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Strictosidine

PubChem CID: 161336

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Compound Synonyms Strictosidine, 20824-29-7, 3alpha(S)-strictosidine, Isovincoside, 3-alpha(S)-Strictosidine, CHEBI:17559, methyl (2S,3R,4S)-3-ethenyl-4-[[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate, 45T874R5N4, methyl (2S,3R,4S)-3-ethenyl-2-(beta-D-glucopyranosyloxy)-4-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-ylmethyl]-3,4-dihydro-2H-pyran-5-carboxylate, (2S,3R,4S)-Methyl 4-(((S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)methyl)-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-3-vinyl-3,4-dihydro-2H-pyran-5-carboxylate, (2S-(2alpha,3beta,4beta(R*)))-3-Ethenyl-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-4-((2,3,4,9-tetrahydro-1H-pyrido(3,4-b)indol-1-yl) methyl)-2H-pyran-5-carboxylic acid, methyl ester, 2H-Pyran-5-carboxylic acid, 3-ethenyl-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-4-((2,3,4,9-tetrahydro-1H-pyrido(3,4-b)indol-1-yl)methyl)-, methyl ester, (2S-(2alpha,3beta,4beta(R*)))-, 3-Isovincoside, Methyl (2S,3R,4R)-3-ethenyl-4-(((1S)-1H,2H,3H,4H,9H-pyrido(3,4-b)indol-1-yl)methyl)-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-3,4-dihydro-2H-pyran-5-carboxylic acid, Methyl (2S,3R,4R)-3-ethenyl-4-{[(1S)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl]methyl}-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylic acid, methyl (2S,3R,4S)-3-ethenyl-2-(beta-D-glucopyranosyloxy)-4-((1S)-2,3,4,9-tetrahydro-1H-pyrido(3,4-b)indol-1-ylmethyl)-3,4-dihydro-2H-pyran-5-carboxylate, methyl (2S,3R,4S)-3-ethenyl-4-(((1S)-2,3,4,9-tetrahydro-1H-pyrido(3,4-b)indol-1-yl)methyl)-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-3,4-dihydro-2H-pyran-5-carboxylate, (-)-Strictosidine, STRICTOSIDIN, CHEMBL402211, SCHEMBL8322946, UNII-45T874R5N4, DTXSID40943068, AKOS040762379, FS-7040, FS71929, DA-78063, HY-124165, CS-0084513, C03470, Q2356148, (2S-(2 alpha,3 beta,4 beta(R*)))-3-ethenyl-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-4-((2,3,4,9-tetrahydro-1H-pyrido(3,4-b)indol-1-yl) methyl)-2H-pyran-5-carboxylic acid, methyl ester, Methyl (4S,5R,6S)-5-ethenyl-4-{[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl}-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydro-4H-pyran-3-carboxylate
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 163.0
Hydrogen Bond Donor Count 6.0
Pfizer 3 75 Rule True
Scaffold Graph Level C1CCC(CC2CCCC(CC3CCCC4C5CCCCC5CC34)C2)CC1
Np Classifier Class Carboline alkaloids
Deep Smiles OC[C@H]O[C@@H]O[C@@H]OC=C[C@H][C@H]6C=C)))C[C@@H]NCCcc6[nH]cc5cccc6)))))))))))))))C=O)OC))))))))[C@@H][C@H][C@@H]6O))O))O
Heavy Atom Count 38.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level C1CCC(OC2CC(CC3NCCC4C5CCCCC5NC34)CCO2)OC1
Classyfire Subclass Terpene glycosides
Isotope Atom Count 0.0
Molecular Complexity 887.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 9.0
Uniprot Id Q9M7N7
Iupac Name methyl (2S,3R,4S)-3-ethenyl-4-[[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]methyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 0.6
Gsk 4 400 Rule False
Molecular Formula C27H34N2O9
Scaffold Graph Node Bond Level C1=CC(CC2NCCc3c2[nH]c2ccccc32)CC(OC2CCCCO2)O1
Prediction Swissadme 0.0
Inchi Key XBAMJZTXGWPTRM-NTXHKPOFSA-N
Silicos It Class Soluble
Fcsp3 0.5185185185185185
Logs -2.189
Rotatable Bond Count 8.0
Logd 1.358
Synonyms isovincoside, strictosidine
Esol Class Soluble
Functional Groups C=CC, CNC, CO, COC(=O)C1=CO[C@@H](O[C@@H](C)OC)CC1, c[nH]c
Compound Name Strictosidine
Prediction Hob Swissadme 0.0
Exact Mass 530.226
Formal Charge 0.0
Monoisotopic Mass 530.226
Hydrogen Bond Acceptor Count 10.0
Molecular Weight 530.6
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Esol -3.1548219578947387
Inchi InChI=1S/C27H34N2O9/c1-3-13-16(10-19-21-15(8-9-28-19)14-6-4-5-7-18(14)29-21)17(25(34)35-2)12-36-26(13)38-27-24(33)23(32)22(31)20(11-30)37-27/h3-7,12-13,16,19-20,22-24,26-33H,1,8-11H2,2H3/t13-,16+,19+,20-,22-,23+,24-,26+,27+/m1/s1
Smiles COC(=O)C1=CO[C@H]([C@@H]([C@@H]1C[C@H]2C3=C(CCN2)C4=CC=CC=C4N3)C=C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
Nring 5.0
Np Classifier Biosynthetic Pathway Alkaloids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Tryptophan alkaloids

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