Prunin 3'',6''-di-p-coumarate
PubChem CID: 42607911
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| Compound Synonyms | Prunin 3'',6''-di-p-coumarate, CHEBI:188956, LMPK12140247, [(3R,4S,6S)-3,5-dihydroxy-6-[[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 219.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)CCC1CC(CC(C)CCC2CCCCC2)CC(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))OC=O)/C=C/cccccc6))O))))))))))O)))))))/C=C/cccccc6))O |
| Heavy Atom Count | 53.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OCC1CC(OC(O)CCC2CCCCC2)CC(OC2CCC3C(O)CC(C4CCCCC4)OC3C2)O1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1280.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(3R,4S,6S)-3,5-dihydroxy-6-[[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C39H34O14 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OCC1CC(OC(=O)C=Cc2ccccc2)CC(Oc2ccc3c(c2)OC(c2ccccc2)CC3=O)O1 |
| Inchi Key | YHSNRKOEKHUGSK-VFHDUFKDSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 12.0 |
| Synonyms | prunin-3��,6��-di-p-coumarate |
| Esol Class | Poorly soluble |
| Functional Groups | CO, c/C=C/C(=O)OC, cC(C)=O, cO, cOC, cO[C@@H](C)OC |
| Compound Name | Prunin 3'',6''-di-p-coumarate |
| Exact Mass | 726.195 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 726.195 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 726.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C39H34O14/c40-24-9-1-21(2-10-24)5-15-33(45)49-20-32-36(47)38(53-34(46)16-6-22-3-11-25(41)12-4-22)37(48)39(52-32)50-27-17-28(43)35-29(44)19-30(51-31(35)18-27)23-7-13-26(42)14-8-23/h1-18,30,32,36-43,47-48H,19-20H2/b15-5+,16-6+/t30?,32?,36-,37?,38+,39-/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)OC(=O)/C=C/C5=CC=C(C=C5)O)O)C6=CC=C(C=C6)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 Anisomeles Indica (Plant) Rel Props:Reference:ISBN:9788185042138