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Subavenoside A

PubChem CID: 71453067

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Compound Synonyms Subavenoside A, (2R,3R,4S,5S,6R)-2-((2-hydroxy-3-methoxy-7H-dibenzo(1,2-a:3',4'-c)(7)annulen-5-yl)methoxy)-6-(hydroxymethyl)oxane-3,4,5-triol, (2R,3R,4S,5S,6R)-2-((4-hydroxy-5-methoxy-8-tricyclo(9.4.0.02,7)pentadeca-1(15),2,4,6,8,11,13-heptaenyl)methoxy)-6-(hydroxymethyl)oxane-3,4,5-triol, (2R,3R,4S,5S,6R)-2-[(2-hydroxy-3-methoxy-7H-dibenzo[1,2-a:3',4'-c][7]annulen-5-yl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol, (2R,3R,4S,5S,6R)-2-[(4-hydroxy-5-methoxy-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,8,11,13-heptaenyl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol, CHEMBL2152482
Topological Polar Surface Area 129.0
Hydrogen Bond Donor Count 5.0
Heavy Atom Count 31.0
Isotope Atom Count 0.0
Molecular Complexity 627.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name (2R,3R,4S,5S,6R)-2-[(4-hydroxy-5-methoxy-8-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,8,11,13-heptaenyl)methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob 1.0
Xlogp 1.0
Molecular Formula C23H26O8
Prediction Swissadme 1.0
Inchi Key JGDPINWXRGNXOI-XNBWIAOKSA-N
Fcsp3 0.391304347826087
Logs -3.08
Rotatable Bond Count 5.0
Logd 1.868
Compound Name Subavenoside A
Prediction Hob Swissadme 1.0
Exact Mass 430.163
Formal Charge 0.0
Monoisotopic Mass 430.163
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 430.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Esol -3.1078602129032267
Inchi InChI=1S/C23H26O8/c1-29-18-9-15-13(11-30-23-22(28)21(27)20(26)19(10-24)31-23)7-6-12-4-2-3-5-14(12)16(15)8-17(18)25/h2-5,7-9,19-28H,6,10-11H2,1H3/t19-,20-,21+,22-,23-/m1/s1
Smiles COC1=C(C=C2C3=CC=CC=C3CC=C(C2=C1)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
Nring 4.0
Defined Bond Stereocenter Count 0.0