NP-MRD: Showing NP-Card for 21beta-benzoylsitakisogenin 3-O-beta-D-glucuronopyranoside (NP0029780)

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Record Information

Version

1.0

Created at

2021-06-19 21:18:47 UTC

Updated at

2021-06-29 23:57:22 UTC

NP-MRD ID

NP0029780

Secondary Accession Numbers

None

Natural Product Identification

Common Name

21beta-benzoylsitakisogenin 3-O-beta-D-glucuronopyranoside

Provided By

JEOL Database JEOL Logo

Description

21beta-benzoylsitakisogenin 3-O-beta-D-glucuronopyranoside is found in Gymnema sylvestre. It was first documented in 2000 (Ye, W.-C., et al.). Based on a literature review very few articles have been published on 21beta-(Benzoyloxy)-3beta-(beta-D-glucopyranuronosyloxy)oleana-12-ene-16beta,28-diol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123183D          

116122  0  0  0  0            999 V2000
    6.0244    2.1865   -2.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7168    2.5750   -3.5489 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8966    2.2073   -5.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5525    1.7735   -2.9288 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1551    2.1771   -3.4528 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0658    1.3259   -2.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7193    0.1580   -3.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3178   -0.8038   -2.8626 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9612   -0.4264   -1.5066 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2287   -1.3066   -1.1085 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3731   -1.2106   -2.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853   -2.7987   -1.0353 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8004   -3.7236   -0.3676 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1878   -3.2487    1.0330 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1957   -4.1327    1.5405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7050   -5.0549    2.5268 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7119   -5.9121    1.9705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6021   -7.2137    2.5588 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2930   -8.2981    1.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0225   -8.1362    0.7657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9944   -9.5459    2.1499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0735   -7.2728    4.0193 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2215   -6.4276    4.8177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5187   -6.7712    4.1679 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4220   -7.8871    4.1871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9297   -5.8281    3.0341 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9674   -4.9497    3.4998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7204   -1.7798    1.0540 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1451   -1.6811    0.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8438   -1.3646    2.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6693   -0.8565    0.3334 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9972    0.6507    0.3585 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7631    1.4863    0.0053 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0972    1.1363   -1.3557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0245    1.7146   -2.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4004    1.7882   -1.4733 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3348    1.2940   -0.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3386    3.3396   -1.3547 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5682    4.0780   -1.8970 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3411    5.4788   -1.7355 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8754    3.7032   -3.3737 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6722    4.0428   -4.3054 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3095    5.4172   -4.1886 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0910    4.5188   -3.9029 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4498    4.0877   -3.3408 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4790    4.8353   -4.0251 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8804    5.9951   -3.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4670    6.4602   -2.4008 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9249    6.6522   -4.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4333    7.8857   -3.8521 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4152    8.5422   -4.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8948    7.9707   -5.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3951    6.7437   -6.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4125    6.0838   -5.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2175    1.1109   -2.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8890    2.7124   -3.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9736    2.4306   -1.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484    1.1280   -5.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0304    2.4809   -5.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7704    2.7063   -5.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7116    0.7013   -3.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6005    1.8982   -1.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1507    1.9211   -4.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115   -0.1523   -4.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0668   -0.8939   -3.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1577   -1.7878   -2.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2155   -0.7203   -0.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0983   -0.4287   -1.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0124   -1.0236   -3.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9475   -2.1367   -2.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8433   -2.8759   -0.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5776   -3.1828   -2.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6945   -3.8522   -0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3679   -4.7297   -0.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2899   -3.2929    1.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2694   -4.4678    3.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5299   -7.4423    2.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5153  -10.1253    1.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9856   -8.2869    4.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3447   -6.8500    4.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6367   -6.2689    5.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3133   -7.4998    4.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3803   -6.3943    2.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0479   -4.2701    2.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8730   -2.1837    1.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4720   -0.6403    0.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2375   -2.1507   -0.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4541   -2.0775    3.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8609   -1.3196    3.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3231   -0.3875    2.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7636   -0.9593    0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8299    0.9024   -0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3105    0.9609    1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0399    2.5477    0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0620    1.3464    0.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6318    1.5577   -3.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952    2.7877   -2.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0230    1.2826   -2.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6187    0.2421   -0.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8950    1.4215    0.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2687    1.8594   -0.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1967    3.6263   -0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4290    3.8504   -1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8608    5.7859   -2.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9296    3.8496   -5.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4836    4.3015   -2.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8043    9.4988   -4.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6595    8.4826   -6.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7710    6.2998   -7.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0379    5.1282   -5.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 26  1  0  0  0  0
 26 24  1  0  0  0  0
  6  5  1  0  0  0  0
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  2  1  1  1  0  0  0
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M  END

     RDKit          3D

116122  0  0  0  0  0  0  0  0999 V2000
    6.0244    2.1865   -2.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7168    2.5750   -3.5489 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8966    2.2073   -5.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5525    1.7735   -2.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1551    2.1771   -3.4528 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0658    1.3259   -2.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7193    0.1580   -3.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3178   -0.8038   -2.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9612   -0.4264   -1.5066 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2287   -1.3066   -1.1085 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3731   -1.2106   -2.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853   -2.7987   -1.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8004   -3.7236   -0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1878   -3.2487    1.0330 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1957   -4.1327    1.5405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7050   -5.0549    2.5268 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7119   -5.9121    1.9705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6021   -7.2137    2.5588 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2930   -8.2981    1.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0225   -8.1362    0.7657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9944   -9.5459    2.1499 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306192123183D          

116122  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0029780

> <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])(OC(=O)C6=C([H])C([H])=C([H])C([H])=C6[H])C([H])([H])[C@]5(C([H])([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[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C43H62O11/c1-38(2)19-25-24-13-14-27-40(5)17-16-29(53-37-33(48)31(46)32(47)34(54-37)35(49)50)39(3,4)26(40)15-18-41(27,6)42(24,7)20-28(45)43(25,22-44)21-30(38)52-36(51)23-11-9-8-10-12-23/h8-13,25-34,37,44-48H,14-22H2,1-7H3,(H,49,50)/t25-,26-,27+,28-,29-,30-,31-,32-,33+,34-,37+,40-,41+,42+,43+/m0/s1

> <INCHI_KEY>
MPDRISVBMYVSPT-XYWBNRKKSA-N

> <FORMULA>
C43H62O11

> <MOLECULAR_WEIGHT>
754.958

> <EXACT_MASS>
754.429212816

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
84.90519351868423

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.65

> <JCHEM_LOGP>
4.705486284666668

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.22495330694634

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5941206231367313

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7952831170393386

> <JCHEM_POLAR_SURFACE_AREA>
183.20999999999998

> <JCHEM_REFRACTIVITY>
198.81569999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.10e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

116122  0  0  0  0  0  0  0  0999 V2000
    6.0244    2.1865   -2.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7168    2.5750   -3.5489 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8966    2.2073   -5.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5525    1.7735   -2.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1551    2.1771   -3.4528 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0658    1.3259   -2.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7193    0.1580   -3.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3178   -0.8038   -2.8626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9612   -0.4264   -1.5066 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2287   -1.3066   -1.1085 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3731   -1.2106   -2.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7853   -2.7987   -1.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8004   -3.7236   -0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1878   -3.2487    1.0330 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1957   -4.1327    1.5405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7050   -5.0549    2.5268 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7119   -5.9121    1.9705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6021   -7.2137    2.5588 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2930   -8.2981    1.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0225   -8.1362    0.7657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9944   -9.5459    2.1499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0735   -7.2728    4.0193 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2215   -6.4276    4.8177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5187   -6.7712    4.1679 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4220   -7.8871    4.1871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9297   -5.8281    3.0341 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9674   -4.9497    3.4998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7204   -1.7798    1.0540 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1451   -1.6811    0.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8438   -1.3646    2.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6693   -0.8565    0.3334 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9972    0.6507    0.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7631    1.4863    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0972    1.1363   -1.3557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0245    1.7146   -2.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4004    1.7882   -1.4733 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3348    1.2940   -0.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3386    3.3396   -1.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5682    4.0780   -1.8970 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3411    5.4788   -1.7355 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8754    3.7032   -3.3737 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6722    4.0428   -4.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3095    5.4172   -4.1886 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0910    4.5188   -3.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4498    4.0877   -3.3408 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4790    4.8353   -4.0251 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8804    5.9951   -3.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4670    6.4602   -2.4008 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9249    6.6522   -4.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4333    7.8857   -3.8521 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4152    8.5422   -4.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8948    7.9707   -5.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3951    6.7437   -6.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4125    6.0838   -5.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2175    1.1109   -2.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8890    2.7124   -3.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9736    2.4306   -1.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484    1.1280   -5.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0304    2.4809   -5.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7704    2.7063   -5.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7116    0.7013   -3.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       6.024   2.187  -2.824  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.717   2.575  -3.549  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.897   2.207  -5.038  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.553   1.774  -2.929  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.155   2.177  -3.453  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.066   1.326  -2.789  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.719   0.158  -3.367  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.318  -0.804  -2.863  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.961  -0.426  -1.507  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.229  -1.307  -1.109  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.373  -1.211  -2.150  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.785  -2.799  -1.035  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.800  -3.724  -0.368  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.188  -3.249   1.033  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.196  -4.133   1.541  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.705  -5.055   2.527  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.712  -5.912   1.970  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.602  -7.214   2.559  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.293  -8.298   1.730  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.022  -8.136   0.766  0.00  0.00           O+0
HETATM   21  O   UNK     0      -2.994  -9.546   2.150  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.074  -7.273   4.019  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.221  -6.428   4.818  0.00  0.00           O+0
HETATM   24  C   UNK     0      -4.519  -6.771   4.168  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.422  -7.887   4.187  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.930  -5.828   3.034  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.967  -4.950   3.500  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.720  -1.780   1.054  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.145  -1.681   0.471  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.844  -1.365   2.548  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.669  -0.857   0.333  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.997   0.651   0.359  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.763   1.486   0.005  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.097   1.136  -1.356  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.025   1.715  -2.470  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.400   1.788  -1.473  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.335   1.294  -0.323  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.339   3.340  -1.355  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.568   4.078  -1.897  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.341   5.479  -1.736  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.875   3.703  -3.374  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.672   4.043  -4.305  0.00  0.00           C+0
HETATM   43  O   UNK     0       0.310   5.417  -4.189  0.00  0.00           O+0
HETATM   44  C   UNK     0       3.091   4.519  -3.903  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.450   4.088  -3.341  0.00  0.00           C+0
HETATM   46  O   UNK     0       5.479   4.835  -4.025  0.00  0.00           O+0
HETATM   47  C   UNK     0       5.880   5.995  -3.450  0.00  0.00           C+0
HETATM   48  O   UNK     0       5.467   6.460  -2.401  0.00  0.00           O+0
HETATM   49  C   UNK     0       6.925   6.652  -4.282  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.433   7.886  -3.852  0.00  0.00           C+0
HETATM   51  C   UNK     0       8.415   8.542  -4.597  0.00  0.00           C+0
HETATM   52  C   UNK     0       8.895   7.971  -5.774  0.00  0.00           C+0
HETATM   53  C   UNK     0       8.395   6.744  -6.210  0.00  0.00           C+0
HETATM   54  C   UNK     0       7.412   6.084  -5.468  0.00  0.00           C+0
HETATM   55  H   UNK     0       6.218   1.111  -2.908  0.00  0.00           H+0
HETATM   56  H   UNK     0       6.889   2.712  -3.243  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.974   2.431  -1.757  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.048   1.128  -5.156  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.030   2.481  -5.646  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.770   2.706  -5.471  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.712   0.701  -3.109  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.600   1.898  -1.844  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.151   1.921  -4.523  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.212  -0.152  -4.288  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.067  -0.894  -3.653  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.158  -1.788  -2.773  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.216  -0.720  -0.755  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.098  -0.429  -1.920  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.012  -1.024  -3.163  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.947  -2.137  -2.229  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.843  -2.876  -0.476  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.578  -3.183  -2.042  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.695  -3.852  -0.987  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.368  -4.730  -0.307  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.290  -3.293   1.666  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.269  -4.468   3.345  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.530  -7.442   2.515  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.515 -10.125   1.553  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.986  -8.287   4.426  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.345  -6.850   4.860  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.637  -6.269   5.136  0.00  0.00           H+0
HETATM   82  H   UNK     0      -6.313  -7.500   4.294  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.380  -6.394   2.211  0.00  0.00           H+0
HETATM   84  H   UNK     0      -6.048  -4.270   2.799  0.00  0.00           H+0
HETATM   85  H   UNK     0      -5.873  -2.184   1.120  0.00  0.00           H+0
HETATM   86  H   UNK     0      -5.472  -0.640   0.382  0.00  0.00           H+0
HETATM   87  H   UNK     0      -5.237  -2.151  -0.508  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.454  -2.078   3.114  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.861  -1.320   3.030  0.00  0.00           H+0
HETATM   90  H   UNK     0      -4.323  -0.388   2.664  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.764  -0.959   0.955  0.00  0.00           H+0
HETATM   92  H   UNK     0      -3.830   0.902  -0.303  0.00  0.00           H+0
HETATM   93  H   UNK     0      -3.311   0.961   1.360  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.040   2.548   0.030  0.00  0.00           H+0
HETATM   95  H   UNK     0      -1.062   1.346   0.831  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.632   1.558  -3.477  0.00  0.00           H+0
HETATM   97  H   UNK     0      -2.195   2.788  -2.350  0.00  0.00           H+0
HETATM   98  H   UNK     0      -3.023   1.283  -2.449  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.619   0.242  -0.431  0.00  0.00           H+0
HETATM  100  H   UNK     0       0.895   1.422   0.668  0.00  0.00           H+0
HETATM  101  H   UNK     0       2.269   1.859  -0.281  0.00  0.00           H+0
HETATM  102  H   UNK     0       0.197   3.626  -0.303  0.00  0.00           H+0
HETATM  103  H   UNK     0      -0.537   3.759  -1.853  0.00  0.00           H+0
HETATM  104  H   UNK     0       2.429   3.850  -1.262  0.00  0.00           H+0
HETATM  105  H   UNK     0       0.861   5.786  -2.535  0.00  0.00           H+0
HETATM  106  H   UNK     0       0.930   3.850  -5.354  0.00  0.00           H+0
HETATM  107  H   UNK     0      -0.214   3.446  -4.077  0.00  0.00           H+0
HETATM  108  H   UNK     0      -0.388   5.582  -4.849  0.00  0.00           H+0
HETATM  109  H   UNK     0       3.133   4.453  -4.999  0.00  0.00           H+0
HETATM  110  H   UNK     0       2.953   5.590  -3.710  0.00  0.00           H+0
HETATM  111  H   UNK     0       4.484   4.301  -2.265  0.00  0.00           H+0
HETATM  112  H   UNK     0       7.065   8.340  -2.934  0.00  0.00           H+0
HETATM  113  H   UNK     0       8.804   9.499  -4.257  0.00  0.00           H+0
HETATM  114  H   UNK     0       9.659   8.483  -6.354  0.00  0.00           H+0
HETATM  115  H   UNK     0       8.771   6.300  -7.129  0.00  0.00           H+0
HETATM  116  H   UNK     0       7.038   5.128  -5.825  0.00  0.00           H+0
CONECT    1    2   55   56   57                                             
CONECT    2   45    4    1    3                                             
CONECT    3    2   58   59   60                                             
CONECT    4    5    2   61   62                                             
CONECT    5    6   41    4   63                                             
CONECT    6    5    7   36                                                  
CONECT    7    6    8   64                                                  
CONECT    8    9    7   65   66                                             
CONECT    9   34    8   10   67                                             
CONECT   10   12   31   11    9                                             
CONECT   11   10   68   69   70                                             
CONECT   12   13   10   71   72                                             
CONECT   13   12   14   73   74                                             
CONECT   14   28   15   13   75                                             
CONECT   15   14   16                                                       
CONECT   16   26   17   15   76                                             
CONECT   17   18   16                                                       
CONECT   18   22   17   19   77                                             
CONECT   19   20   21   18                                                  
CONECT   20   19                                                            
CONECT   21   19   78                                                       
CONECT   22   24   18   23   79                                             
CONECT   23   22   80                                                       
CONECT   24   26   22   25   81                                             
CONECT   25   24   82                                                       
CONECT   26   16   24   27   83                                             
CONECT   27   26   84                                                       
CONECT   28   14   31   30   29                                             
CONECT   29   28   85   86   87                                             
CONECT   30   28   88   89   90                                             
CONECT   31   28   10   32   91                                             
CONECT   32   31   33   92   93                                             
CONECT   33   32   34   94   95                                             
CONECT   34   33    9   35   36                                             
CONECT   35   34   96   97   98                                             
CONECT   36   38   37   34    6                                             
CONECT   37   36   99  100  101                                             
CONECT   38   36   39  102  103                                             
CONECT   39   38   41   40  104                                             
CONECT   40   39  105                                                       
CONECT   41   39    5   44   42                                             
CONECT   42   41   43  106  107                                             
CONECT   43   42  108                                                       
CONECT   44   41   45  109  110                                             
CONECT   45   44    2   46  111                                             
CONECT   46   45   47                                                       
CONECT   47   46   49   48                                                  
CONECT   48   47                                                            
CONECT   49   47   50   54                                                  
CONECT   50   49   51  112                                                  
CONECT   51   50   52  113                                                  
CONECT   52   51   53  114                                                  
CONECT   53   52   54  115                                                  
CONECT   54   53   49  116                                                  
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    3                                                            
CONECT   59    3                                                            
CONECT   60    3                                                            
CONECT   61    4                                                            
CONECT   62    4                                                            
CONECT   63    5                                                            
CONECT   64    7                                                            
CONECT   65    8                                                            
CONECT   66    8                                                            
CONECT   67    9                                                            
CONECT   68   11                                                            
CONECT   69   11                                                            
CONECT   70   11                                                            
CONECT   71   12                                                            
CONECT   72   12                                                            
CONECT   73   13                                                            
CONECT   74   13                                                            
CONECT   75   14                                                            
CONECT   76   16                                                            
CONECT   77   18                                                            
CONECT   78   21                                                            
CONECT   79   22                                                            
CONECT   80   23                                                            
CONECT   81   24                                                            
CONECT   82   25                                                            
CONECT   83   26                                                            
CONECT   84   27                                                            
CONECT   85   29                                                            
CONECT   86   29                                                            
CONECT   87   29                                                            
CONECT   88   30                                                            
CONECT   89   30                                                            
CONECT   90   30                                                            
CONECT   91   31                                                            
CONECT   92   32                                                            
CONECT   93   32                                                            
CONECT   94   33                                                            
CONECT   95   33                                                            
CONECT   96   35                                                            
CONECT   97   35                                                            
CONECT   98   35                                                            
CONECT   99   37                                                            
CONECT  100   37                                                            
CONECT  101   37                                                            
CONECT  102   38                                                            
CONECT  103   38                                                            
CONECT  104   39                                                            
CONECT  105   40                                                            
CONECT  106   42                                                            
CONECT  107   42                                                            
CONECT  108   43                                                            
CONECT  109   44                                                            
CONECT  110   44                                                            
CONECT  111   45                                                            
CONECT  112   50                                                            
CONECT  113   51                                                            
CONECT  114   52                                                            
CONECT  115   53                                                            
CONECT  116   54                                                            
MASTER        0    0    0    0    0    0    0    0  116    0  244    0
END

RDKit          3D

116122  0  0  0  0  0  0  0  0999 V2000
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 54116  1  0
M  END

View in JSmol

Synonyms

Value	Source
21b-(Benzoyloxy)-3b-(b-D-glucopyranuronosyloxy)oleana-12-ene-16b,28-diol	Generator
21Β-(benzoyloxy)-3β-(β-D-glucopyranuronosyloxy)oleana-12-ene-16β,28-diol	Generator

Chemical Formula

C₄₃H₆₂O₁₁

Average Mass

754.9580 Da

Monoisotopic Mass

754.42921 Da

IUPAC Name

(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8S,8aS,10S,12aS,14aR,14bR)-10-(benzoyloxy)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8S,8aS,10S,12aS,14aR,14bR)-10-(benzoyloxy)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not 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])(OC(=O)C6=C([H])C([H])=C([H])C([H])=C6[H])C([H])([H])[C@]5(C([H])([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[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C43H62O11/c1-38(2)19-25-24-13-14-27-40(5)17-16-29(53-37-33(48)31(46)32(47)34(54-37)35(49)50)39(3,4)26(40)15-18-41(27,6)42(24,7)20-28(45)43(25,22-44)21-30(38)52-36(51)23-11-9-8-10-12-23/h8-13,25-34,37,44-48H,14-22H2,1-7H3,(H,49,50)/t25-,26-,27+,28-,29-,30-,31-,32-,33+,34-,37+,40-,41+,42+,43+/m0/s1

InChI Key

MPDRISVBMYVSPT-XYWBNRKKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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
Gymnema sylvestre	JEOL database	Ye, W.-C., et al, Phytochemistry 53, 893 (2000)

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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Beta-hydroxy acid
Oxane
Pyran
Benzenoid
Monocyclic benzene moiety
Monosaccharide
Hydroxy acid
Dicarboxylic acid or derivatives
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Polyol
Primary alcohol
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen 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	4.65	ALOGPS
logP	4.71	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	3.59	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	183.21 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	198.82 m³·mol⁻¹	ChemAxon
Polarizability	84.91 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102237596

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ye, W.-C., et al. (2000). Ye, W.-C., et al, Phytochemistry 53, 893 (2000). Phytochem..

Showing NP-Card for 21beta-benzoylsitakisogenin 3-O-beta-D-glucuronopyranoside (NP0029780)

MOL for NP0029780 (21beta-benzoylsitakisogenin 3-O-beta-D-glucuronopyranoside)

3D MOL for NP0029780 (21beta-benzoylsitakisogenin 3-O-beta-D-glucuronopyranoside)

3D SDF for NP0029780 (21beta-benzoylsitakisogenin 3-O-beta-D-glucuronopyranoside)

3D-SDF for NP0029780 (21beta-benzoylsitakisogenin 3-O-beta-D-glucuronopyranoside)

PDB for NP0029780 (21beta-benzoylsitakisogenin 3-O-beta-D-glucuronopyranoside)

3D PDB for NP0029780 (21beta-benzoylsitakisogenin 3-O-beta-D-glucuronopyranoside)

SMILES for NP0029780 (21beta-benzoylsitakisogenin 3-O-beta-D-glucuronopyranoside)

INCHI for NP0029780 (21beta-benzoylsitakisogenin 3-O-beta-D-glucuronopyranoside)

Structure for NP0029780 (21beta-benzoylsitakisogenin 3-O-beta-D-glucuronopyranoside)

3D Structure for NP0029780 (21beta-benzoylsitakisogenin 3-O-beta-D-glucuronopyranoside)