NP-MRD: Showing NP-Card for nudicaulin II (NP0043151)

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Record Information

Version

2.0

Created at

2021-06-21 00:38:19 UTC

Updated at

2021-06-30 00:18:40 UTC

NP-MRD ID

NP0043151

Secondary Accession Numbers

None

Natural Product Identification

Common Name

nudicaulin II

Provided By

JEOL Database JEOL Logo

Description

Nudicaulin II belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. nudicaulin II is found in Papaver nudicaule. nudicaulin II was first documented in 2013 (Tatsis, E. C., et al.). Based on a literature review very few articles have been published on Nudicaulin II.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102383D          

107115  0  0  0  0            999 V2000
    2.3110   -4.8439    6.4872 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8539   -4.6832    5.1788 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7633   -3.4517    5.1216 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9462   -2.3040    5.3872 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6528   -1.0632    5.2292 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7884    0.0326    5.5610 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8359    0.4011    4.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1977    1.6216    4.9385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1962    2.1154    4.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4255    3.2750    4.4525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1427    1.4031    2.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4617    0.1879    2.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4503   -0.3345    3.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0243   -0.4592    1.6074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0587    0.4002    1.0613 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8212    0.8003   -0.2886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3102   -0.2098   -1.1461 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1171   -0.2316   -1.0288 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7188   -1.2256   -1.8714 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2130   -1.2645   -1.5392 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8274   -0.0165   -1.8511 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4551   -0.8745   -3.3437 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0027   -1.8455   -4.2399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0582   -0.8130   -3.5716 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3343   -0.3937   -4.9224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7188    0.1561   -2.5879 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1372    0.0293   -2.7760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8076    1.2774   -2.9587 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3504    1.7138   -1.7177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0694    2.9568   -1.8470 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5049    3.4201   -0.4513 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3534    3.7812    0.3153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2790    2.7538   -2.7704 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0083    3.9682   -2.9567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8003    2.2457   -4.1330 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9436    1.9521   -4.9531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9282    1.0037   -3.9778 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3981    0.6525   -5.2685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4488   -0.2312    1.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8240   -1.5306    0.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2274   -2.7063    1.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5827   -3.9423    0.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5346   -4.0037   -0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8442   -5.2309   -0.9153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1453   -2.8487   -0.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7915   -1.6132   -0.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2762    0.5101    1.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5142    1.6873    2.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1907    2.5299    3.1136 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4715    1.9057    3.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5530    2.4061    3.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7350    1.6567    3.9428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8207    0.4254    3.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7281   -0.0836    2.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5729    0.6683    2.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1180    1.7089    1.9116 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8646   -0.9984    6.1861 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6839    0.1524    5.9220 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7357   -2.2453    6.0329 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7603   -2.2325    7.0409 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9009   -3.5207    6.1495 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7618   -4.6412    5.9264 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8151   -4.0216    6.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0135   -4.5753    4.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4000   -5.5951    4.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1640   -3.3834    4.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0084   -0.9528    4.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4819    2.1819    5.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3098    3.3051    4.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8790   -1.2969    3.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -1.1922   -0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3008   -2.2112   -1.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7264   -2.0488   -2.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669   -1.4496   -0.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3692    0.6488   -1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8846    0.1000   -3.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9597   -1.6597   -4.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5016   -1.8128   -3.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2414   -0.9547   -5.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3797    1.1746   -2.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1260    2.0344   -3.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3873    3.7141   -2.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1564    4.2971   -0.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0222    2.6129    0.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6556    3.9046    1.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9722    2.0231   -2.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6188    3.7894   -3.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2543    3.0368   -4.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5786    1.4892   -5.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5410    0.1530   -3.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6046    0.0974   -5.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4869   -2.6742    1.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1202   -4.8545    0.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5268   -5.1238   -1.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8871   -2.8856   -1.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2604   -0.7091   -0.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4828    3.3506    4.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6001    2.0280    4.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7515   -0.1378    3.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7905   -1.0337    2.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8830    2.6169    1.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5184   -0.9037    7.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4560    0.0568    6.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2685   -2.2207    5.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1922   -3.1080    6.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5173   -3.5936    7.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3138   -5.4188    6.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
 61 62  1  0  0  0  0
 59 60  1  0  0  0  0
 57 58  1  0  0  0  0
 37 38  1  0  0  0  0
  2  1  1  0  0  0  0
 47 55  1  0  0  0  0
 17 26  1  0  0  0  0
 50 49  1  0  0  0  0
 49 48  2  0  0  0  0
 26 24  1  0  0  0  0
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 22 19  1  0  0  0  0
 55 54  1  0  0  0  0
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 51 50  1  0  0  0  0
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 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 48 56  1  0  0  0  0
 15 39  1  0  0  0  0
 39 47  2  0  0  0  0
 15 56  1  0  0  0  0
 20 21  1  0  0  0  0
 56 11  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 31 32  1  0  0  0  0
 12 11  2  0  0  0  0
 28 37  1  0  0  0  0
 11  9  1  0  0  0  0
 37 35  1  0  0  0  0
  9  8  2  0  0  0  0
 35 33  1  0  0  0  0
  8  7  1  0  0  0  0
 33 30  1  0  0  0  0
  7 13  2  0  0  0  0
 13 12  1  0  0  0  0
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 39 40  1  0  0  0  0
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M  END

     RDKit          3D

107115  0  0  0  0  0  0  0  0999 V2000
    2.3110   -4.8439    6.4872 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8539   -4.6832    5.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -3.4517    5.1216 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9462   -2.3040    5.3872 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6528   -1.0632    5.2292 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7884    0.0326    5.5610 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8359    0.4011    4.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1977    1.6216    4.9385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1962    2.1154    4.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4255    3.2750    4.4525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1427    1.4031    2.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4617    0.1879    2.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4503   -0.3345    3.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0243   -0.4592    1.6074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0587    0.4002    1.0613 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8212    0.8003   -0.2886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3102   -0.2098   -1.1461 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1171   -0.2316   -1.0288 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7188   -1.2256   -1.8714 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2130   -1.2645   -1.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8274   -0.0165   -1.8511 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4551   -0.8745   -3.3437 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0027   -1.8455   -4.2399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0582   -0.8130   -3.5716 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3343   -0.3937   -4.9224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7188    0.1561   -2.5879 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1372    0.0293   -2.7760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8076    1.2774   -2.9587 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3504    1.7138   -1.7177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0694    2.9568   -1.8470 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5049    3.4201   -0.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3534    3.7812    0.3153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2790    2.7538   -2.7704 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306212102383D          

107115  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0043151

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=C2C3=C(N=C2[C@@]2([H])C4=C(O[C@@]12O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H])C([H])=C(O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H])C([H])=C4O[H])C([H])=C([H])C([H])=C3[H]

> <INCHI_IDENTIFIER>
InChI=1S/C41H45NO20/c43-11-21-29(48)32(51)35(54)38(57-21)56-16-9-19(47)25-20(10-16)61-41(26(14-5-7-15(46)8-6-14)24-17-3-1-2-4-18(17)42-28(24)27(25)41)62-40-37(34(53)31(50)23(13-45)59-40)60-39-36(55)33(52)30(49)22(12-44)58-39/h1-10,21-23,27,29-40,43-55H,11-13H2/t21-,22-,23-,27-,29-,30-,31-,32+,33+,34+,35-,36-,37-,38-,39+,40+,41-/m1/s1

> <INCHI_KEY>
GUXXLLLIOWRTSK-KLQIKSOQSA-N

> <FORMULA>
C41H45NO20

> <MOLECULAR_WEIGHT>
871.798

> <EXACT_MASS>
871.253492853

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
85.80836068123659

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2R,10S)-10-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-11-(4-hydroxyphenyl)-9-oxa-19-azapentacyclo[10.7.0.0^{2,10}.0^{3,8}.0^{13,18}]nonadeca-1(19),3(8),4,6,11,13(18),14,16-octaen-6-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.16

> <JCHEM_LOGP>
-1.5333787299999992

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.413769303318073

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.800221727070095

> <JCHEM_PKA_STRONGEST_BASIC>
-3.64867707747175

> <JCHEM_POLAR_SURFACE_AREA>
339.96000000000004

> <JCHEM_REFRACTIVITY>
204.87030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2R,10S)-10-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-11-(4-hydroxyphenyl)-9-oxa-19-azapentacyclo[10.7.0.0^{2,10}.0^{3,8}.0^{13,18}]nonadeca-1(19),3(8),4,6,11,13(18),14,16-octaen-6-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

107115  0  0  0  0  0  0  0  0999 V2000
    2.3110   -4.8439    6.4872 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7884    0.0326    5.5610 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1977    1.6216    4.9385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1962    2.1154    4.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4617    0.1879    2.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1453   -2.8487   -0.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7915   -1.6132   -0.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2762    0.5101    1.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5142    1.6873    2.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1907    2.5299    3.1136 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4715    1.9057    3.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5530    2.4061    3.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7350    1.6567    3.9428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8207    0.4254    3.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7281   -0.0836    2.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5729    0.6683    2.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1180    1.7089    1.9116 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8646   -0.9984    6.1861 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6839    0.1524    5.9220 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7357   -2.2453    6.0329 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7603   -2.2325    7.0409 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9009   -3.5207    6.1495 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7618   -4.6412    5.9264 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8151   -4.0216    6.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0135   -4.5753    4.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4000   -5.5951    4.9205 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1640   -3.3834    4.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8871   -2.8856   -1.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2604   -0.7091   -0.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4828    3.3506    4.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6001    2.0280    4.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7515   -0.1378    3.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7905   -1.0337    2.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8830    2.6169    1.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5184   -0.9037    7.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4560    0.0568    6.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2685   -2.2207    5.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1922   -3.1080    6.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5173   -3.5936    7.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3138   -5.4188    6.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
  4  5  1  0
 61 62  1  0
 59 60  1  0
 57 58  1  0
 37 38  1  0
  2  1  1  0
 47 55  1  0
 17 26  1  0
 50 49  1  0
 49 48  2  0
 26 24  1  0
 24 22  1  0
 50 55  2  0
 22 19  1  0
 55 54  1  0
 19 18  1  0
 54 53  2  0
 18 17  1  0
 53 52  1  0
 52 51  2  0
 51 50  1  0
 47 48  1  0
 22 23  1  0
 24 25  1  0
 26 27  1  0
 48 56  1  0
 15 39  1  0
 39 47  2  0
 15 56  1  0
 20 21  1  0
 56 11  1  0
 12 14  1  0
 14 15  1  0
 31 32  1  0
 12 11  2  0
 28 37  1  0
 11  9  1  0
 37 35  1  0
  9  8  2  0
 35 33  1  0
  8  7  1  0
 33 30  1  0
  7 13  2  0
 13 12  1  0
 30 29  1  0
 39 40  1  0
 29 28  1  0
 40 41  2  0
 41 42  1  0
 33 34  1  0
 42 43  2  0
 35 36  1  0
 43 45  1  0
  5 57  1  0
 45 46  2  0
 46 40  1  0
 57 59  1  0
  9 10  1  0
  7  6  1  0
 59 61  1  0
 43 44  1  0
 15 16  1  6
 61  3  1  0
 56101  1  6
 30 31  1  0
 28 27  1  0
 19 20  1  0
 17 16  1  0
  3  2  1  0
  5  6  1  0
 28 81  1  6
 33 86  1  1
 34 87  1  0
 35 88  1  6
 36 89  1  0
 37 90  1  1
 38 91  1  0
 31 83  1  0
 31 84  1  0
 30 82  1  6
 32 85  1  0
 17 71  1  1
 22 76  1  6
 23 77  1  0
 24 78  1  6
 25 79  1  0
 26 80  1  6
 20 73  1  0
 20 74  1  0
 19 72  1  1
 21 75  1  0
  5 67  1  6
 61106  1  1
 62107  1  0
 59104  1  6
 60105  1  0
 57102  1  1
 58103  1  0
  2 64  1  0
  2 65  1  0
  3 66  1  6
  1 63  1  0
 54100  1  0
 53 99  1  0
 52 98  1  0
 51 97  1  0
  8 68  1  0
 13 70  1  0
 41 92  1  0
 42 93  1  0
 45 95  1  0
 46 96  1  0
 10 69  1  0
 44 94  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  O   UNK     0       2.311  -4.844   6.487  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.854  -4.683   5.179  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.763  -3.452   5.122  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.946  -2.304   5.387  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.653  -1.063   5.229  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.788   0.033   5.561  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.836   0.401   4.651  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.198   1.622   4.939  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.196   2.115   4.107  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.426   3.275   4.452  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.143   1.403   2.977  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.462   0.188   2.713  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.450  -0.335   3.527  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.024  -0.459   1.607  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.059   0.400   1.061  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.821   0.800  -0.289  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.310  -0.210  -1.146  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.117  -0.232  -1.029  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.719  -1.226  -1.871  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.213  -1.264  -1.539  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.827  -0.017  -1.851  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.455  -0.875  -3.344  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.003  -1.845  -4.240  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.058  -0.813  -3.572  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.334  -0.394  -4.922  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.719   0.156  -2.588  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.137   0.029  -2.776  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.808   1.277  -2.959  0.00  0.00           C+0
HETATM   29  O   UNK     0      -3.350   1.714  -1.718  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.069   2.957  -1.847  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.505   3.420  -0.451  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.353   3.781   0.315  0.00  0.00           O+0
HETATM   33  C   UNK     0      -5.279   2.754  -2.770  0.00  0.00           C+0
HETATM   34  O   UNK     0      -6.008   3.968  -2.957  0.00  0.00           O+0
HETATM   35  C   UNK     0      -4.800   2.246  -4.133  0.00  0.00           C+0
HETATM   36  O   UNK     0      -5.944   1.952  -4.953  0.00  0.00           O+0
HETATM   37  C   UNK     0      -3.928   1.004  -3.978  0.00  0.00           C+0
HETATM   38  O   UNK     0      -3.398   0.653  -5.269  0.00  0.00           O+0
HETATM   39  C   UNK     0      -2.449  -0.231   1.223  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.824  -1.531   0.673  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.227  -2.706   1.144  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.583  -3.942   0.601  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.535  -4.004  -0.410  0.00  0.00           C+0
HETATM   44  O   UNK     0      -3.844  -5.231  -0.915  0.00  0.00           O+0
HETATM   45  C   UNK     0      -4.145  -2.849  -0.885  0.00  0.00           C+0
HETATM   46  C   UNK     0      -3.792  -1.613  -0.338  0.00  0.00           C+0
HETATM   47  C   UNK     0      -3.276   0.510   1.960  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.514   1.687   2.373  0.00  0.00           C+0
HETATM   49  N   UNK     0      -3.191   2.530   3.114  0.00  0.00           N+0
HETATM   50  C   UNK     0      -4.471   1.906   3.234  0.00  0.00           C+0
HETATM   51  C   UNK     0      -5.553   2.406   3.932  0.00  0.00           C+0
HETATM   52  C   UNK     0      -6.735   1.657   3.943  0.00  0.00           C+0
HETATM   53  C   UNK     0      -6.821   0.425   3.263  0.00  0.00           C+0
HETATM   54  C   UNK     0      -5.728  -0.084   2.556  0.00  0.00           C+0
HETATM   55  C   UNK     0      -4.573   0.668   2.553  0.00  0.00           C+0
HETATM   56  C   UNK     0      -1.118   1.709   1.912  0.00  0.00           C+0
HETATM   57  C   UNK     0       4.865  -0.998   6.186  0.00  0.00           C+0
HETATM   58  O   UNK     0       5.684   0.152   5.922  0.00  0.00           O+0
HETATM   59  C   UNK     0       5.736  -2.245   6.033  0.00  0.00           C+0
HETATM   60  O   UNK     0       6.760  -2.232   7.041  0.00  0.00           O+0
HETATM   61  C   UNK     0       4.901  -3.521   6.149  0.00  0.00           C+0
HETATM   62  O   UNK     0       5.762  -4.641   5.926  0.00  0.00           O+0
HETATM   63  H   UNK     0       1.815  -4.022   6.672  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.014  -4.575   4.485  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.400  -5.595   4.920  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.164  -3.383   4.102  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.008  -0.953   4.195  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.482   2.182   5.826  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.310   3.305   4.035  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.879  -1.297   3.282  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.714  -1.192  -0.886  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.301  -2.211  -1.627  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.726  -2.049  -2.103  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.367  -1.450  -0.471  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.369   0.649  -1.300  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.885   0.100  -3.608  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.960  -1.660  -4.303  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.502  -1.813  -3.480  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.241  -0.955  -5.481  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.380   1.175  -2.818  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.126   2.034  -3.368  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.387   3.714  -2.257  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.156   4.297  -0.502  0.00  0.00           H+0
HETATM   84  H   UNK     0      -5.022   2.613   0.077  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.656   3.905   1.236  0.00  0.00           H+0
HETATM   86  H   UNK     0      -5.972   2.023  -2.335  0.00  0.00           H+0
HETATM   87  H   UNK     0      -6.619   3.789  -3.701  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.254   3.037  -4.662  0.00  0.00           H+0
HETATM   89  H   UNK     0      -5.579   1.489  -5.735  0.00  0.00           H+0
HETATM   90  H   UNK     0      -4.541   0.153  -3.655  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.605   0.097  -5.101  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.487  -2.674   1.940  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.120  -4.854   0.967  0.00  0.00           H+0
HETATM   94  H   UNK     0      -4.527  -5.124  -1.598  0.00  0.00           H+0
HETATM   95  H   UNK     0      -4.887  -2.886  -1.676  0.00  0.00           H+0
HETATM   96  H   UNK     0      -4.260  -0.709  -0.722  0.00  0.00           H+0
HETATM   97  H   UNK     0      -5.483   3.351   4.460  0.00  0.00           H+0
HETATM   98  H   UNK     0      -7.600   2.028   4.489  0.00  0.00           H+0
HETATM   99  H   UNK     0      -7.752  -0.138   3.294  0.00  0.00           H+0
HETATM  100  H   UNK     0      -5.790  -1.034   2.038  0.00  0.00           H+0
HETATM  101  H   UNK     0      -0.883   2.617   1.350  0.00  0.00           H+0
HETATM  102  H   UNK     0       4.518  -0.904   7.223  0.00  0.00           H+0
HETATM  103  H   UNK     0       6.456   0.057   6.515  0.00  0.00           H+0
HETATM  104  H   UNK     0       6.269  -2.221   5.074  0.00  0.00           H+0
HETATM  105  H   UNK     0       7.192  -3.108   6.977  0.00  0.00           H+0
HETATM  106  H   UNK     0       4.517  -3.594   7.175  0.00  0.00           H+0
HETATM  107  H   UNK     0       5.314  -5.419   6.313  0.00  0.00           H+0
CONECT    1    2   63                                                       
CONECT    2    1    3   64   65                                             
CONECT    3    4   61    2   66                                             
CONECT    4    3    5                                                       
CONECT    5    4   57    6   67                                             
CONECT    6    7    5                                                       
CONECT    7    8   13    6                                                  
CONECT    8    9    7   68                                                  
CONECT    9   11    8   10                                                  
CONECT   10    9   69                                                       
CONECT   11   56   12    9                                                  
CONECT   12   14   11   13                                                  
CONECT   13    7   12   70                                                  
CONECT   14   12   15                                                       
CONECT   15   39   56   14   16                                             
CONECT   16   15   17                                                       
CONECT   17   26   18   16   71                                             
CONECT   18   19   17                                                       
CONECT   19   22   18   20   72                                             
CONECT   20   21   19   73   74                                             
CONECT   21   20   75                                                       
CONECT   22   24   19   23   76                                             
CONECT   23   22   77                                                       
CONECT   24   26   22   25   78                                             
CONECT   25   24   79                                                       
CONECT   26   17   24   27   80                                             
CONECT   27   26   28                                                       
CONECT   28   37   29   27   81                                             
CONECT   29   30   28                                                       
CONECT   30   33   29   31   82                                             
CONECT   31   32   30   83   84                                             
CONECT   32   31   85                                                       
CONECT   33   35   30   34   86                                             
CONECT   34   33   87                                                       
CONECT   35   37   33   36   88                                             
CONECT   36   35   89                                                       
CONECT   37   38   28   35   90                                             
CONECT   38   37   91                                                       
CONECT   39   15   47   40                                                  
CONECT   40   39   41   46                                                  
CONECT   41   40   42   92                                                  
CONECT   42   41   43   93                                                  
CONECT   43   42   45   44                                                  
CONECT   44   43   94                                                       
CONECT   45   43   46   95                                                  
CONECT   46   45   40   96                                                  
CONECT   47   55   48   39                                                  
CONECT   48   49   47   56                                                  
CONECT   49   50   48                                                       
CONECT   50   49   55   51                                                  
CONECT   51   52   50   97                                                  
CONECT   52   53   51   98                                                  
CONECT   53   54   52   99                                                  
CONECT   54   55   53  100                                                  
CONECT   55   47   50   54                                                  
CONECT   56   48   15   11  101                                             
CONECT   57   58    5   59  102                                             
CONECT   58   57  103                                                       
CONECT   59   60   57   61  104                                             
CONECT   60   59  105                                                       
CONECT   61   62   59    3  106                                             
CONECT   62   61  107                                                       
CONECT   63    1                                                            
CONECT   64    2                                                            
CONECT   65    2                                                            
CONECT   66    3                                                            
CONECT   67    5                                                            
CONECT   68    8                                                            
CONECT   69   10                                                            
CONECT   70   13                                                            
CONECT   71   17                                                            
CONECT   72   19                                                            
CONECT   73   20                                                            
CONECT   74   20                                                            
CONECT   75   21                                                            
CONECT   76   22                                                            
CONECT   77   23                                                            
CONECT   78   24                                                            
CONECT   79   25                                                            
CONECT   80   26                                                            
CONECT   81   28                                                            
CONECT   82   30                                                            
CONECT   83   31                                                            
CONECT   84   31                                                            
CONECT   85   32                                                            
CONECT   86   33                                                            
CONECT   87   34                                                            
CONECT   88   35                                                            
CONECT   89   36                                                            
CONECT   90   37                                                            
CONECT   91   38                                                            
CONECT   92   41                                                            
CONECT   93   42                                                            
CONECT   94   44                                                            
CONECT   95   45                                                            
CONECT   96   46                                                            
CONECT   97   51                                                            
CONECT   98   52                                                            
CONECT   99   53                                                            
CONECT  100   54                                                            
CONECT  101   56                                                            
CONECT  102   57                                                            
CONECT  103   58                                                            
CONECT  104   59                                                            
CONECT  105   60                                                            
CONECT  106   61                                                            
CONECT  107   62                                                            
MASTER        0    0    0    0    0    0    0    0  107    0  230    0
END

RDKit          3D

107115  0  0  0  0  0  0  0  0999 V2000
    2.3110   -4.8439    6.4872 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8539   -4.6832    5.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -3.4517    5.1216 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9462   -2.3040    5.3872 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6528   -1.0632    5.2292 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7884    0.0326    5.5610 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8359    0.4011    4.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1977    1.6216    4.9385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1962    2.1154    4.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4255    3.2750    4.4525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1427    1.4031    2.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4617    0.1879    2.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4503   -0.3345    3.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0243   -0.4592    1.6074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0587    0.4002    1.0613 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8212    0.8003   -0.2886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3102   -0.2098   -1.1461 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1171   -0.2316   -1.0288 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7188   -1.2256   -1.8714 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2130   -1.2645   -1.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8274   -0.0165   -1.8511 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0027   -1.8455   -4.2399 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7188    0.1561   -2.5879 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -6.0083    3.9682   -2.9567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8003    2.2457   -4.1330 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9436    1.9521   -4.9531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9282    1.0037   -3.9778 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3981    0.6525   -5.2685 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7281   -0.0836    2.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5729    0.6683    2.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8646   -0.9984    6.1861 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6839    0.1524    5.9220 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7357   -2.2453    6.0329 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7603   -2.2325    7.0409 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₄₅NO₂₀

Average Mass

871.7980 Da

Monoisotopic Mass

871.25349 Da

IUPAC Name

(2S,3R,4S,5S,6R)-2-{[(2R,10S)-10-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-11-(4-hydroxyphenyl)-9-oxa-19-azapentacyclo[10.7.0.0^{2,10}.0^{3,8}.0^{13,18}]nonadeca-1(19),3(8),4,6,11,13(18),14,16-octaen-6-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=C2C3=C(N=C2[C@@]2([H])C4=C(O[C@@]12O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H])C([H])=C(O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H])C([H])=C4O[H])C([H])=C([H])C([H])=C3[H]

InChI Identifier

InChI=1S/C41H45NO20/c43-11-21-29(48)32(51)35(54)38(57-21)56-16-9-19(47)25-20(10-16)61-41(26(14-5-7-15(46)8-6-14)24-17-3-1-2-4-18(17)42-28(24)27(25)41)62-40-37(34(53)31(50)23(13-45)59-40)60-39-36(55)33(52)30(49)22(12-44)58-39/h1-10,21-23,27,29-40,43-55H,11-13H2/t21-,22-,23-,27-,29-,30-,31-,32+,33+,34+,35-,36-,37-,38-,39+,40+,41-/m1/s1

InChI Key

GUXXLLLIOWRTSK-KLQIKSOQSA-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
Papaver nudicaule	JEOL database	Tatsis, E. C., et al, Org. Lett.,15 156 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Disaccharide
O-glycosyl compound
Coumaran
Indole or derivatives
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Ketal
Phenol
Monocyclic benzene moiety
Oxane
Benzenoid
Ketimine
Secondary alcohol
Polyol
Organoheterocyclic compound
Azacycle
Oxacycle
Acetal
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Alcohol
Primary alcohol
Organonitrogen compound
Hydrocarbon derivative
Imine
Organopnictogen compound
Organic nitrogen compound
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	-0.16	ALOGPS
logP	-1.5	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	8.8	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	339.96 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	204.87 m³·mol⁻¹	ChemAxon
Polarizability	85.81 Å³	ChemAxon
Number of Rings	9	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

136880194

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tatsis, E. C., et al. (2013). Tatsis, E. C., et al, Org. Lett.,15 156 (2013). Org. Lett..

Showing NP-Card for nudicaulin II (NP0043151)

MOL for NP0043151 (nudicaulin II)

3D MOL for NP0043151 (nudicaulin II)

3D SDF for NP0043151 (nudicaulin II)

3D-SDF for NP0043151 (nudicaulin II)

PDB for NP0043151 (nudicaulin II)

3D PDB for NP0043151 (nudicaulin II)

SMILES for NP0043151 (nudicaulin II)

INCHI for NP0043151 (nudicaulin II)

Structure for NP0043151 (nudicaulin II)

3D Structure for NP0043151 (nudicaulin II)