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Erythro-canabisine H

PubChem CID: 636543

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Compound Synonyms Cannabisin H, Erythro-canabisine H, 403647-08-5, (E)-3-[4-[(1S,2S)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide, 2-propenamide, 3-[4-[[(1S,2S)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(hydroxymethyl)ethyl]oxy]-3-methoxyphenyl]-N-[2-(4-hydroxyphenyl)ethyl]-, (2E)-, 3-{4-[2-Hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-1-hydroxymethyl-ethoxy]-3-methoxy-phenyl}-N-[2-(4-hydroxy-phenyl)-ethyl]-acrylamide, Erythro-1-(4-hydroxy-3-methoxyphenyl)-2-{4-{2-[N-2-(4-hydroxyphenyl)ethyl]carbamoylethenyl-2-methoxyphenoxyl}}-1,3-propanodiol, rel-(2E)-3-(4-{[(1R,2R)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(hydroxymethyl)ethyl]oxy}-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]acrylamide, (E)-3-(4-((1S,2S)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl)oxy-3-methoxyphenyl)-N-(2-(4-hydroxyphenyl)ethyl)prop-2-enamide, 2-propenamide, 3-(4-(((1S,2S)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(hydroxymethyl)ethyl)oxy)-3-methoxyphenyl)-N-(2-(4-hydroxyphenyl)ethyl)-, (2E)-, 3-(4-(2-Hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-1-hydroxymethyl-ethoxy)-3-methoxy-phenyl)-N-(2-(4-hydroxy-phenyl)-ethyl)-acrylamide, Erythro-1-(4-hydroxy-3-methoxyphenyl)-2-(4-(2-(N-2-(4-hydroxyphenyl)ethyl)carbamoylethenyl-2-methoxyphenoxyl))-1,3-propanodiol, rel-(2E)-3-(4-(((1R,2R)-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(hydroxymethyl)ethyl)oxy)-3-methoxyphenyl)-N-(2-(4-hydroxyphenyl)ethyl)acrylamide, AKOS040763580, FS-8124
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 138.0
Hydrogen Bond Donor Count 5.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC(CCCC1CCCCC1)CCC1CCC(CCCC2CCCCC2)CC1
Np Classifier Class Cinnamic acid amides, Neolignans
Deep Smiles OC[C@@H][C@H]cccccc6)OC)))O)))))O))Occcccc6OC))))/C=C/C=O)NCCcccccc6))O
Heavy Atom Count 37.0
Scaffold Graph Node Level OC(CCC1CCC(OCCC2CCCCC2)CC1)NCCC1CCCCC1
Isotope Atom Count 0.0
Molecular Complexity 698.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 2.0
Iupac Name (E)-3-[4-[(1S,2S)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxyphenyl]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Lignans, neolignans and related compounds
Xlogp 2.3
Gsk 4 400 Rule False
Molecular Formula C28H31NO8
Scaffold Graph Node Bond Level O=C(C=Cc1ccc(OCCc2ccccc2)cc1)NCCc1ccccc1
Prediction Swissadme 0.0
Inchi Key PJAFJMNWVUKNOR-MGBVTPAKSA-N
Silicos It Class Poorly soluble
Fcsp3 0.25
Logs -4.418
Rotatable Bond Count 12.0
Logd 2.673
Synonyms erythro-canabisine h
Esol Class Soluble
Functional Groups CO, c/C=C/C(=O)NC, cO, cOC
Compound Name Erythro-canabisine H
Prediction Hob Swissadme 0.0
Exact Mass 509.205
Formal Charge 0.0
Monoisotopic Mass 509.205
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 509.5
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 1.0
Lipinski Rule Of 5 True
Esol -4.690341000000002
Inchi InChI=1S/C28H31NO8/c1-35-24-16-20(7-10-22(24)32)28(34)26(17-30)37-23-11-5-19(15-25(23)36-2)6-12-27(33)29-14-13-18-3-8-21(31)9-4-18/h3-12,15-16,26,28,30-32,34H,13-14,17H2,1-2H3,(H,29,33)/b12-6+/t26-,28-/m0/s1
Smiles COC1=C(C=CC(=C1)/C=C/C(=O)NCCC2=CC=C(C=C2)O)O[C@@H](CO)[C@H](C3=CC(=C(C=C3)O)OC)O
Nring 3.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 1.0
Egan Rule False
Np Classifier Superclass Phenylpropanoids (C6-C3), Lignans

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