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Verbascoside

PubChem CID: 5281800

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Compound Synonyms Verbascoside, Acteoside, 61276-17-3, Kusaginin, TJC 160, acetoside, Verbacoside, NSC 603831, TJC-160, UNII-3TGX09BD5B, 3TGX09BD5B, RUSSETINOL, STEREOSPERMIN, CHEBI:132853, NSC-603831, C29H36O15, [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate, beta-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl 3-O-(6-deoxy-alpha-L-mannopyranosyl)-, 4-[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoate], VERBASCOSIDE (USP-RS), VERBASCOSIDE [USP-RS], MFCD00221751, (2R,3R,4R,5R,6R)-6-(3,4-Dihydroxyphenethoxy)-5-hydroxy-2-(hydroxymethyl)-4-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-3-yl (E)-3-(3,4-dihydroxyphenyl)acrylate, [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate, Reh-acteoside, .BETA.-D-GLUCOPYRANOSIDE, 2-(3,4-DIHYDROXYPHENYL)ETHYL 3-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)-, 4-((2E)-3-(3,4-DIHYDROXYPHENYL)-2-PROPENOATE), .beta.-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl 3-O-(6-deoxy-.alpha.-L-mannopyranosyl)-, 4-[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoate], 2-(3,4-dihydroxyphenyl)ethyl 3-O-(6-deoxy-alpha-L-mannopyranosyl)-4-O-((2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl)-beta-D-glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl 3-O-(6-deoxy-alpha-L-mannopyranosyl)-4-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl 3-O-(alpha-L-rhamnopyranosyl)-4-O-((2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl)-beta-D-glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl 3-O-(alpha-L-rhamnopyranosyl)-4-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranoside, Acteoside, Verbascoside, Verbascoside (Standard), Acetoside (Verbascoside), Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl 3-O-(6-deoxy-alpha-L-mannopyranosyl)-, 4-(3-(3,4-dihydroxyphenyl)-2-propenoate), (E)-beta-D-, MLS002473233, SCHEMBL657970, CHEBI:9953, CHEMBL231853, CHEMBL444478, cid_5281800, GTPL12550, HY-N0021R, Verbascoside, >=99% (HPLC), cid_24978601, DTXSID701021953, HMS2205K11, HY-N0021, BDBM50241867, s5458, AKOS015897165, CCG-270269, DB12996, OV08034, NCGC00378687-03, AS-75167, SMR001397320, 1ST000876, NS00070422, B864379, Q411426, BRD-K36201510-001-06-7, Verbascoside, primary pharmaceutical reference standard, Verbascoside, United States Pharmacopeia (USP) Reference Standard, ((2R,3R,4R,5R,6R)-6-(3,4-dihydroxyphenethoxy)-5-hydroxy-2-(hydroxymethyl)-4-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)tetrahydro-2H-pyran-3-yl) 3-(3,4-dihydroxyphenyl)acrylate, ((2R,3R,4R,5R,6R)-6-(3,4-dihydroxyphenethoxy)-5-hydroxy-2-(hydroxymethyl)-4-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)tetrahydro-2H-pyran-3-yl)3-(3,4-dihydroxyphenyl)acrylate, (2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate, (3,4-Dihydroxyphenyl)ethyl O-.alpha.-rhamnopyranosyl(1->3)-4-O-caffeoyl-.beta.-D glucopyranoside, .beta.-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl3-O-(6-deoxy-.alpha.-L-mannopyranosyl)-, 4-[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoate]
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 245.0
Hydrogen Bond Donor Count 9.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC(CCC1CCCCC1)CC1CCC(CCCC2CCCCC2)CC1CC1CCCCC1
Np Classifier Class Cinnamic acids and derivatives, Phenylethanoids
Deep Smiles OC[C@H]O[C@@H]OCCcccccc6)O))O))))))))[C@@H][C@H][C@@H]6OC=O)/C=C/cccccc6)O))O))))))))))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O
Heavy Atom Count 44.0
Classyfire Class Cinnamic acids and derivatives
Scaffold Graph Node Level OC(CCC1CCCCC1)OC1COC(OCCC2CCCCC2)CC1OC1CCCCO1
Classyfire Subclass Hydroxycinnamic acids and derivatives
Isotope Atom Count 0.0
Molecular Complexity 936.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 10.0
Uniprot Id Q7ZJM1, O42713, P09217, n.a., P17252, P12527, Q9Y468, O75164, O15648, P83916, O95149, Q9UNA4, O89049, P39748, Q9UBT6, O75496, O94925, Q99700, Q57TT1, O95398, P79208, O96394, P0DTD1
Iupac Name [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Phenylpropanoids and polyketides
Target Id NPT182, NPT864
Xlogp -0.5
Gsk 4 400 Rule False
Molecular Formula C29H36O15
Scaffold Graph Node Bond Level O=C(C=Cc1ccccc1)OC1COC(OCCc2ccccc2)CC1OC1CCCCO1
Prediction Swissadme 0.0
Inchi Key FBSKJMQYURKNSU-ZLSOWSIRSA-N
Silicos It Class Soluble
Fcsp3 0.4827586206896552
Logs -2.315
Rotatable Bond Count 11.0
Logd -0.089
Synonyms verbascoside
Esol Class Soluble
Functional Groups CO, CO[C@@H](C)OC, CO[C@H](C)OC, c/C=C/C(=O)OC, cO
Compound Name Verbascoside
Prediction Hob Swissadme 0.0
Exact Mass 624.205
Formal Charge 0.0
Monoisotopic Mass 624.205
Hydrogen Bond Acceptor Count 15.0
Molecular Weight 624.6
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 1.0
Lipinski Rule Of 5 False
Esol -2.8732885818181857
Inchi InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27+,28+,29-/m0/s1
Smiles C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)O
Nring 4.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 1.0
Egan Rule False
Np Classifier Superclass Phenylethanoids (C6-C2), Phenylpropanoids (C6-C3)

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