NP-MRD: Showing NP-Card for Lambertianin B (NP0049698)

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Record Information

Version

1.0

Created at

2022-03-17 21:16:39 UTC

Updated at

2022-03-17 21:16:39 UTC

NP-MRD ID

NP0049698

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Lambertianin B

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241216432D          

156175  0  0  0  0            999 V2000
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M  END


  Mrv0541 02241216432D          

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154155  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0049698

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)OC1C(COC2=O)OC(OC(=O)C2=CC(O)=C(O)C(OC3=C(O)C(O)=C(O)C4=C3C(=O)OC3C(COC(=O)C5=C4C(O)=C(O)C(O)=C5)OC(OC(=O)C4=CC(O)=C(O)C(OC5=C(O)C(O)=C6OC(=O)C7=CC(O)=C(O)C8=C7C6=C5C(=O)O8)=C4)C4OC(=O)C5=CC(O)=C(O)C(O)=C5C5=C(O)C(O)=C(O)C=C5C(=O)OC34)=C2)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC12

> <INCHI_IDENTIFIER>
InChI=1S/C96H58O60/c97-25-1-15(83(129)155-95-81-79(151-88(134)20-8-30(102)55(111)63(119)41(20)43-22(90(136)153-81)10-32(104)57(113)65(43)121)73-37(145-95)13-141-85(131)17-5-27(99)53(109)61(117)39(17)40-19(87(133)147-73)7-29(101)54(110)62(40)118)3-35(51(25)107)143-77-49-47(68(124)69(125)70(77)126)45-18(6-28(100)59(115)67(45)123)86(132)142-14-38-74(148-93(49)139)80-82(154-91(137)23-11-33(105)58(114)66(122)44(23)42-21(89(135)152-80)9-31(103)56(112)64(42)120)96(146-38)156-84(130)16-2-26(98)52(108)36(4-16)144-78-50-48-46-24(92(138)149-76(48)71(127)72(78)128)12-34(106)60(116)75(46)150-94(50)140/h1-12,37-38,73-74,79-82,95-128H,13-14H2

> <INCHI_KEY>
KQHYALTVYSPZPQ-UHFFFAOYSA-N

> <FORMULA>
C96H58O60

> <MOLECULAR_WEIGHT>
2171.4517

> <EXACT_MASS>
2170.148729176

> <JCHEM_ACCEPTOR_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
188.17760498202225

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
32

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5,7,9,11,13,15,26(31),27,29,32(37),33,35-dodecaen-20-yl 3-({20-[3,4-dihydroxy-5-({6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaen-5-yl}oxy)benzoyloxy]-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5,7,9,11,13,15,26(31),27,29,32(37),33,35-dodecaen-36-yl}oxy)-4,5-dihydroxybenzoate

> <ALOGPS_LOGP>
4.27

> <JCHEM_LOGP>
9.054014379999998

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
20

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
6.141067729110028

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2448383776681875

> <JCHEM_PKA_STRONGEST_BASIC>
-4.796194367160372

> <JCHEM_POLAR_SURFACE_AREA>
999.8800000000008

> <JCHEM_REFRACTIVITY>
492.81799999999936

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5,7,9,11,13,15,26(31),27,29,32(37),33,35-dodecaen-20-yl 3-({20-[3,4-dihydroxy-5-({6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaen-5-yl}oxy)benzoyloxy]-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5,7,9,11,13,15,26(31),27,29,32(37),33,35-dodecaen-36-yl}oxy)-4,5-dihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0     -13.236   5.758   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0     -13.236   4.262   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.731   4.262   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -14.731   5.758   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -16.078   6.505   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0     -16.078   8.001   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0     -11.591   3.963   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -9.946   3.963   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.198   2.618   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.946   1.272   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0     -11.591   1.272   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -6.954   6.655   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -6.805   8.300   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -5.309   8.300   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0     -16.078  -2.467   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0     -16.078  -0.971   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -14.731  -0.224   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -14.731   1.272   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -13.236   1.272   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0     -13.236  -0.224   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0     -18.621  -0.971   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0     -17.274  -0.224   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -17.274   1.272   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -16.078   2.020   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -16.078   3.515   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -17.274   4.262   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -18.621   3.515   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0     -18.621   2.020   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -7.702   2.618   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -6.954   3.963   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.702   5.309   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -9.198   5.309   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -9.946   6.655   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -9.946   8.300   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0     -11.591   8.300   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -5.309   3.963   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -3.813   3.963   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -3.813   2.319   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0     -17.274   5.758   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -18.621   6.505   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -3.065  11.291   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -4.561  11.291   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.309   9.946   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -6.805   9.796   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -7.702  11.142   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -6.954  12.488   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -5.309  12.488   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -4.561  13.834   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0     -13.984  11.142   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0     -12.488  11.142   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -11.591   9.796   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -9.946   9.796   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -9.198  11.142   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -9.946  12.488   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -9.198  13.834   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -7.702  13.834   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0     -11.591  12.488   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0     -12.488  13.834   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       3.365   5.309   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       4.411   3.963   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       6.057   5.010   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0       7.552   5.010   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       8.300   3.664   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       7.552   2.319   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0       6.057   2.319   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0       6.057   0.823   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       7.552   0.823   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       8.749  -3.963   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0       7.403  -3.065   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       7.403  -1.570   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       6.057  -0.822   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       4.711  -1.570   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       4.711  -3.065   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0       3.365  -3.963   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0       2.018   6.206   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0       0.524   5.458   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       0.524   3.963   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      -0.822   3.067   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      -2.168   3.963   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      -2.168   5.458   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      -0.822   6.206   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0      -0.822   7.852   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0       2.018   3.067   0.000  0.00  0.00           O+0
HETATM   84  C   UNK     0       2.018   1.571   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0       3.365   0.823   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0       3.365  -0.822   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0       2.018  -1.570   0.000  0.00  0.00           C+0
HETATM   88  O   UNK     0       2.018  -3.065   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0      -0.822   1.571   0.000  0.00  0.00           O+0
HETATM   90  C   UNK     0       0.524   0.823   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0       0.524  -0.822   0.000  0.00  0.00           C+0
HETATM   92  O   UNK     0      -0.822  -1.570   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0       9.946   3.664   0.000  0.00  0.00           O+0
HETATM   94  C   UNK     0      10.693   5.010   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0       9.946   6.356   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0       8.300   6.356   0.000  0.00  0.00           C+0
HETATM   97  O   UNK     0       7.552   7.702   0.000  0.00  0.00           O+0
HETATM   98  C   UNK     0       7.552   9.497   0.000  0.00  0.00           C+0
HETATM   99  O   UNK     0       6.057   9.497   0.000  0.00  0.00           O+0
HETATM  100  O   UNK     0      12.189   5.010   0.000  0.00  0.00           O+0
HETATM  101  C   UNK     0      12.189   3.515   0.000  0.00  0.00           C+0
HETATM  102  O   UNK     0      12.189   2.020   0.000  0.00  0.00           O+0
HETATM  103  O   UNK     0      10.693   7.702   0.000  0.00  0.00           O+0
HETATM  104  C   UNK     0      10.693   9.497   0.000  0.00  0.00           C+0
HETATM  105  O   UNK     0      12.189   9.497   0.000  0.00  0.00           O+0
HETATM  106  O   UNK     0       5.309  15.031   0.000  0.00  0.00           O+0
HETATM  107  C   UNK     0       6.057  13.685   0.000  0.00  0.00           C+0
HETATM  108  C   UNK     0       5.309  12.338   0.000  0.00  0.00           C+0
HETATM  109  O   UNK     0       3.813  12.338   0.000  0.00  0.00           O+0
HETATM  110  O   UNK     0       8.450  15.031   0.000  0.00  0.00           O+0
HETATM  111  C   UNK     0       7.552  13.685   0.000  0.00  0.00           C+0
HETATM  112  C   UNK     0       8.450  12.338   0.000  0.00  0.00           C+0
HETATM  113  C   UNK     0       7.552  10.993   0.000  0.00  0.00           C+0
HETATM  114  C   UNK     0       6.057  10.993   0.000  0.00  0.00           C+0
HETATM  115  O   UNK     0      14.582  12.338   0.000  0.00  0.00           O+0
HETATM  116  C   UNK     0      13.086  12.338   0.000  0.00  0.00           C+0
HETATM  117  C   UNK     0      12.189  10.993   0.000  0.00  0.00           C+0
HETATM  118  C   UNK     0      10.693  10.993   0.000  0.00  0.00           C+0
HETATM  119  C   UNK     0       9.946  12.338   0.000  0.00  0.00           C+0
HETATM  120  C   UNK     0      10.693  13.685   0.000  0.00  0.00           C+0
HETATM  121  C   UNK     0      12.189  13.685   0.000  0.00  0.00           C+0
HETATM  122  O   UNK     0      13.086  15.031   0.000  0.00  0.00           O+0
HETATM  123  O   UNK     0       9.946  15.031   0.000  0.00  0.00           O+0
HETATM  124  C   UNK     0       6.057  -3.963   0.000  0.00  0.00           C+0
HETATM  125  O   UNK     0       6.057  -5.608   0.000  0.00  0.00           O+0
HETATM  126  C   UNK     0      16.975   3.515   0.000  0.00  0.00           C+0
HETATM  127  O   UNK     0      18.621   3.515   0.000  0.00  0.00           O+0
HETATM  128  O   UNK     0      16.975   6.206   0.000  0.00  0.00           O+0
HETATM  129  C   UNK     0      16.227   4.860   0.000  0.00  0.00           C+0
HETATM  130  C   UNK     0      14.582   4.860   0.000  0.00  0.00           C+0
HETATM  131  C   UNK     0      13.834   3.515   0.000  0.00  0.00           C+0
HETATM  132  C   UNK     0      14.582   2.170   0.000  0.00  0.00           C+0
HETATM  133  C   UNK     0      16.227   2.170   0.000  0.00  0.00           C+0
HETATM  134  O   UNK     0      17.125   0.823   0.000  0.00  0.00           O+0
HETATM  135  C   UNK     0      12.787  -4.860   0.000  0.00  0.00           C+0
HETATM  136  C   UNK     0      11.890  -6.505   0.000  0.00  0.00           C+0
HETATM  137  C   UNK     0      12.787  -8.300   0.000  0.00  0.00           C+0
HETATM  138  C   UNK     0      11.890  -9.946   0.000  0.00  0.00           C+0
HETATM  139  C   UNK     0      12.787 -11.591   0.000  0.00  0.00           C+0
HETATM  140  C   UNK     0      11.890 -13.385   0.000  0.00  0.00           C+0
HETATM  141  C   UNK     0       9.946 -13.385   0.000  0.00  0.00           C+0
HETATM  142  O   UNK     0       8.899 -15.031   0.000  0.00  0.00           O+0
HETATM  143  O   UNK     0       6.954 -11.591   0.000  0.00  0.00           O+0
HETATM  144  C   UNK     0       8.899 -11.591   0.000  0.00  0.00           C+0
HETATM  145  C   UNK     0       9.946  -9.946   0.000  0.00  0.00           C+0
HETATM  146  O   UNK     0       8.899  -8.300   0.000  0.00  0.00           O+0
HETATM  147  C   UNK     0       9.946  -6.505   0.000  0.00  0.00           C+0
HETATM  148  O   UNK     0       8.599  -5.458   0.000  0.00  0.00           O+0
HETATM  149  O   UNK     0      15.778 -13.385   0.000  0.00  0.00           O+0
HETATM  150  C   UNK     0      14.731 -11.591   0.000  0.00  0.00           C+0
HETATM  151  O   UNK     0      15.778  -9.946   0.000  0.00  0.00           O+0
HETATM  152  C   UNK     0      14.731  -8.300   0.000  0.00  0.00           C+0
HETATM  153  C   UNK     0      15.778  -6.505   0.000  0.00  0.00           C+0
HETATM  154  C   UNK     0      14.731  -4.860   0.000  0.00  0.00           C+0
HETATM  155  O   UNK     0      15.928  -3.365   0.000  0.00  0.00           O+0
HETATM  156  O   UNK     0      17.424  -5.608   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   25                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   39                                                  
CONECT    6    5                                                            
CONECT    7    2    8                                                       
CONECT    8    7    9   32                                                  
CONECT    9    8   10   29                                                  
CONECT   10    9   11                                                       
CONECT   11   10   19                                                       
CONECT   12   13   31                                                       
CONECT   13   12   14   44                                                  
CONECT   14   13                                                            
CONECT   15   16                                                            
CONECT   16   15   17   22                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   24                                                  
CONECT   19   11   18   20                                                  
CONECT   20   19                                                            
CONECT   21   22                                                            
CONECT   22   16   21   23                                                  
CONECT   23   22   24   28                                                  
CONECT   24   18   23   25                                                  
CONECT   25    3   24   26                                                  
CONECT   26   25   27   39                                                  
CONECT   27   26                                                            
CONECT   28   23                                                            
CONECT   29    9   30                                                       
CONECT   30   29   31   36                                                  
CONECT   31   12   30   32                                                  
CONECT   32    8   31   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   52                                                  
CONECT   35   34                                                            
CONECT   36   30   37                                                       
CONECT   37   36   38   79                                                  
CONECT   38   37                                                            
CONECT   39    5   26   40                                                  
CONECT   40   39                                                            
CONECT   41   42                                                            
CONECT   42   41   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   13   43   45                                                  
CONECT   45   44   46   53                                                  
CONECT   46   45   47   56                                                  
CONECT   47   42   46   48                                                  
CONECT   48   47                                                            
CONECT   49   50                                                            
CONECT   50   49   51   57                                                  
CONECT   51   50   52                                                       
CONECT   52   34   51   53                                                  
CONECT   53   45   52   54                                                  
CONECT   54   53   55   57                                                  
CONECT   55   54                                                            
CONECT   56   46                                                            
CONECT   57   50   54   58                                                  
CONECT   58   57                                                            
CONECT   59   60                                                            
CONECT   60   59   61   85                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63   96                                                  
CONECT   63   62   64   93                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67   71                                                  
CONECT   67   66                                                            
CONECT   68   69                                                            
CONECT   69   68   70  124                                                  
CONECT   70   69   71                                                       
CONECT   71   66   70   72                                                  
CONECT   72   71   73   86                                                  
CONECT   73   72   74  124                                                  
CONECT   74   73                                                            
CONECT   75   76                                                            
CONECT   76   75   77   81                                                  
CONECT   77   76   78   83                                                  
CONECT   78   77   79                                                       
CONECT   79   37   78   80                                                  
CONECT   80   79   81                                                       
CONECT   81   76   80   82                                                  
CONECT   82   81                                                            
CONECT   83   77   84                                                       
CONECT   84   83   85   90                                                  
CONECT   85   60   84   86                                                  
CONECT   86   72   85   87                                                  
CONECT   87   86   88   91                                                  
CONECT   88   87                                                            
CONECT   89   90                                                            
CONECT   90   84   89   91                                                  
CONECT   91   87   90   92                                                  
CONECT   92   91                                                            
CONECT   93   63   94                                                       
CONECT   94   93   95  100                                                  
CONECT   95   94   96  103                                                  
CONECT   96   62   95   97                                                  
CONECT   97   96   98                                                       
CONECT   98   97   99  113                                                  
CONECT   99   98                                                            
CONECT  100   94  101                                                       
CONECT  101  100  102  131                                                  
CONECT  102  101                                                            
CONECT  103   95  104                                                       
CONECT  104  103  105  118                                                  
CONECT  105  104                                                            
CONECT  106  107                                                            
CONECT  107  106  108  111                                                  
CONECT  108  107  109  114                                                  
CONECT  109  108                                                            
CONECT  110  111                                                            
CONECT  111  107  110  112                                                  
CONECT  112  111  113  119                                                  
CONECT  113   98  112  114                                                  
CONECT  114  108  113                                                       
CONECT  115  116                                                            
CONECT  116  115  117  121                                                  
CONECT  117  116  118                                                       
CONECT  118  104  117  119                                                  
CONECT  119  112  118  120                                                  
CONECT  120  119  121  123                                                  
CONECT  121  116  120  122                                                  
CONECT  122  121                                                            
CONECT  123  120                                                            
CONECT  124   69   73  125                                                  
CONECT  125  124                                                            
CONECT  126  127  129  133                                                  
CONECT  127  126                                                            
CONECT  128  129                                                            
CONECT  129  126  128  130                                                  
CONECT  130  129  131                                                       
CONECT  131  101  130  132                                                  
CONECT  132  131  133                                                       
CONECT  133  126  132  134                                                  
CONECT  134  133  135                                                       
CONECT  135  134  136  154                                                  
CONECT  136  135  137  147                                                  
CONECT  137  136  138  152                                                  
CONECT  138  137  139  145                                                  
CONECT  139  138  140  150                                                  
CONECT  140  139  141                                                       
CONECT  141  140  142  144                                                  
CONECT  142  141                                                            
CONECT  143  144                                                            
CONECT  144  141  143  145                                                  
CONECT  145  138  144  146                                                  
CONECT  146  145  147                                                       
CONECT  147  136  146  148                                                  
CONECT  148  147                                                            
CONECT  149  150                                                            
CONECT  150  139  149  151                                                  
CONECT  151  150  152                                                       
CONECT  152  137  151  153                                                  
CONECT  153  152  154  156                                                  
CONECT  154  135  153  155                                                  
CONECT  155  154                                                            
CONECT  156  153                                                            
MASTER        0    0    0    0    0    0    0    0  156    0  350    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₉₆H₅₈O₆₀

Average Mass

2171.4517 Da

Monoisotopic Mass

2170.14873 Da

IUPAC Name

7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5,7,9,11,13,15,26(31),27,29,32(37),33,35-dodecaen-20-yl 3-({20-[3,4-dihydroxy-5-({6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaen-5-yl}oxy)benzoyloxy]-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5,7,9,11,13,15,26(31),27,29,32(37),33,35-dodecaen-36-yl}oxy)-4,5-dihydroxybenzoate

Traditional Name

CAS Registry Number

152580-83-1

SMILES

OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)OC1C(COC2=O)OC(OC(=O)C2=CC(O)=C(O)C(OC3=C(O)C(O)=C(O)C4=C3C(=O)OC3C(COC(=O)C5=C4C(O)=C(O)C(O)=C5)OC(OC(=O)C4=CC(O)=C(O)C(OC5=C(O)C(O)=C6OC(=O)C7=CC(O)=C(O)C8=C7C6=C5C(=O)O8)=C4)C4OC(=O)C5=CC(O)=C(O)C(O)=C5C5=C(O)C(O)=C(O)C=C5C(=O)OC34)=C2)C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC12

InChI Identifier

InChI=1S/C96H58O60/c97-25-1-15(83(129)155-95-81-79(151-88(134)20-8-30(102)55(111)63(119)41(20)43-22(90(136)153-81)10-32(104)57(113)65(43)121)73-37(145-95)13-141-85(131)17-5-27(99)53(109)61(117)39(17)40-19(87(133)147-73)7-29(101)54(110)62(40)118)3-35(51(25)107)143-77-49-47(68(124)69(125)70(77)126)45-18(6-28(100)59(115)67(45)123)86(132)142-14-38-74(148-93(49)139)80-82(154-91(137)23-11-33(105)58(114)66(122)44(23)42-21(89(135)152-80)9-31(103)56(112)64(42)120)96(146-38)156-84(130)16-2-26(98)52(108)36(4-16)144-78-50-48-46-24(92(138)149-76(48)71(127)72(78)128)12-34(106)60(116)75(46)150-94(50)140/h1-12,37-38,73-74,79-82,95-128H,13-14H2

InChI Key

KQHYALTVYSPZPQ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Rubus idaeus	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Ellagic_acid
7,8-dihydroxycoumarin
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Isocoumarin
Dihydroxybenzoic acid
Diaryl ether
Coumarin
Benzoate ester
1-benzopyran
2-benzopyran
Benzopyran
Benzoic acid or derivatives
Phenoxy compound
Phenol ether
Benzoyl
Catechol
Phenol
Pyranone
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Pyran
Oxane
Monosaccharide
Vinylogous ester
Heteroaromatic compound
Carboxylic acid ester
Lactone
Ether
Acetal
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Polyol
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Organic oxide
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	4.27	ALOGPS
logP	9.05	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	3.24	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	46	ChemAxon
Hydrogen Donor Count	32	ChemAxon
Polar Surface Area	999.88 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	492.82 m³·mol⁻¹	ChemAxon
Polarizability	188.18 Å³	ChemAxon
Number of Rings	20	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

FDB020492

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

Not Available

Showing NP-Card for Lambertianin B (NP0049698)

MOL for NP0049698 (Lambertianin B)

3D MOL for NP0049698 (Lambertianin B)

3D SDF for NP0049698 (Lambertianin B)

3D-SDF for NP0049698 (Lambertianin B)

PDB for NP0049698 (Lambertianin B)

3D PDB for NP0049698 (Lambertianin B)

SMILES for NP0049698 (Lambertianin B)

INCHI for NP0049698 (Lambertianin B)

Structure for NP0049698 (Lambertianin B)

3D Structure for NP0049698 (Lambertianin B)