NP-MRD: Showing NP-Card for 2-[5-({[3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-12-(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-11-yl]oxy}carbonyl)-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoic acid (NP0238804)

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Record Information

Version

2.0

Created at

2022-09-06 22:14:59 UTC

Updated at

2022-09-06 22:15:00 UTC

NP-MRD ID

NP0238804

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[5-({[3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-12-(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-11-yl]oxy}carbonyl)-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoic acid

Description

2-[5-({[3,4,5,13,21,22,23-Heptahydroxy-8,18-dioxo-12-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]Tricosa-1(23),2,4,6,19,21-hexaen-11-yl]oxy}carbonyl)-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoic acid belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. 2-[5-({[3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-12-(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-11-yl]oxy}carbonyl)-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoic acid is found in Reaumuria vermiculata and Tamarix aphylla. 2-[5-({[3,4,5,13,21,22,23-Heptahydroxy-8,18-dioxo-12-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]Tricosa-1(23),2,4,6,19,21-hexaen-11-yl]oxy}carbonyl)-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251505072D          

 68 74  0  0  0  0            999 V2000
   -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
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    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
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   -1.3596   -4.5783    0.0000 C   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
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   -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
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    0.8207   -4.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3525   -3.8618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8836   -5.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6495   -4.8818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7662   -6.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0003   -6.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8829   -7.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1170   -7.4349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5314   -7.6382    0.0000 O   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
   -0.2415   -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
  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  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
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 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
  4 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  2  0  0  0  0
 43 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 41 55  2  0  0  0  0
 35 55  1  0  0  0  0
 31 56  1  0  0  0  0
  2 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 58 60  1  0  0  0  0
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 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  2  0  0  0  0
 64 65  1  0  0  0  0
 64 66  1  0  0  0  0
 66 67  1  0  0  0  0
 66 68  2  0  0  0  0
 60 68  1  0  0  0  0
M  END

     RDKit          3D

 98104  0  0  0  0  0  0  0  0999 V2000
    0.7683    0.7611   -2.9461 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7811    0.6357   -1.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4234    0.8856   -1.0467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5660    1.3075   -1.7849 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3878    2.3449   -1.1232 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5959    2.7669    0.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0186    3.9830    0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2035    4.7966   -0.8139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2191    4.4449    1.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0247    3.6556    2.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7976    4.1474    3.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0636    3.3716    4.5469 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3288    5.4219    3.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.8632    4.4131 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6486    7.4912    2.2178 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7407    1.9659   -0.6747 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.3057    0.8336   -1.2165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7670    0.5222   -2.4125 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3883   -0.6071   -3.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1540   -1.8784   -2.5747 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5331   -1.2060    0.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8466   -0.7271    0.5695 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5193   -3.0435   -1.6671 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004251505072D          

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M  END
> <DATABASE_ID>
NP0238804

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1OC2COC(=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(OC3=C(O)C(O)=C(O)C=C3C(O)=O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C41H30O27/c42-14-1-9(2-15(43)24(14)48)37(58)68-35-34(67-38(59)10-3-16(44)25(49)20(4-10)64-32-13(36(56)57)7-19(47)28(52)31(32)55)33-21(65-41(35)62)8-63-39(60)11-5-17(45)26(50)29(53)22(11)23-12(40(61)66-33)6-18(46)27(51)30(23)54/h1-7,21,33-35,41-55,62H,8H2,(H,56,57)

> <INCHI_KEY>
KUXOHDAMNFFJLC-UHFFFAOYSA-N

> <FORMULA>
C41H30O27

> <MOLECULAR_WEIGHT>
954.664

> <EXACT_MASS>
954.097445706

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
84.4679912666391

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
3.2305953103333334

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.833581327263406

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.447312217076687

> <JCHEM_PKA_STRONGEST_BASIC>
-6.173381888389518

> <JCHEM_POLAR_SURFACE_AREA>
464.4100000000001

> <JCHEM_REFRACTIVITY>
215.5192

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  O   UNK     0      -1.442  -0.925   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.232  -1.877   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.198  -1.304   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.409  -2.256   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.417  -1.092   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.895  -0.658   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.372  -1.092   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       7.205   0.203   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.381  -2.256   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.591  -1.304   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.021  -1.877   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      11.232  -0.925   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      10.240  -3.401   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      11.670  -3.973   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       9.030  -4.353   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       9.249  -5.877   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       7.600  -3.781   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.960  -5.181   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.329  -5.887   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.764  -6.446   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.402  -7.425   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.771  -8.131   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.107  -8.258   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       7.180  -9.796   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.738  -7.552   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.665  -6.014   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.125  -6.014   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.691  -7.492   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.829  -5.181   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.189  -3.781   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.760  -4.353   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.541  -5.877   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.889  -6.450   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.100  -5.498   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.108  -7.974   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.538  -8.546   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.757 -10.071   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -4.187 -10.643   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.547 -11.023   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.766 -12.547   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -0.117 -10.450   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       1.094 -11.402   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       2.523 -10.830   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.743  -9.305   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       1.532  -8.353   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       4.172  -8.733   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       4.391  -7.209   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       5.383  -9.685   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       6.812  -9.113   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       5.164 -11.209   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.734 -11.782   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       3.515 -13.306   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       2.085 -13.878   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       4.725 -14.258   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       0.102  -8.926   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -0.451  -3.401   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -1.880  -3.973   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -3.091  -3.021   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -2.872  -1.497   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      -4.521  -3.594   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -4.740  -5.118   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -6.169  -5.690   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      -6.389  -7.215   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      -7.380  -4.738   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      -8.810  -5.311   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      -7.161  -3.214   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      -8.371  -2.262   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      -5.731  -2.642   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   56                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   30                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15    9   18                                                  
CONECT   18   17   19   26                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   18   27                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29    4   31                                                  
CONECT   31   30   32   56                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   55                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   55                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   51                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   43   52                                                  
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55   41   35                                                       
CONECT   56   31    2   57                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61   68                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   60                                                       
MASTER        0    0    0    0    0    0    0    0   68    0  148    0
END

View in JSmol

Synonyms

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

Chemical Formula

C₄₁H₃₀O₂₇

Average Mass

954.6640 Da

Monoisotopic Mass

954.09745 Da

IUPAC Name

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

Traditional Name

CAS Registry Number

Not Available

SMILES

OC1OC2COC(=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(OC3=C(O)C(O)=C(O)C=C3C(O)=O)=C2)C1OC(=O)C1=CC(O)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C41H30O27/c42-14-1-9(2-15(43)24(14)48)37(58)68-35-34(67-38(59)10-3-16(44)25(49)20(4-10)64-32-13(36(56)57)7-19(47)28(52)31(32)55)33-21(65-41(35)62)8-63-39(60)11-5-17(45)26(50)29(53)22(11)23-12(40(61)66-33)6-18(46)27(51)30(23)54/h1-7,21,33-35,41-55,62H,8H2,(H,56,57)

InChI Key

KUXOHDAMNFFJLC-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
Reaumuria vermiculata	LOTUS Database	35616633
Tamarix aphylla	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Terpene glycosides

Alternative Parents

Substituents

Terpene glycoside
Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoid
Sesquiterpenoid
Glycosyl compound
O-glycosyl compound
Oxane
Monosaccharide
Secondary alcohol
Polyol
Acetal
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	3.21	ALOGPS
logP	3.23	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	3.45	ChemAxon
pKa (Strongest Basic)	-6.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	464.41 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	215.52 m³·mol⁻¹	ChemAxon
Polarizability	84.47 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 2-[5-({[3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-12-(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-11-yl]oxy}carbonyl)-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoic acid (NP0238804)

MOL for NP0238804 (2-[5-({[3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-12-(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-11-yl]oxy}carbonyl)-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoic acid)

3D MOL for NP0238804 (2-[5-({[3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-12-(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-11-yl]oxy}carbonyl)-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoic acid)

3D SDF for NP0238804 (2-[5-({[3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-12-(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-11-yl]oxy}carbonyl)-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoic acid)

3D-SDF for NP0238804 (2-[5-({[3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-12-(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-11-yl]oxy}carbonyl)-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoic acid)

PDB for NP0238804 (2-[5-({[3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-12-(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-11-yl]oxy}carbonyl)-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoic acid)

3D PDB for NP0238804 (2-[5-({[3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-12-(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-11-yl]oxy}carbonyl)-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoic acid)

SMILES for NP0238804 (2-[5-({[3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-12-(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-11-yl]oxy}carbonyl)-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoic acid)

INCHI for NP0238804 (2-[5-({[3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-12-(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-11-yl]oxy}carbonyl)-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoic acid)

Structure for NP0238804 (2-[5-({[3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-12-(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-11-yl]oxy}carbonyl)-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoic acid)

3D Structure for NP0238804 (2-[5-({[3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-12-(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-11-yl]oxy}carbonyl)-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoic acid)