This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration. This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration.

Methyl Rosmarinate

PubChem CID: 6479915

Connections displayed (default: 10).
Loading graph...

Compound Synonyms Methyl rosmarinate, 99353-00-1, methyl (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoate, CHEMBL241405, Benzenepropanoic acid,a-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-3,4-dihydroxy-,methyl ester, (aR)-, (R)-3-(3,4-Dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl (E)-3-(3,4-dihydroxyphenyl)acrylate, methyl (2R)-3-(3,4-dihydroxyphenyl)-2-((E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl)oxypropanoate, Methylrosmarinic acid, (+)-Methyl rosmarinate, SCHEMBL12410151, CHEBI:175804, DTXSID901316093, HY-N3266, BDBM50210054, AKOS037515147, FM74761, AS-83668, DA-65392, CS-0023747, F82128, (R,E)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl 3-(3,4-dihydroxyphenyl)acrylate, (R)-3-(3,4-Dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl(E)-3-(3,4-dihydroxyphenyl)acrylate, 3-(3,4-dihydroxy-phenyl)-acrylic acid 2-(3,4-dihydroxy-phenyl)-1-methoxy carbonyl-ethyl ester, Benzenepropanoic acid, .alpha.-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-3,4-dihydroxy-, methyl ester, (.alpha.R)-, methyl (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-propanoate
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 134.0
Hydrogen Bond Donor Count 4.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC(CCCC1CCCCC1)CCC1CCCCC1
Np Classifier Class Cinnamic acids and derivatives
Deep Smiles COC=O)[C@@H]Ccccccc6)O))O))))))OC=O)/C=C/cccccc6)O))O
Heavy Atom Count 27.0
Classyfire Class Cinnamic acids and derivatives
Scaffold Graph Node Level OC(CCC1CCCCC1)OCCC1CCCCC1
Classyfire Subclass Hydroxycinnamic acids and derivatives
Isotope Atom Count 0.0
Molecular Complexity 534.0
Database Name cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 1.0
Uniprot Id P33436, P03956, P08253, P08254, P14780, P39900, P45452, n.a.
Iupac Name methyl (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoate
Prediction Hob 1.0
Class Cinnamic acids and derivatives
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Target Id NPT69, NPT568, NPT567, NPT280, NPT1089, NPT1090
Xlogp 2.7
Superclass Phenylpropanoids and polyketides
Subclass Hydroxycinnamic acids and derivatives
Gsk 4 400 Rule True
Molecular Formula C19H18O8
Scaffold Graph Node Bond Level O=C(C=Cc1ccccc1)OCCc1ccccc1
Prediction Swissadme 0.0
Inchi Key XHALVRQBZGZHFE-BBOMDTFKSA-N
Silicos It Class Soluble
Fcsp3 0.1578947368421052
Logs -2.337
Rotatable Bond Count 8.0
Logd 1.529
Synonyms Methylrosmarinate, Methyl rosmarinic acid, (+)-Methyl rosmarinate, 1,3-Diphenylpropylamine, Methyl rosmarinate, Rosmarinate methyl ester, Rosmarinic acid methyl ester, (2R)-3-(3,4-Dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid, Methylrosmarinic acid, methyl rosmarinate
Esol Class Soluble
Functional Groups COC(C)=O, c/C=C/C(=O)OC, cO
Compound Name Methyl Rosmarinate
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 374.1
Formal Charge 0.0
Monoisotopic Mass 374.1
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 374.3
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 1.0
Molecular Framework Aromatic homomonocyclic compounds
Lipinski Rule Of 5 True
Esol -3.6565278888888892
Inchi InChI=1S/C19H18O8/c1-26-19(25)17(10-12-3-6-14(21)16(23)9-12)27-18(24)7-4-11-2-5-13(20)15(22)8-11/h2-9,17,20-23H,10H2,1H3/b7-4+/t17-/m1/s1
Smiles COC(=O)[C@@H](CC1=CC(=C(C=C1)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O
Nring 2.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 1.0
Egan Rule False
Taxonomy Direct Parent Coumaric acids and derivatives
Np Classifier Superclass Phenylpropanoids (C6-C3)