)CC3=O)O1 |
| Inchi Key | PLORCKNHUZJPKH-OQMWYOKPSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | prunin-6'' -p-coumarate |
| Esol Class | Moderately soluble |
| Functional Groups | CO, c/C=C/C(=O)OC, cC(C)=O, cO, cOC, cO[C@@H](C)OC |
| Compound Name | Prunin 6''-p-coumarate |
| Exact Mass | 580.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 580.158 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 580.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C30H28O12/c31-17-6-1-15(2-7-17)3-10-25(35)39-14-24-27(36)28(37)29(38)30(42-24)40-19-11-20(33)26-21(34)13-22(41-23(26)12-19)16-4-8-18(32)9-5-16/h1-12,22,24,27-33,36-38H,13-14H2/b10-3+/t22?,24?,27-,28+,29?,30-/m1/s1 |
| Smiles | C1C(OC2=CC(=CC(=C2C1=O)O)O[C@H]3C([C@H]([C@@H](C(O3)COC(=O)/C=C/C4=CC=C(C=C4)O)O)O)O)C5=CC=C(C=C5)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
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FOUND_INto/from Anisomeles Indica (Plant) Rel Props:Reference:ISBN:9788185042138