NP-MRD: Showing NP-Card for 3-[6-({[3,4,5,21,22,23-hexahydroxy-13-methoxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid (NP0234426)

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Record Information

Version

2.0

Created at

2022-09-06 16:27:27 UTC

Updated at

2022-09-06 16:27:27 UTC

NP-MRD ID

NP0234426

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[6-({[3,4,5,21,22,23-hexahydroxy-13-methoxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid

Description

3-[6-({[3,4,5,21,22,23-Hexahydroxy-13-methoxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]Tricosa-1(23),2,4,6,19,21-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. 3-[6-({[3,4,5,21,22,23-hexahydroxy-13-methoxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid is found in Tamarix nilotica and Tamarix tetrandra. 3-[6-({[3,4,5,21,22,23-Hexahydroxy-13-methoxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]Tricosa-1(23),2,4,6,19,21-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191519082D          

 69 75  0  0  0  0            999 V2000
   -0.6551    0.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7725   -0.4953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1240   -1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6419   -0.6987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2904   -1.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8306   -0.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6222   -0.3528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4138   -0.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8598    0.1089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9540   -1.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6025   -0.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3684   -1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0169   -0.4953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4858   -1.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2517   -2.1285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8374   -2.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9548   -3.1485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0714   -2.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7287   -2.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4620   -3.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2308   -3.4531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5013   -3.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2346   -4.3559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8072   -4.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8465   -5.2479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0740   -4.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0347   -3.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2097   -3.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9773   -4.0133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5157   -2.7757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1729   -2.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4070   -2.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2896   -3.1485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763   -3.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1248   -2.9451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5937   -4.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0548   -4.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0626   -5.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5859   -6.1083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8285   -5.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9459   -6.7215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4770   -5.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2429   -5.7016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3596   -4.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2415   -1.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0074   -2.1285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6559   -1.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5384   -0.8020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4218   -1.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5392   -2.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3051   -3.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4225   -3.8650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9536   -2.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7195   -2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8362   -1.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4846   -1.2118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0702   -1.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9528   -0.5986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6013   -0.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3672   -0.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0157    0.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8983    0.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1324    1.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0150    2.0546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4839    0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7180    1.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7816   -0.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8990   -1.0085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4301    0.3181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
  5 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 36 44  1  0  0  0  0
 32 45  1  0  0  0  0
  3 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  2  0  0  0  0
 49 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  2  0  0  0  0
 59 65  1  0  0  0  0
 65 66  1  0  0  0  0
 61 67  1  0  0  0  0
 67 68  2  0  0  0  0
 67 69  1  0  0  0  0
M  END

     RDKit          3D

101107  0  0  0  0  0  0  0  0999 V2000
   -1.3576   -4.1068   -0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6463   -2.8856   -0.0813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4777   -2.3339   -1.2910 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7614   -2.5579   -1.7979 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7584   -1.7036   -1.4780 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9764   -2.4693   -1.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446   -1.9910   -0.0555 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6883   -1.8571    1.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7111   -2.0612    2.0591 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9206   -1.4411    1.9851 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0807   -2.0649    3.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2386   -1.7730    3.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4189   -2.3980    5.2044 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0977   -0.8892    3.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2581   -0.6081    4.2120 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9702   -0.2390    2.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9164    0.6415    1.8223 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8056   -0.5463    1.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7055    0.1232    0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7266    0.8503   -0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9416    1.5763   -1.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2214    1.4966   -2.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3690    2.2350   -3.4501 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1604    0.7823   -1.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4692    0.6481   -2.3134 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9664   -0.7092   -0.0199 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2848    0.9839   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1875    1.1890   -0.3750 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7497    3.9201    0.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8409   -0.8634   -1.5068 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2467   -0.7333   -1.3375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1062   -0.9916   -2.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4474   -1.2918   -3.4466 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0743   -1.5306   -3.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4147   -1.6486   -3.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8144   -2.1869   -5.1468 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3601    0.0949    1.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6945   -0.3840    2.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7552    0.2283    3.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1470   -1.5104    3.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2113   -2.2445    2.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9071   -1.7236    1.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9568   -2.5498    0.8915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5762   -4.6043    0.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6790   -4.8250   -0.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
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 64 98  1  0
M  END


  Mrv1533004191519082D          

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 67 69  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0234426

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1OC2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC2C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1OC1=CC(=CC(O)=C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C42H32O27/c1-63-42-36(69-41(62)14-8-20(48)29(53)32(56)33(14)65-21-5-10(37(57)58)2-17(45)26(21)50)35(68-38(59)11-3-15(43)25(49)16(44)4-11)34-22(66-42)9-64-39(60)12-6-18(46)27(51)30(54)23(12)24-13(40(61)67-34)7-19(47)28(52)31(24)55/h2-8,22,34-36,42-56H,9H2,1H3,(H,57,58)

> <INCHI_KEY>
KSDCQEXEIJKNHR-UHFFFAOYSA-N

> <FORMULA>
C42H32O27

> <MOLECULAR_WEIGHT>
968.691

> <EXACT_MASS>
968.11309577

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
85.3809645587502

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[6-({[3,4,5,21,22,23-hexahydroxy-13-methoxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
3.873721813999999

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.878831584303973

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9172292879802417

> <JCHEM_PKA_STRONGEST_BASIC>
-5.910946669489403

> <JCHEM_POLAR_SURFACE_AREA>
453.41000000000014

> <JCHEM_REFRACTIVITY>
220.2704

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[6-({[3,4,5,21,22,23-hexahydroxy-13-methoxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      -1.223   0.600   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.442  -0.925   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.232  -1.877   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.198  -1.304   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.409  -2.256   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.417  -1.092   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.895  -0.658   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.372  -1.092   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       7.205   0.203   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       7.381  -2.256   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.591  -1.304   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.021  -1.877   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      11.232  -0.925   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      10.240  -3.401   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      11.670  -3.973   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       9.030  -4.353   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.249  -5.877   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       7.600  -3.781   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.960  -5.181   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.329  -5.887   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.764  -6.446   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.402  -7.425   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.771  -8.131   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.107  -8.258   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.180  -9.796   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.738  -7.552   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.665  -6.014   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.125  -6.014   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.691  -7.492   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.829  -5.181   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.189  -3.781   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.760  -4.353   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.541  -5.877   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.889  -6.450   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.100  -5.498   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.108  -7.974   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.102  -8.926   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.117 -10.450   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.094 -11.402   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -1.547 -11.023   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.766 -12.547   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -2.757 -10.071   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -4.187 -10.643   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -2.538  -8.546   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.451  -3.401   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -1.880  -3.973   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -3.091  -3.021   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -2.872  -1.497   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -4.521  -3.594   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -4.740  -5.118   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -6.169  -5.690   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -6.389  -7.215   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -7.380  -4.738   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -8.810  -5.311   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -7.161  -3.214   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -8.371  -2.262   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -5.731  -2.642   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -5.512  -1.117   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -6.722  -0.165   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -8.152  -0.738   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -9.363   0.214   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -9.144   1.739   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -7.714   2.311   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      -7.495   3.835   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      -6.503   1.359   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      -5.074   1.931   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0     -10.792  -0.358   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0     -11.012  -1.882   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0     -12.003   0.594   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   45                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   31                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   18                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   10   19                                                  
CONECT   19   18   20   27                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   19   28                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30    5   32                                                  
CONECT   32   31   33   45                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   44                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   36                                                       
CONECT   45   32    3   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   57                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   49   58                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60   65                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62   67                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   59   66                                                  
CONECT   66   65                                                            
CONECT   67   61   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  150    0
END

View in JSmol

Synonyms

Value	Source
3-[6-({[3,4,5,21,22,23-hexahydroxy-13-methoxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0,.0,]tricosa-1(23),2,4,6,19,21-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoate	Generator
3-[6-({[3,4,5,21,22,23-hexahydroxy-13-methoxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoate	Generator

Chemical Formula

C₄₂H₃₂O₂₇

Average Mass

968.6910 Da

Monoisotopic Mass

968.11310 Da

IUPAC Name

3-[6-({[3,4,5,21,22,23-hexahydroxy-13-methoxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1OC2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC2C(OC(=O)C2=CC(O)=C(O)C(O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1OC1=CC(=CC(O)=C1O)C(O)=O

InChI Identifier

InChI=1S/C42H32O27/c1-63-42-36(69-41(62)14-8-20(48)29(53)32(56)33(14)65-21-5-10(37(57)58)2-17(45)26(21)50)35(68-38(59)11-3-15(43)25(49)16(44)4-11)34-22(66-42)9-64-39(60)12-6-18(46)27(51)30(54)23(12)24-13(40(61)67-34)7-19(47)28(52)31(24)55/h2-8,22,34-36,42-56H,9H2,1H3,(H,57,58)

InChI Key

KSDCQEXEIJKNHR-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Tamarix nilotica	LOTUS Database	35616633
Tamarix tetrandra	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Chromone
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
1-benzopyran
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Oxane
Pyran
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Vinylogous acid
Tetrahydrofuran
Secondary alcohol
Oxacycle
Acetal
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organic oxide
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.44	ALOGPS
logP	3.87	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	3.92	ChemAxon
pKa (Strongest Basic)	-5.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	453.41 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	220.27 m³·mol⁻¹	ChemAxon
Polarizability	85.38 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-[6-({[3,4,5,21,22,23-hexahydroxy-13-methoxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid (NP0234426)

MOL for NP0234426 (3-[6-({[3,4,5,21,22,23-hexahydroxy-13-methoxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid)

3D MOL for NP0234426 (3-[6-({[3,4,5,21,22,23-hexahydroxy-13-methoxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid)

3D SDF for NP0234426 (3-[6-({[3,4,5,21,22,23-hexahydroxy-13-methoxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid)

3D-SDF for NP0234426 (3-[6-({[3,4,5,21,22,23-hexahydroxy-13-methoxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid)

PDB for NP0234426 (3-[6-({[3,4,5,21,22,23-hexahydroxy-13-methoxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid)

3D PDB for NP0234426 (3-[6-({[3,4,5,21,22,23-hexahydroxy-13-methoxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid)

SMILES for NP0234426 (3-[6-({[3,4,5,21,22,23-hexahydroxy-13-methoxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid)

INCHI for NP0234426 (3-[6-({[3,4,5,21,22,23-hexahydroxy-13-methoxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid)

Structure for NP0234426 (3-[6-({[3,4,5,21,22,23-hexahydroxy-13-methoxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid)

3D Structure for NP0234426 (3-[6-({[3,4,5,21,22,23-hexahydroxy-13-methoxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-12-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid)