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Mulberroside A

PubChem CID: 6443484

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Compound Synonyms Mulberroside A, 102841-42-9, OJU5SVA08B, (2S,3R,4S,5S,6R)-2-[3-hydroxy-4-[(E)-2-[3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol, UNII-OJU5SVA08B, N1520, (2S,3R,4S,5S,6R)-2-(3-Hydroxy-4-((E)-3-hydroxy-5-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)styryl)phenoxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol, .BETA.-D-GLUCOPYRANOSIDE, 3-((1E)-2-(4-(.BETA.-D-GLUCOPYRANOSYLOXY)-2-HYDROXYPHENYL)ETHENYL)-5-HYDROXYPHENYL, 3-((1E)-2-(4-(.BETA.-D-GLUCOPYRANOSYLOXY)-2-HYDROXYPHENYL)ETHENYL)-5-HYDROXYPHENYL .BETA.-D-GLUCOPYRANOSIDE, MulberrosideA, Mulberroside-A, (2S,3R,4S,5S,6R)-2-(3-hydroxy-4-((E)-2-(3-hydroxy-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)ethenyl)phenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol, MFCD16294844, Mulberroside A (Standard), CHEMBL455619, SCHEMBL22498775, HY-N0619R, CHEBI:177974, DTXSID901030445, HY-N0619, BDBM50529592, s9075, AKOS030526209, CCG-270083, CS-4679, FM74212, AC-34709, AS-56590, DA-75803, Q6933784, [2,5'-dihydroxy-4,3'-bis(beta-d-glucopyranosyloxy)-trans-stilbene], 3-((1E)-2-(4-(BETA-D-GLUCOPYRANOSYLOXY)-2-HYDROXYPHENYL)ETHENYL)-5-HYDROXYPHENYL BETA-D-GLUCOPYRANOSIDE, 3-[(1E)-2-[4-(ss-D-Glucopyranosyloxy)-2-hydroxyphenyl]ethenyl]-5-hydroxyphenyl ss-D-glucopyranoside, 2,5'-Dihydroxy-4,3'-bis(ss-D-glucopyranosyloxy)-trans-stilbene, , BETA-D-GLUCOPYRANOSIDE, 3-((1E)-2-(4-(BETA-D-GLUCOPYRANOSYLOXY)-2-HYDROXYPHENYL)ETHENYL)-5-HYDROXYPHENYL
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 239.0
Hydrogen Bond Donor Count 10.0
Pfizer 3 75 Rule True
Scaffold Graph Level C1CCC(CC2CCC(CCC3CCCC(CC4CCCCC4)C3)CC2)CC1
Np Classifier Class Monomeric stilbenes
Deep Smiles OC[C@H]O[C@@H]Occcccc6)O))/C=C/cccO)ccc6)O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O
Heavy Atom Count 40.0
Classyfire Class Stilbenes
Scaffold Graph Node Level C1CCC(OC2CCC(CCC3CCCC(OC4CCCCO4)C3)CC2)OC1
Classyfire Subclass Stilbene glycosides
Isotope Atom Count 0.0
Molecular Complexity 816.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 10.0
Uniprot Id P11344
Iupac Name (2S,3R,4S,5S,6R)-2-[3-hydroxy-4-[(E)-2-[3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp -0.8
Gsk 4 400 Rule False
Molecular Formula C26H32O14
Scaffold Graph Node Bond Level C(=Cc1cccc(OC2CCCCO2)c1)c1ccc(OC2CCCCO2)cc1
Prediction Swissadme 0.0
Inchi Key HPSWAEGGWLOOKT-VUNDNAJOSA-N
Silicos It Class Soluble
Fcsp3 0.4615384615384615
Rotatable Bond Count 8.0
Synonyms mulberroside a
Esol Class Soluble
Functional Groups CO, c/C=C/c, cO, cO[C@@H](C)OC
Compound Name Mulberroside A
Prediction Hob Swissadme 0.0
Exact Mass 568.179
Formal Charge 0.0
Monoisotopic Mass 568.179
Hydrogen Bond Acceptor Count 14.0
Molecular Weight 568.5
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 -2.529673600000002
Inchi InChI=1S/C26H32O14/c27-9-17-19(31)21(33)23(35)25(39-17)37-14-4-3-12(16(30)8-14)2-1-11-5-13(29)7-15(6-11)38-26-24(36)22(34)20(32)18(10-28)40-26/h1-8,17-36H,9-10H2/b2-1+/t17-,18-,19-,20-,21+,22+,23-,24-,25-,26-/m1/s1
Smiles C1=CC(=C(C=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)/C=C/C3=CC(=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 1.0
Egan Rule False
Np Classifier Superclass Stilbenoids

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  • 29. Outgoing r'ship FOUND_IN to/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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  • 51. Outgoing r'ship FOUND_IN to/from Sida Alba (Plant) Rel Props:Reference:
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  • 57. Outgoing r'ship FOUND_IN to/from Zingiber Officinale (Plant) Rel Props:Reference:
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