NP-MRD: Showing NP-Card for hirsutaside D (NP0040913)

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Record Information

Version

2.0

Created at

2021-06-20 22:57:10 UTC

Updated at

2021-06-30 00:15:08 UTC

NP-MRD ID

NP0040913

Secondary Accession Numbers

None

Natural Product Identification

Common Name

hirsutaside D

Provided By

JEOL Database JEOL Logo

Description

hirsutaside D is found in Uncaria hirsuta. hirsutaside D was first documented in 2011 (Xi, W.-B., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100573D          

115121  0  0  0  0            999 V2000
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   -1.8474    2.7394    2.4124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2728    2.8113    2.3520 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7595    2.0124    1.2805 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0982   -0.2608    0.2209 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

115121  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306212100573D          

115121  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0040913

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C([H])O[C@]([H])(O[C@@]2([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@@]([H])(C([H])=C([H])[H])[C@@]1([H])C([H])([H])C([H])([H])C1=C2C(N([H])C3=C([H])C([H])=C([H])C([H])=C23)=C(N=C1[H])C([H])([H])[C@@]1([H])C(=C([H])O[C@]([H])(O[C@@]2([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@@]1([H])C([H])=C([H])[H])C(=O)OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C43H52N2O18/c1-4-19-21(24(38(54)55)16-58-40(19)62-42-36(52)34(50)32(48)28(14-46)60-42)11-10-18-13-44-27(31-30(18)22-8-6-7-9-26(22)45-31)12-23-20(5-2)41(59-17-25(23)39(56)57-3)63-43-37(53)35(51)33(49)29(15-47)61-43/h4-9,13,16-17,19-21,23,28-29,32-37,40-43,45-53H,1-2,10-12,14-15H2,3H3,(H,54,55)/t19-,20-,21+,23+,28-,29-,32-,33-,34+,35+,36-,37-,40+,41+,42+,43+/m0/s1

> <INCHI_KEY>
HDYDLPHIKADNNA-AMBWTDOYSA-N

> <FORMULA>
C43H52N2O18

> <MOLECULAR_WEIGHT>
884.885

> <EXACT_MASS>
884.321512842

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
88.08619574645897

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R)-3-ethenyl-4-[2-(1-{[(2R,3S,4R)-3-ethenyl-5-(methoxycarbonyl)-2-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]methyl}-9H-pyrido[3,4-b]indol-4-yl)ethyl]-2-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylic acid

> <ALOGPS_LOGP>
0.37

> <JCHEM_LOGP>
-1.6799197460524118

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.907816677435758

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.451388356388565

> <JCHEM_PKA_STRONGEST_BASIC>
6.060054022782193

> <JCHEM_POLAR_SURFACE_AREA>
309.5

> <JCHEM_REFRACTIVITY>
214.35859999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,5S,6R)-5-ethenyl-4-[2-(1-{[(2R,3S,4R)-3-ethenyl-5-(methoxycarbonyl)-2-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]methyl}-9H-pyrido[3,4-b]indol-4-yl)ethyl]-6-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydro-4H-pyran-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

115121  0  0  0  0  0  0  0  0999 V2000
    1.4375    2.9421   -0.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9177    3.6633    0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2655    3.0578    1.2837 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2206    3.4828    1.3598 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8474    2.7394    2.4124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2728    2.8113    2.3520 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7595    2.0124    1.2805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1949    1.9908    1.1919 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5527    1.0772    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0982   -0.2608    0.2209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8474    1.5012    2.4962 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2686    1.6707    2.4415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3116    2.2927    3.6890 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8269    1.7273    4.9059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7888    2.2795    3.6993 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3272    3.0880    4.7956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3584    4.9002    1.5796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5282    5.4230    2.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5305    4.8030    3.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1928    5.4275    4.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7894    4.8267    5.1221 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1007    6.7670    4.2596 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651    3.4204    2.6357 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5057    3.1965    2.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9409    1.8474    3.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5548    0.6494    2.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4482   -0.1055    2.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9681   -1.1712    2.0709 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5700   -1.6011    0.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9260   -2.7908    0.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4468   -2.5676   -0.4579 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2777   -1.4513    0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0675   -1.6393    1.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8372   -0.8031    1.8246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8495   -2.8737    1.8848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5592   -3.1276    3.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3702   -0.2604   -0.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7593    0.0959   -1.6602 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1090   -0.8826   -2.2607 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1219   -0.6199   -3.6698 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4334   -0.2996   -4.1335 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2621   -1.4468   -4.0168 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6001   -1.2439   -4.4823 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3700   -2.5512   -4.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3532   -2.8946   -2.8520 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5980   -0.8593   -5.9665 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9202   -0.5670   -6.4215 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7022    0.3639   -6.1829 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6222    0.6391   -7.5903 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3085    0.1220   -5.6062 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5327    1.3215   -5.7488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3722   -2.3313   -1.9929 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4010   -3.4230   -2.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1706   -4.3907   -3.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7334   -0.9270    0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5962   -1.1706   -0.5254 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6203   -0.2517   -0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7139   -0.1463   -1.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6099    0.9064   -1.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4237    1.8153   -0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3368    1.6849    0.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4105    0.6308    0.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2326    0.1928    1.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4307    1.8568   -0.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8925    3.4274   -1.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9545    4.7497   -0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2855    1.9659    1.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7108    3.2492    0.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5804    3.8568    2.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5449    3.0031    0.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6326    1.0484   -0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0656    1.4372   -0.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2516   -0.2010    0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6514    0.4343    2.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5846    1.4306    3.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6880    3.3232    3.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2932    2.1342    5.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4204    1.2632    3.8856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3583    3.1466    4.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8711    6.4136    2.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5866    7.0298    5.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5583    2.7463    3.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8987    3.2920    1.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0282    3.9729    3.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5389    1.7497    4.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0292    1.8427    3.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8750    0.1508    3.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6519   -3.2691   -0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7587   -3.5292    1.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -3.5109   -0.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2922   -4.1300    3.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6392   -3.0978    2.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2717   -2.4075    3.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9686    0.5655   -0.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1033   -0.7294   -1.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8299    0.5319   -3.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0604   -0.4542   -3.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -3.3788   -4.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4137   -2.4594   -4.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499   -3.7308   -2.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2226   -1.6911   -6.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8010   -0.1480   -7.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1575    1.2553   -5.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9036    1.2988   -7.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7929   -0.6525   -6.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2938    1.1570   -5.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4052   -2.3811   -2.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4863   -3.4057   -2.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4348   -5.1393   -3.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2479   -4.4572   -3.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5177   -1.9276   -1.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8735   -0.8613   -2.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4649    1.0113   -1.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1309    2.6289   -0.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2232    2.4017    1.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
 37 32  2  0
 46 43  1  0
 52 53  1  0
 62 61  2  0
 53 54  2  3
 43 42  1  0
 32 33  1  0
 61 60  1  0
 33 35  1  0
 42 41  1  0
 33 34  2  0
 60 59  2  0
 35 36  1  0
 39 40  1  0
 26 25  1  0
 59 58  1  0
 25 24  1  0
 58 57  2  0
 23 24  1  0
 23  3  1  0
 46 47  1  0
 48 49  1  0
 63 55  1  0
 50 51  1  0
 55 29  2  0
 23 19  1  0
  3  4  1  0
  4 17  1  0
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 18 19  2  0
  4  5  1  0
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 19 20  1  0
 20 22  1  0
 28 27  2  0
 20 21  2  0
 44 45  1  0
  3  2  1  0
 27 26  1  0
  2  1  2  3
 26 63  2  0
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 41 50  1  0
 31 30  1  0
 31 52  1  0
 57 56  1  0
 56 55  1  0
 50 48  1  0
 48 46  1  0
  6 15  1  0
 15 13  1  0
 13 11  1  0
 11  8  1  0
  8  7  1  0
  7  6  1  0
 11 12  1  0
 13 14  1  0
 15 16  1  0
 57 62  1  0
  9 10  1  0
 31 32  1  0
 23 82  1  1
 52 39  1  0
  3 67  1  6
 39 38  1  0
 52107  1  6
 38 37  1  0
 31 90  1  6
 41 40  1  0
 43 44  1  0
  8  9  1  0
  6  5  1  0
 41 96  1  1
 46101  1  6
 47102  1  0
 48103  1  1
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 50105  1  6
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 37 94  1  0
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 36 91  1  0
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 24 83  1  0
 24 84  1  0
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 22 81  1  0
  2 66  1  0
  1 64  1  0
  1 65  1  0
  6 69  1  6
 11 74  1  1
 12 75  1  0
 13 76  1  6
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 15 78  1  1
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  9 71  1  0
  9 72  1  0
  8 70  1  6
 10 73  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       1.438   2.942  -0.954  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.918   3.663   0.048  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.266   3.058   1.284  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.221   3.483   1.360  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.847   2.739   2.412  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.273   2.811   2.352  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.760   2.012   1.281  0.00  0.00           O+0
HETATM    8  C   UNK     0      -5.195   1.991   1.192  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.553   1.077   0.010  0.00  0.00           C+0
HETATM   10  O   UNK     0      -5.098  -0.261   0.221  0.00  0.00           O+0
HETATM   11  C   UNK     0      -5.847   1.501   2.496  0.00  0.00           C+0
HETATM   12  O   UNK     0      -7.269   1.671   2.442  0.00  0.00           O+0
HETATM   13  C   UNK     0      -5.312   2.293   3.689  0.00  0.00           C+0
HETATM   14  O   UNK     0      -5.827   1.727   4.906  0.00  0.00           O+0
HETATM   15  C   UNK     0      -3.789   2.280   3.699  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.327   3.088   4.796  0.00  0.00           O+0
HETATM   17  O   UNK     0      -1.358   4.900   1.580  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.528   5.423   2.539  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.531   4.803   3.084  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.193   5.428   4.246  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.789   4.827   5.122  0.00  0.00           O+0
HETATM   22  O   UNK     0       1.101   6.767   4.260  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.965   3.420   2.636  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.506   3.196   2.592  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.941   1.847   3.191  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.555   0.649   2.362  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.448  -0.106   2.737  0.00  0.00           C+0
HETATM   28  N   UNK     0       0.968  -1.171   2.071  0.00  0.00           N+0
HETATM   29  C   UNK     0       1.570  -1.601   0.930  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.926  -2.791   0.259  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.447  -2.568  -0.458  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.278  -1.451   0.125  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.067  -1.639   1.368  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.837  -0.803   1.825  0.00  0.00           O+0
HETATM   35  O   UNK     0      -1.849  -2.874   1.885  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.559  -3.128   3.096  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.370  -0.260  -0.488  0.00  0.00           C+0
HETATM   38  O   UNK     0      -0.759   0.096  -1.660  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.109  -0.883  -2.261  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.122  -0.620  -3.670  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.433  -0.300  -4.133  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.262  -1.447  -4.017  0.00  0.00           O+0
HETATM   43  C   UNK     0       3.600  -1.244  -4.482  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.370  -2.551  -4.247  0.00  0.00           C+0
HETATM   45  O   UNK     0       4.353  -2.895  -2.852  0.00  0.00           O+0
HETATM   46  C   UNK     0       3.598  -0.859  -5.966  0.00  0.00           C+0
HETATM   47  O   UNK     0       4.920  -0.567  -6.422  0.00  0.00           O+0
HETATM   48  C   UNK     0       2.702   0.364  -6.183  0.00  0.00           C+0
HETATM   49  O   UNK     0       2.622   0.639  -7.590  0.00  0.00           O+0
HETATM   50  C   UNK     0       1.309   0.122  -5.606  0.00  0.00           C+0
HETATM   51  O   UNK     0       0.533   1.321  -5.749  0.00  0.00           O+0
HETATM   52  C   UNK     0      -0.372  -2.331  -1.993  0.00  0.00           C+0
HETATM   53  C   UNK     0       0.401  -3.423  -2.709  0.00  0.00           C+0
HETATM   54  C   UNK     0      -0.171  -4.391  -3.438  0.00  0.00           C+0
HETATM   55  C   UNK     0       2.733  -0.927   0.524  0.00  0.00           C+0
HETATM   56  N   UNK     0       3.596  -1.171  -0.525  0.00  0.00           N+0
HETATM   57  C   UNK     0       4.620  -0.252  -0.550  0.00  0.00           C+0
HETATM   58  C   UNK     0       5.714  -0.146  -1.421  0.00  0.00           C+0
HETATM   59  C   UNK     0       6.610   0.906  -1.228  0.00  0.00           C+0
HETATM   60  C   UNK     0       6.424   1.815  -0.195  0.00  0.00           C+0
HETATM   61  C   UNK     0       5.337   1.685   0.677  0.00  0.00           C+0
HETATM   62  C   UNK     0       4.410   0.631   0.505  0.00  0.00           C+0
HETATM   63  C   UNK     0       3.233   0.193   1.207  0.00  0.00           C+0
HETATM   64  H   UNK     0       1.431   1.857  -0.937  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.893   3.427  -1.812  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.955   4.750  -0.017  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.286   1.966   1.187  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.711   3.249   0.406  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.580   3.857   2.219  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.545   3.003   0.952  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.633   1.048  -0.162  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.066   1.437  -0.902  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.252  -0.201   0.715  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.651   0.434   2.659  0.00  0.00           H+0
HETATM   75  H   UNK     0      -7.585   1.431   3.336  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.688   3.323   3.664  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.293   2.134   5.619  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.420   1.263   3.886  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.358   3.147   4.676  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.871   6.414   2.816  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.587   7.030   5.069  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.558   2.746   3.404  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.899   3.292   1.577  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.028   3.973   3.161  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.539   1.750   4.208  0.00  0.00           H+0
HETATM   86  H   UNK     0       4.029   1.843   3.321  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.875   0.151   3.626  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.652  -3.269  -0.404  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.759  -3.529   1.057  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.003  -3.511  -0.351  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.292  -4.130   3.442  0.00  0.00           H+0
HETATM   92  H   UNK     0      -3.639  -3.098   2.921  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.272  -2.408   3.869  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.969   0.566  -0.120  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.103  -0.729  -1.830  0.00  0.00           H+0
HETATM   96  H   UNK     0       1.830   0.532  -3.535  0.00  0.00           H+0
HETATM   97  H   UNK     0       4.060  -0.454  -3.877  0.00  0.00           H+0
HETATM   98  H   UNK     0       3.898  -3.379  -4.787  0.00  0.00           H+0
HETATM   99  H   UNK     0       5.414  -2.459  -4.562  0.00  0.00           H+0
HETATM  100  H   UNK     0       4.850  -3.731  -2.780  0.00  0.00           H+0
HETATM  101  H   UNK     0       3.223  -1.691  -6.576  0.00  0.00           H+0
HETATM  102  H   UNK     0       4.801  -0.148  -7.299  0.00  0.00           H+0
HETATM  103  H   UNK     0       3.158   1.255  -5.733  0.00  0.00           H+0
HETATM  104  H   UNK     0       1.904   1.299  -7.680  0.00  0.00           H+0
HETATM  105  H   UNK     0       0.793  -0.653  -6.188  0.00  0.00           H+0
HETATM  106  H   UNK     0      -0.294   1.157  -5.250  0.00  0.00           H+0
HETATM  107  H   UNK     0      -1.405  -2.381  -2.376  0.00  0.00           H+0
HETATM  108  H   UNK     0       1.486  -3.406  -2.639  0.00  0.00           H+0
HETATM  109  H   UNK     0       0.435  -5.139  -3.940  0.00  0.00           H+0
HETATM  110  H   UNK     0      -1.248  -4.457  -3.559  0.00  0.00           H+0
HETATM  111  H   UNK     0       3.518  -1.928  -1.197  0.00  0.00           H+0
HETATM  112  H   UNK     0       5.874  -0.861  -2.220  0.00  0.00           H+0
HETATM  113  H   UNK     0       7.465   1.011  -1.892  0.00  0.00           H+0
HETATM  114  H   UNK     0       7.131   2.629  -0.054  0.00  0.00           H+0
HETATM  115  H   UNK     0       5.223   2.402   1.483  0.00  0.00           H+0
CONECT    1    2   64   65                                                  
CONECT    2    3    1   66                                                  
CONECT    3   23    4    2   67                                             
CONECT    4    3   17    5   68                                             
CONECT    5    4    6                                                       
CONECT    6   15    7    5   69                                             
CONECT    7    8    6                                                       
CONECT    8   11    7    9   70                                             
CONECT    9   10    8   71   72                                             
CONECT   10    9   73                                                       
CONECT   11   13    8   12   74                                             
CONECT   12   11   75                                                       
CONECT   13   15   11   14   76                                             
CONECT   14   13   77                                                       
CONECT   15    6   13   16   78                                             
CONECT   16   15   79                                                       
CONECT   17    4   18                                                       
CONECT   18   17   19   80                                                  
CONECT   19   23   18   20                                                  
CONECT   20   19   22   21                                                  
CONECT   21   20                                                            
CONECT   22   20   81                                                       
CONECT   23   24    3   19   82                                             
CONECT   24   25   23   83   84                                             
CONECT   25   26   24   85   86                                             
CONECT   26   25   27   63                                                  
CONECT   27   28   26   87                                                  
CONECT   28   29   27                                                       
CONECT   29   55   28   30                                                  
CONECT   30   29   31   88   89                                             
CONECT   31   30   52   32   90                                             
CONECT   32   37   33   31                                                  
CONECT   33   32   35   34                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   91   92   93                                             
CONECT   37   32   38   94                                                  
CONECT   38   39   37                                                       
CONECT   39   40   52   38   95                                             
CONECT   40   39   41                                                       
CONECT   41   42   50   40   96                                             
CONECT   42   43   41                                                       
CONECT   43   46   42   44   97                                             
CONECT   44   45   43   98   99                                             
CONECT   45   44  100                                                       
CONECT   46   43   47   48  101                                             
CONECT   47   46  102                                                       
CONECT   48   49   50   46  103                                             
CONECT   49   48  104                                                       
CONECT   50   51   41   48  105                                             
CONECT   51   50  106                                                       
CONECT   52   53   31   39  107                                             
CONECT   53   52   54  108                                                  
CONECT   54   53  109  110                                                  
CONECT   55   63   29   56                                                  
CONECT   56   57   55  111                                                  
CONECT   57   58   56   62                                                  
CONECT   58   59   57  112                                                  
CONECT   59   60   58  113                                                  
CONECT   60   61   59  114                                                  
CONECT   61   62   60  115                                                  
CONECT   62   61   63   57                                                  
CONECT   63   55   26   62                                                  
CONECT   64    1                                                            
CONECT   65    1                                                            
CONECT   66    2                                                            
CONECT   67    3                                                            
CONECT   68    4                                                            
CONECT   69    6                                                            
CONECT   70    8                                                            
CONECT   71    9                                                            
CONECT   72    9                                                            
CONECT   73   10                                                            
CONECT   74   11                                                            
CONECT   75   12                                                            
CONECT   76   13                                                            
CONECT   77   14                                                            
CONECT   78   15                                                            
CONECT   79   16                                                            
CONECT   80   18                                                            
CONECT   81   22                                                            
CONECT   82   23                                                            
CONECT   83   24                                                            
CONECT   84   24                                                            
CONECT   85   25                                                            
CONECT   86   25                                                            
CONECT   87   27                                                            
CONECT   88   30                                                            
CONECT   89   30                                                            
CONECT   90   31                                                            
CONECT   91   36                                                            
CONECT   92   36                                                            
CONECT   93   36                                                            
CONECT   94   37                                                            
CONECT   95   39                                                            
CONECT   96   41                                                            
CONECT   97   43                                                            
CONECT   98   44                                                            
CONECT   99   44                                                            
CONECT  100   45                                                            
CONECT  101   46                                                            
CONECT  102   47                                                            
CONECT  103   48                                                            
CONECT  104   49                                                            
CONECT  105   50                                                            
CONECT  106   51                                                            
CONECT  107   52                                                            
CONECT  108   53                                                            
CONECT  109   54                                                            
CONECT  110   54                                                            
CONECT  111   56                                                            
CONECT  112   58                                                            
CONECT  113   59                                                            
CONECT  114   60                                                            
CONECT  115   61                                                            
MASTER        0    0    0    0    0    0    0    0  115    0  242    0
END

RDKit          3D

115121  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₃H₅₂N₂O₁₈

Average Mass

884.8850 Da

Monoisotopic Mass

884.32151 Da

IUPAC Name

(2R,3S,4R)-3-ethenyl-4-[2-(1-{[(2R,3S,4R)-3-ethenyl-5-(methoxycarbonyl)-2-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]methyl}-9H-pyrido[3,4-b]indol-4-yl)ethyl]-2-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylic acid

Traditional Name

(4R,5S,6R)-5-ethenyl-4-[2-(1-{[(2R,3S,4R)-3-ethenyl-5-(methoxycarbonyl)-2-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]methyl}-9H-pyrido[3,4-b]indol-4-yl)ethyl]-6-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydro-4H-pyran-3-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C1=C([H])O[C@]([H])(O[C@@]2([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@@]([H])(C([H])=C([H])[H])[C@@]1([H])C([H])([H])C([H])([H])C1=C2C(N([H])C3=C([H])C([H])=C([H])C([H])=C23)=C(N=C1[H])C([H])([H])[C@@]1([H])C(=C([H])O[C@]([H])(O[C@@]2([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@@]1([H])C([H])=C([H])[H])C(=O)OC([H])([H])[H]

InChI Identifier

InChI=1S/C43H52N2O18/c1-4-19-21(24(38(54)55)16-58-40(19)62-42-36(52)34(50)32(48)28(14-46)60-42)11-10-18-13-44-27(31-30(18)22-8-6-7-9-26(22)45-31)12-23-20(5-2)41(59-17-25(23)39(56)57-3)63-43-37(53)35(51)33(49)29(15-47)61-43/h4-9,13,16-17,19-21,23,28-29,32-37,40-43,45-53H,1-2,10-12,14-15H2,3H3,(H,54,55)/t19-,20-,21+,23+,28-,29-,32-,33-,34+,35+,36-,37-,40+,41+,42+,43+/m0/s1

InChI Key

HDYDLPHIKADNNA-AMBWTDOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Uncaria hirsuta	JEOL database	Xi, W.-B., et al, Phyto. Lett. 4, 380 (2011)

Chemical Taxonomy

Classification

Not classified

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	0.37	ALOGPS
logP	-1.7	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	4.45	ChemAxon
pKa (Strongest Basic)	6.06	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	309.5 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	214.36 m³·mol⁻¹	ChemAxon
Polarizability	88.09 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

Not Available

References

General References

Xi, W.-B., et al. (2011). Xi, W.-B., et al, Phyto. Lett. 4, 380 (2011). Phyto. Lett..

Showing NP-Card for hirsutaside D (NP0040913)

MOL for NP0040913 (hirsutaside D)

3D MOL for NP0040913 (hirsutaside D)

3D SDF for NP0040913 (hirsutaside D)

3D-SDF for NP0040913 (hirsutaside D)

PDB for NP0040913 (hirsutaside D)

3D PDB for NP0040913 (hirsutaside D)

SMILES for NP0040913 (hirsutaside D)

INCHI for NP0040913 (hirsutaside D)

Structure for NP0040913 (hirsutaside D)

3D Structure for NP0040913 (hirsutaside D)