Np mrd loader

Showing NP-Card for gordonoside K (NP0035898)

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Record Information
Version2.0
Created at2021-06-20 19:12:59 UTC
Updated at2021-06-30 00:07:13 UTC
NP-MRD IDNP0035898
Secondary Accession NumbersNone
Natural Product Identification
Common Namegordonoside K
Provided ByJEOL DatabaseJEOL Logo
DescriptionGordonoside K belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. gordonoside K is found in Gordonia chrysandra. gordonoside K was first documented in 2011 (Fu, H. -Z., et al.). Based on a literature review very few articles have been published on gordonoside K.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0035898 (gordonoside K)


  Mrv1652306202121133D          

140147  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0035898 (gordonoside K)

     RDKit          3D

140147  0  0  0  0  0  0  0  0999 V2000
    3.1056   -6.4903   -2.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298   -5.3706   -1.9803 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9764   -4.8835   -3.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6709   -5.9241   -0.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8246   -5.8278    0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4720   -4.3544    0.9076 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5966   -3.8751    1.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6148   -3.2889    1.4958 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3699   -4.2165    3.1410 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4105   -3.8857    4.0790 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1928   -4.7210    5.2246 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1657   -4.5119    6.2645 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8873   -5.5377    7.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9399   -6.8563    6.8172 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0718   -3.0803    6.7950 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0565   -2.8336    7.7987 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2785   -2.1026    5.6403 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.3287   -2.3893    4.4754 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6717   -1.4562    3.4366 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4709   -3.4406   -0.3569 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.0794    2.1150    0.1471 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0875    2.9431    0.9832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9895    2.7782   -1.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2760    4.1289   -1.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2991    5.7906   -1.8749 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.6504    6.3059   -2.6468 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9735    5.7238   -2.6891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8312    6.2718   -3.6945 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3242    7.5577   -3.2849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4457    7.4571   -2.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6713    6.8907   -3.1364 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.4640    6.1076   -2.2300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2534    6.0025   -4.3164 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.2859    5.0518   -4.6232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9645    5.2556   -3.9802 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.3351   -2.3494   -0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1040   -4.3068    1.6392 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0904   -5.0010    0.9129 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7481   -7.3151   -2.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0035898 (gordonoside K)


  Mrv1652306202121133D          

140147  0  0  0  0            999 V2000
    3.1056   -6.4903   -2.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298   -5.3706   -1.9803 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9764   -4.8835   -3.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6709   -5.9241   -0.7367 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8246   -5.8278    0.5335 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4720   -4.3544    0.9076 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5966   -3.8751    1.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0035898

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C3[C@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]5(C(=O)O[C@]5([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]43C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[C@]2([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C47H74O19/c1-42(2)14-15-47(41(60)66-39-32(55)30(53)29(52)23(18-48)62-39)21(16-42)20-8-9-25-44(5)12-11-27(43(3,4)24(44)10-13-45(25,6)46(20,7)17-26(47)50)63-40-34(57)35(33(56)36(65-40)37(58)59)64-38-31(54)28(51)22(49)19-61-38/h8,21-36,38-40,48-57H,9-19H2,1-7H3,(H,58,59)/t21-,22-,23+,24-,25+,26+,27-,28-,29+,30-,31+,32+,33-,34+,35-,36-,38-,39-,40+,44-,45+,46+,47+/m0/s1

> <INCHI_KEY>
CGHIFJOGGKUIFS-SPTOROIVSA-N

> <FORMULA>
C47H74O19

> <MOLECULAR_WEIGHT>
943.09

> <EXACT_MASS>
942.482430163

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
140

> <JCHEM_AVERAGE_POLARIZABILITY>
100.16152285727573

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,5-dihydroxy-4-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.59

> <JCHEM_LOGP>
0.5048924616666661

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.801825557525921

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4778776125679025

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6726867722968173

> <JCHEM_POLAR_SURFACE_AREA>
312.05

> <JCHEM_REFRACTIVITY>
226.30270000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,5-dihydroxy-4-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0035898 (gordonoside K)

     RDKit          3D

140147  0  0  0  0  0  0  0  0999 V2000
    3.1056   -6.4903   -2.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298   -5.3706   -1.9803 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9764   -4.8835   -3.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6709   -5.9241   -0.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8246   -5.8278    0.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4720   -4.3544    0.9076 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5966   -3.8751    1.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6148   -3.2889    1.4958 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3699   -4.2165    3.1410 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4105   -3.8857    4.0790 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1928   -4.7210    5.2246 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1657   -4.5119    6.2645 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8873   -5.5377    7.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9399   -6.8563    6.8172 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0718   -3.0803    6.7950 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0565   -2.8336    7.7987 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2785   -2.1026    5.6403 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0781   -0.7635    6.1231 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3287   -2.3893    4.4754 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6717   -1.4562    3.4366 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4709   -3.4406   -0.3569 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9754   -4.2034   -1.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8105   -2.0681   -0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3793   -1.0071   -0.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9081    0.4141   -0.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5336    0.5959   -0.0389 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0794    2.1150    0.1471 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0875    2.9431    0.9832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9895    2.7782   -1.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2760    4.1289   -1.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1288    4.0591   -0.6712 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6998    5.3739   -0.6450 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2991    5.7906   -1.8749 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2199    7.2172   -1.9669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2357    7.8995   -1.2363 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2240    7.6425    0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0743    7.0487    0.9204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1291    8.1443    0.8833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6289    7.6190   -1.8394 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9795    8.7124   -2.7125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6504    6.3059   -2.6468 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9735    5.7238   -2.6891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8312    6.2718   -3.6945 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3242    7.5577   -3.2849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4457    7.4571   -2.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6713    6.8907   -3.1364 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.4640    6.1076   -2.2300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2534    6.0025   -4.3164 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.2859    5.0518   -4.6232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9645    5.2556   -3.9802 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6098    4.3885   -5.0695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7491    5.2638   -1.9809 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7905    4.0406   -2.7402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1339    3.4688    0.7783 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5901    4.4796    1.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6213    3.2312    1.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3668    2.0950    0.7642 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3766    1.3240    2.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0075   -0.1413    1.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3917   -0.3604    1.2096 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4801   -0.0323    2.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5584   -1.9148    0.7043 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3351   -2.3494   -0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6521   -2.8714    1.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1040   -4.3068    1.6392 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0904   -5.0010    0.9129 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7481   -7.3151   -2.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5699   -6.1158   -3.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3629   -6.9040   -1.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6664   -5.6902   -3.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4986   -4.5299   -3.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5726   -4.0569   -2.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9635   -6.9685   -0.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6079   -5.3761   -0.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220   -6.4304    0.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3672   -6.3126    1.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3871   -4.1378    3.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1625   -4.7192    5.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8859   -5.4027    7.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6234   -5.4753    8.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3662   -6.8332    6.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0894   -2.9019    7.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0457   -1.8642    7.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3210   -2.1368    5.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0394   -0.2076    5.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3004   -2.1448    4.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8461   -1.9443    2.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5229   -3.2147   -0.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9752   -4.6056   -1.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8645   -3.5202   -2.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2757   -1.1518   -1.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8620    0.7953   -1.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6904    0.9810   -0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8149    0.2186   -0.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1030    3.9980    0.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8742    2.9256    2.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1189    2.6120    0.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9936    2.9153   -1.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4564    2.1097   -1.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2164    4.4695   -2.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8663    4.9025   -0.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7429    3.4041   -1.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7085    5.4135   -2.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0286    8.9718   -1.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1881    7.8204    1.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4057    7.6120   -1.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8981    8.5475   -3.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3105    6.4658   -3.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2541    6.4231   -4.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6752    8.4621   -2.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1785    6.8591   -1.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3137    7.6959   -3.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8058    6.7102   -1.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0976    6.6064   -5.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7553    4.9044   -3.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1218    4.5958   -3.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4550    3.9912   -5.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1426    5.0043   -0.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7382    3.8718   -2.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4739    4.0235    2.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2768    5.3257    1.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3684    4.9098    1.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7294    2.9178    2.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147    4.1456    1.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0798    2.4648    0.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9634    1.4738    0.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3781    1.3231    2.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2769    1.7826    2.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0374   -0.6654    2.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7886   -0.5736    1.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4833   -0.3248    1.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5233    1.0229    2.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2784   -0.5339    3.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0786   -1.6276   -0.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5570   -2.5052    0.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4994   -3.2887   -0.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6760   -2.9058    2.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3589   -2.4836    2.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1739   -4.8426    2.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2743   -4.9820    1.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
 33 52  1  0
 52 41  1  0
 41 39  1  0
 26 25  1  0
 60 62  1  0
 23 24  2  0
 24 25  1  0
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 39 35  1  0
 35 34  1  0
 34 33  1  0
 23 21  1  0
 62 64  1  0
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 21  6  1  0
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 41 42  1  0
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 50 51  1  0
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 21 22  1  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2 22  1  0
  2  1  1  6
 36 38  1  0
  2  3  1  0
 30 31  1  0
 62 63  1  6
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  6  7  1  1
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M  END
Download

PDB for NP0035898 (gordonoside K)

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       3.106  -6.490  -2.645  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.930  -5.371  -1.980  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.976  -4.883  -3.001  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.671  -5.924  -0.737  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.825  -5.828   0.534  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.472  -4.354   0.908  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.597  -3.875   1.847  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.615  -3.289   1.496  0.00  0.00           O+0
HETATM    9  O   UNK     0       4.370  -4.216   3.141  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.410  -3.886   4.079  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.193  -4.721   5.225  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.166  -4.512   6.264  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.887  -5.538   7.368  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.940  -6.856   6.817  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.072  -3.080   6.795  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.056  -2.834   7.799  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.279  -2.103   5.640  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.078  -0.764   6.123  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.329  -2.389   4.475  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.672  -1.456   3.437  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.471  -3.441  -0.357  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.975  -4.203  -1.602  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.811  -2.068  -0.173  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.379  -1.007  -0.781  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.908   0.414  -0.715  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.534   0.596  -0.039  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.079   2.115   0.147  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.087   2.943   0.983  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.990   2.778  -1.260  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.276   4.129  -1.276  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.129   4.059  -0.671  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.700   5.374  -0.645  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.299   5.791  -1.875  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.220   7.217  -1.967  0.00  0.00           O+0
HETATM   35  C   UNK     0      -3.236   7.899  -1.236  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.224   7.643   0.274  0.00  0.00           C+0
HETATM   37  O   UNK     0      -4.074   7.049   0.920  0.00  0.00           O+0
HETATM   38  O   UNK     0      -2.129   8.144   0.883  0.00  0.00           O+0
HETATM   39  C   UNK     0      -4.629   7.619  -1.839  0.00  0.00           C+0
HETATM   40  O   UNK     0      -4.979   8.712  -2.712  0.00  0.00           O+0
HETATM   41  C   UNK     0      -4.650   6.306  -2.647  0.00  0.00           C+0
HETATM   42  O   UNK     0      -5.973   5.724  -2.689  0.00  0.00           O+0
HETATM   43  C   UNK     0      -6.831   6.272  -3.695  0.00  0.00           C+0
HETATM   44  O   UNK     0      -7.324   7.558  -3.285  0.00  0.00           O+0
HETATM   45  C   UNK     0      -8.446   7.457  -2.410  0.00  0.00           C+0
HETATM   46  C   UNK     0      -9.671   6.891  -3.136  0.00  0.00           C+0
HETATM   47  O   UNK     0     -10.464   6.108  -2.230  0.00  0.00           O+0
HETATM   48  C   UNK     0      -9.253   6.003  -4.316  0.00  0.00           C+0
HETATM   49  O   UNK     0     -10.286   5.052  -4.623  0.00  0.00           O+0
HETATM   50  C   UNK     0      -7.965   5.256  -3.980  0.00  0.00           C+0
HETATM   51  O   UNK     0      -7.610   4.388  -5.069  0.00  0.00           O+0
HETATM   52  C   UNK     0      -3.749   5.264  -1.981  0.00  0.00           C+0
HETATM   53  O   UNK     0      -3.791   4.041  -2.740  0.00  0.00           O+0
HETATM   54  C   UNK     0      -1.134   3.469   0.778  0.00  0.00           C+0
HETATM   55  C   UNK     0      -0.590   4.480   1.809  0.00  0.00           C+0
HETATM   56  C   UNK     0      -2.621   3.231   1.166  0.00  0.00           C+0
HETATM   57  C   UNK     0      -0.367   2.095   0.764  0.00  0.00           C+0
HETATM   58  C   UNK     0      -0.377   1.324   2.100  0.00  0.00           C+0
HETATM   59  C   UNK     0       0.008  -0.141   1.881  0.00  0.00           C+0
HETATM   60  C   UNK     0       1.392  -0.360   1.210  0.00  0.00           C+0
HETATM   61  C   UNK     0       2.480  -0.032   2.276  0.00  0.00           C+0
HETATM   62  C   UNK     0       1.558  -1.915   0.704  0.00  0.00           C+0
HETATM   63  C   UNK     0       0.335  -2.349  -0.157  0.00  0.00           C+0
HETATM   64  C   UNK     0       1.652  -2.871   1.935  0.00  0.00           C+0
HETATM   65  C   UNK     0       2.104  -4.307   1.639  0.00  0.00           C+0
HETATM   66  O   UNK     0       1.090  -5.001   0.913  0.00  0.00           O+0
HETATM   67  H   UNK     0       3.748  -7.315  -2.973  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.570  -6.116  -3.525  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.363  -6.904  -1.954  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.666  -5.690  -3.274  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.499  -4.530  -3.922  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.573  -4.057  -2.599  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.963  -6.968  -0.902  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.608  -5.376  -0.572  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.922  -6.430   0.384  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.367  -6.313   1.355  0.00  0.00           H+0
HETATM   77  H   UNK     0       6.387  -4.138   3.646  0.00  0.00           H+0
HETATM   78  H   UNK     0       7.162  -4.719   5.853  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.886  -5.403   7.790  0.00  0.00           H+0
HETATM   80  H   UNK     0       6.623  -5.475   8.175  0.00  0.00           H+0
HETATM   81  H   UNK     0       5.366  -6.833   6.028  0.00  0.00           H+0
HETATM   82  H   UNK     0       5.089  -2.902   7.250  0.00  0.00           H+0
HETATM   83  H   UNK     0       7.046  -1.864   7.939  0.00  0.00           H+0
HETATM   84  H   UNK     0       7.321  -2.137   5.298  0.00  0.00           H+0
HETATM   85  H   UNK     0       6.039  -0.208   5.317  0.00  0.00           H+0
HETATM   86  H   UNK     0       4.300  -2.145   4.768  0.00  0.00           H+0
HETATM   87  H   UNK     0       5.846  -1.944   2.603  0.00  0.00           H+0
HETATM   88  H   UNK     0       4.523  -3.215  -0.587  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.975  -4.606  -1.416  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.865  -3.520  -2.454  0.00  0.00           H+0
HETATM   91  H   UNK     0       4.276  -1.152  -1.384  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.862   0.795  -1.741  0.00  0.00           H+0
HETATM   93  H   UNK     0       3.690   0.981  -0.204  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.815   0.219  -0.777  0.00  0.00           H+0
HETATM   95  H   UNK     0       2.103   3.998   0.700  0.00  0.00           H+0
HETATM   96  H   UNK     0       1.874   2.926   2.053  0.00  0.00           H+0
HETATM   97  H   UNK     0       3.119   2.612   0.851  0.00  0.00           H+0
HETATM   98  H   UNK     0       1.994   2.915  -1.680  0.00  0.00           H+0
HETATM   99  H   UNK     0       0.456   2.110  -1.949  0.00  0.00           H+0
HETATM  100  H   UNK     0       0.216   4.470  -2.317  0.00  0.00           H+0
HETATM  101  H   UNK     0       0.866   4.902  -0.774  0.00  0.00           H+0
HETATM  102  H   UNK     0      -1.743   3.404  -1.303  0.00  0.00           H+0
HETATM  103  H   UNK     0      -1.708   5.414  -2.716  0.00  0.00           H+0
HETATM  104  H   UNK     0      -3.029   8.972  -1.347  0.00  0.00           H+0
HETATM  105  H   UNK     0      -2.188   7.820   1.805  0.00  0.00           H+0
HETATM  106  H   UNK     0      -5.406   7.612  -1.067  0.00  0.00           H+0
HETATM  107  H   UNK     0      -5.898   8.547  -3.011  0.00  0.00           H+0
HETATM  108  H   UNK     0      -4.311   6.466  -3.679  0.00  0.00           H+0
HETATM  109  H   UNK     0      -6.254   6.423  -4.614  0.00  0.00           H+0
HETATM  110  H   UNK     0      -8.675   8.462  -2.040  0.00  0.00           H+0
HETATM  111  H   UNK     0      -8.178   6.859  -1.529  0.00  0.00           H+0
HETATM  112  H   UNK     0     -10.314   7.696  -3.510  0.00  0.00           H+0
HETATM  113  H   UNK     0     -10.806   6.710  -1.544  0.00  0.00           H+0
HETATM  114  H   UNK     0      -9.098   6.606  -5.218  0.00  0.00           H+0
HETATM  115  H   UNK     0     -10.755   4.904  -3.774  0.00  0.00           H+0
HETATM  116  H   UNK     0      -8.122   4.596  -3.118  0.00  0.00           H+0
HETATM  117  H   UNK     0      -8.455   3.991  -5.365  0.00  0.00           H+0
HETATM  118  H   UNK     0      -4.143   5.004  -0.992  0.00  0.00           H+0
HETATM  119  H   UNK     0      -4.738   3.872  -2.913  0.00  0.00           H+0
HETATM  120  H   UNK     0      -0.474   4.024   2.797  0.00  0.00           H+0
HETATM  121  H   UNK     0      -1.277   5.326   1.933  0.00  0.00           H+0
HETATM  122  H   UNK     0       0.368   4.910   1.519  0.00  0.00           H+0
HETATM  123  H   UNK     0      -2.729   2.918   2.209  0.00  0.00           H+0
HETATM  124  H   UNK     0      -3.215   4.146   1.058  0.00  0.00           H+0
HETATM  125  H   UNK     0      -3.080   2.465   0.531  0.00  0.00           H+0
HETATM  126  H   UNK     0      -0.963   1.474   0.075  0.00  0.00           H+0
HETATM  127  H   UNK     0      -1.378   1.323   2.540  0.00  0.00           H+0
HETATM  128  H   UNK     0       0.277   1.783   2.847  0.00  0.00           H+0
HETATM  129  H   UNK     0      -0.037  -0.665   2.843  0.00  0.00           H+0
HETATM  130  H   UNK     0      -0.789  -0.574   1.267  0.00  0.00           H+0
HETATM  131  H   UNK     0       3.483  -0.325   1.954  0.00  0.00           H+0
HETATM  132  H   UNK     0       2.523   1.023   2.531  0.00  0.00           H+0
HETATM  133  H   UNK     0       2.278  -0.534   3.228  0.00  0.00           H+0
HETATM  134  H   UNK     0       0.079  -1.628  -0.935  0.00  0.00           H+0
HETATM  135  H   UNK     0      -0.557  -2.505   0.459  0.00  0.00           H+0
HETATM  136  H   UNK     0       0.499  -3.289  -0.685  0.00  0.00           H+0
HETATM  137  H   UNK     0       0.676  -2.906   2.435  0.00  0.00           H+0
HETATM  138  H   UNK     0       2.359  -2.484   2.671  0.00  0.00           H+0
HETATM  139  H   UNK     0       2.174  -4.843   2.594  0.00  0.00           H+0
HETATM  140  H   UNK     0       0.274  -4.982   1.443  0.00  0.00           H+0
CONECT    1    2   67   68   69                                             
CONECT    2    4   22    1    3                                             
CONECT    3    2   70   71   72                                             
CONECT    4    5    2   73   74                                             
CONECT    5    6    4   75   76                                             
CONECT    6   65   21    5    7                                             
CONECT    7    6    9    8                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10   19   11    9   77                                             
CONECT   11   12   10                                                       
CONECT   12   15   11   13   78                                             
CONECT   13   14   12   79   80                                             
CONECT   14   13   81                                                       
CONECT   15   17   12   16   82                                             
CONECT   16   15   83                                                       
CONECT   17   19   15   18   84                                             
CONECT   18   17   85                                                       
CONECT   19   10   17   20   86                                             
CONECT   20   19   87                                                       
CONECT   21   23    6   22   88                                             
CONECT   22   21    2   89   90                                             
CONECT   23   24   62   21                                                  
CONECT   24   23   25   91                                                  
CONECT   25   26   24   92   93                                             
CONECT   26   25   27   60   94                                             
CONECT   27   28   29   57   26                                             
CONECT   28   27   95   96   97                                             
CONECT   29   30   27   98   99                                             
CONECT   30   31   29  100  101                                             
CONECT   31   30   32   54  102                                             
CONECT   32   31   33                                                       
CONECT   33   52   34   32  103                                             
CONECT   34   35   33                                                       
CONECT   35   39   34   36  104                                             
CONECT   36   37   38   35                                                  
CONECT   37   36                                                            
CONECT   38   36  105                                                       
CONECT   39   41   35   40  106                                             
CONECT   40   39  107                                                       
CONECT   41   52   39   42  108                                             
CONECT   42   41   43                                                       
CONECT   43   50   44   42  109                                             
CONECT   44   45   43                                                       
CONECT   45   46   44  110  111                                             
CONECT   46   48   45   47  112                                             
CONECT   47   46  113                                                       
CONECT   48   50   46   49  114                                             
CONECT   49   48  115                                                       
CONECT   50   51   43   48  116                                             
CONECT   51   50  117                                                       
CONECT   52   33   41   53  118                                             
CONECT   53   52  119                                                       
CONECT   54   55   56   31   57                                             
CONECT   55   54  120  121  122                                             
CONECT   56   54  123  124  125                                             
CONECT   57   54   27   58  126                                             
CONECT   58   57   59  127  128                                             
CONECT   59   58   60  129  130                                             
CONECT   60   62   61   59   26                                             
CONECT   61   60  131  132  133                                             
CONECT   62   60   23   64   63                                             
CONECT   63   62  134  135  136                                             
CONECT   64   62   65  137  138                                             
CONECT   65   64    6   66  139                                             
CONECT   66   65  140                                                       
CONECT   67    1                                                            
CONECT   68    1                                                            
CONECT   69    1                                                            
CONECT   70    3                                                            
CONECT   71    3                                                            
CONECT   72    3                                                            
CONECT   73    4                                                            
CONECT   74    4                                                            
CONECT   75    5                                                            
CONECT   76    5                                                            
CONECT   77   10                                                            
CONECT   78   12                                                            
CONECT   79   13                                                            
CONECT   80   13                                                            
CONECT   81   14                                                            
CONECT   82   15                                                            
CONECT   83   16                                                            
CONECT   84   17                                                            
CONECT   85   18                                                            
CONECT   86   19                                                            
CONECT   87   20                                                            
CONECT   88   21                                                            
CONECT   89   22                                                            
CONECT   90   22                                                            
CONECT   91   24                                                            
CONECT   92   25                                                            
CONECT   93   25                                                            
CONECT   94   26                                                            
CONECT   95   28                                                            
CONECT   96   28                                                            
CONECT   97   28                                                            
CONECT   98   29                                                            
CONECT   99   29                                                            
CONECT  100   30                                                            
CONECT  101   30                                                            
CONECT  102   31                                                            
CONECT  103   33                                                            
CONECT  104   35                                                            
CONECT  105   38                                                            
CONECT  106   39                                                            
CONECT  107   40                                                            
CONECT  108   41                                                            
CONECT  109   43                                                            
CONECT  110   45                                                            
CONECT  111   45                                                            
CONECT  112   46                                                            
CONECT  113   47                                                            
CONECT  114   48                                                            
CONECT  115   49                                                            
CONECT  116   50                                                            
CONECT  117   51                                                            
CONECT  118   52                                                            
CONECT  119   53                                                            
CONECT  120   55                                                            
CONECT  121   55                                                            
CONECT  122   55                                                            
CONECT  123   56                                                            
CONECT  124   56                                                            
CONECT  125   56                                                            
CONECT  126   57                                                            
CONECT  127   58                                                            
CONECT  128   58                                                            
CONECT  129   59                                                            
CONECT  130   59                                                            
CONECT  131   61                                                            
CONECT  132   61                                                            
CONECT  133   61                                                            
CONECT  134   63                                                            
CONECT  135   63                                                            
CONECT  136   63                                                            
CONECT  137   64                                                            
CONECT  138   64                                                            
CONECT  139   65                                                            
CONECT  140   66                                                            
MASTER        0    0    0    0    0    0    0    0  140    0  294    0
END
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3D PDB for NP0035898 (gordonoside K)

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SMILES for NP0035898 (gordonoside K)
[H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C3[C@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]5(C(=O)O[C@]5([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]43C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[C@]2([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H]
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INCHI for NP0035898 (gordonoside K)
InChI=1S/C47H74O19/c1-42(2)14-15-47(41(60)66-39-32(55)30(53)29(52)23(18-48)62-39)21(16-42)20-8-9-25-44(5)12-11-27(43(3,4)24(44)10-13-45(25,6)46(20,7)17-26(47)50)63-40-34(57)35(33(56)36(65-40)37(58)59)64-38-31(54)28(51)22(49)19-61-38/h8,21-36,38-40,48-57H,9-19H2,1-7H3,(H,58,59)/t21-,22-,23+,24-,25+,26+,27-,28-,29+,30-,31+,32+,33-,34+,35-,36-,38-,39-,40+,44-,45+,46+,47+/m0/s1
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SynonymsNot Available
Chemical FormulaC47H74O19
Average Mass943.0900 Da
Monoisotopic Mass942.48243 Da
IUPAC Name(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,5-dihydroxy-4-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid
Traditional Name(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,5-dihydroxy-4-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
[H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C3[C@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]5(C(=O)O[C@]5([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]43C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[C@]2([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H]
InChI Identifier
InChI=1S/C47H74O19/c1-42(2)14-15-47(41(60)66-39-32(55)30(53)29(52)23(18-48)62-39)21(16-42)20-8-9-25-44(5)12-11-27(43(3,4)24(44)10-13-45(25,6)46(20,7)17-26(47)50)63-40-34(57)35(33(56)36(65-40)37(58)59)64-38-31(54)28(51)22(49)19-61-38/h8,21-36,38-40,48-57H,9-19H2,1-7H3,(H,58,59)/t21-,22-,23+,24-,25+,26+,27-,28-,29+,30-,31+,32+,33-,34+,35-,36-,38-,39-,40+,44-,45+,46+,47+/m0/s1
InChI KeyCGHIFJOGGKUIFS-SPTOROIVSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 500 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Polyspora chrysandraJEOL database
    • Fu, H. -Z., et al, J. Nat. Prod. 74, 1066 (2011)
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane,  lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassTerpene glycosides  
Direct ParentTriterpene saponins  
Alternative Parents
Substituents
  • Triterpene saponin
    • 

  • Triterpenoid
    • 

  • 1-o-glucuronide
    • 

  • O-glucuronide
    • 

  • Glucuronic acid or derivatives
    • 

  • Disaccharide
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Beta-hydroxy acid
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Pyran
    • 

  • Hydroxy acid
    • 

  • Oxane
    • 

  • Cyclic alcohol
    • 

  • Carboxylic acid ester
    • 

  • Secondary alcohol
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Carboxylic acid
    • 

  • Acetal
    • 

  • Carboxylic acid derivative
    • 

  • Polyol
    • 

  • Primary alcohol
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Carbonyl group
    • 

  • Organic oxygen compound
    • 

  • Organooxygen compound
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.59ALOGPS
logP0.5ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)3.48ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area312.05 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity226.3 m³·mol⁻¹ChemAxon
Polarizability100.16 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID26341101  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID67499  
Good Scents IDNot Available
References
General References
  1. Fu, H. -Z., et al. (2011). Fu, H. -Z., et al, J. Nat. Prod. 74, 1066 (2011). J. Nat. Prod..