NP-MRD: Showing NP-Card for {6-[(3,5-dihydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-17-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-7-yl]oxy}oxan-4-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxysulfonic acid (NP0304240)

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Record Information

Version

2.0

Created at

2022-09-10 19:11:38 UTC

Updated at

2022-09-10 19:11:38 UTC

NP-MRD ID

NP0304240

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{6-[(3,5-dihydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-17-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-7-yl]oxy}oxan-4-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxysulfonic acid

Description

({6-[(3,5-Dihydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-17-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]Tricosan-7-yl]oxy}oxan-4-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)sulfonic acid belongs to the class of organic compounds known as triterpenoids. {6-[(3,5-dihydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-17-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-7-yl]oxy}oxan-4-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxysulfonic acid is found in Bacopa monnieri. These are terpene molecules containing six isoprene units ({6-[(3,5-dihydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-17-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]Tricosan-7-yl]oxy}oxan-4-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)sulfonic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231523202D          

 58 65  0  0  0  0            999 V2000
   -0.9503   -1.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3707   -1.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4276   -1.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0072   -0.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7983   -0.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4185    0.4168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3042    0.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2111    0.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5884    0.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2035    1.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3246    1.1382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2426   -0.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6803   -1.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4993   -1.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8575   -0.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6811   -0.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3102   -1.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1338   -1.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9575   -1.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3284   -0.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1521   -0.2531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5230    0.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0703    1.1735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4413    1.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2649    1.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6359    2.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7176    1.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5413    1.3151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9940    0.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6230   -0.1115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0757   -0.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7048   -1.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1575   -2.2278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7865   -2.9647    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4155   -3.7016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5234   -3.3356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0496   -2.5937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8994   -0.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3521   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2703   -0.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0940    0.0301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8176    0.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1886    1.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3467    0.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7994   -0.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8757    0.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6336    0.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6862    1.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0521    0.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5994    1.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7757    0.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4048    0.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9734    0.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170   -0.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8116   -1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3838   -1.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6397   -1.9636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893   -0.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  2  0  0  0  0
 34 37  1  0  0  0  0
 31 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 29 42  1  0  0  0  0
 42 43  1  0  0  0  0
 27 44  1  0  0  0  0
 22 44  1  0  0  0  0
 44 45  1  0  0  0  0
 20 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
 16 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
  9 52  1  0  0  0  0
 15 52  1  0  0  0  0
 52 53  1  0  0  0  0
 12 54  1  0  0  0  0
  7 54  1  0  0  0  0
 54 55  1  0  0  0  0
  4 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
  2 58  1  0  0  0  0
M  END

     RDKit          3D

124131  0  0  0  0  0  0  0  0999 V2000
  -10.2073    4.6048    0.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9142    3.3615   -0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6326    3.0179   -1.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0020    2.5189    0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6488    1.2368   -0.3169 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0322    0.1221    0.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0426    0.0623    1.6127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9668   -0.5438    1.0785 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6462   -0.2783    1.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8403   -1.1096    0.8538 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6603   -2.3532    0.9009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9852   -1.9416    1.0538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1447   -0.2875   -0.4090 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6730   -1.1349   -1.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1737   -1.2499   -1.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7423   -1.8328   -0.0820 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2411   -1.8972   -0.0238 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8502   -3.2666    0.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6834   -1.9336   -1.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7899   -2.0831   -1.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5273   -1.5104   -0.2637 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8186   -1.1470   -0.6777 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7907   -1.8630   -0.0099 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3041   -2.7680   -0.9760 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5622   -2.0482   -2.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6413   -1.0381   -1.8598 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6908   -1.2792   -2.7436 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993   -1.1599   -0.4263 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0645   -0.2385   -0.1313 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2198   -0.1496   -0.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3033    1.1876   -0.2608 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7575    2.1053   -1.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8616    2.0580   -2.4341 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3771    3.0833   -3.6355 S   0  0  0  0  0  6  0  0  0  0  0  0
   10.1631    2.3473   -4.6568 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2481    4.1385   -3.0146 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0697    3.8735   -4.3439 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2445    1.3235    0.9338 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5493    1.5495    0.5608 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0840    0.0218    1.7203 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5834    0.1004    2.9951 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5884   -0.2819    1.6701 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3299   -1.2976    2.5807 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9167   -1.0258    0.5296 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5659    0.2809    0.7284 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7543   -0.3580    0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5069    0.0539    1.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7631    0.8370   -0.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5869   -0.8103    0.7547 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -9.2136    5.0211    0.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6606    5.3198   -0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8793    4.4705    1.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3713    3.8013   -1.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1954    2.0616   -1.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8536    2.9335   -2.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4965    2.7781    1.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3053    1.2021   -1.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1371   -0.8562    0.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9686    0.4445    1.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7961   -0.7648    2.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3917    0.7682    1.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4348   -2.8834    1.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5214   -3.0394    0.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5487    0.6277   -0.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1866   -2.0746   -1.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8351   -0.5332   -2.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8705   -1.9571   -2.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7716   -0.2666   -1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4198   -3.1522    1.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0950   -3.7963   -0.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7456   -3.9559    0.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0306   -1.1524   -2.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1027   -2.8957   -1.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
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 58124  1  0
M  END


  Mrv1533004231523202D          

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M  END
> <DATABASE_ID>
NP0304240

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CC1COC23CC4(CO2)C(CCC2C5(C)CCC(OC6OCC(O)C(OC7OC(COS(O)(=O)=O)C(O)C(O)C7O)C6O)C(C)(C)C5CCC42C)C3C1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C41H66O16S/c1-20(2)14-21-15-52-41-18-40(19-53-41)22(33(41)39(21,7)47)8-9-26-37(5)12-11-27(36(3,4)25(37)10-13-38(26,40)6)56-34-31(46)32(23(42)16-51-34)57-35-30(45)29(44)28(43)24(55-35)17-54-58(48,49)50/h14,21-35,42-47H,8-13,15-19H2,1-7H3,(H,48,49,50)

> <INCHI_KEY>
JZAZJIXVJNAOQD-UHFFFAOYSA-N

> <FORMULA>
C41H66O16S

> <MOLECULAR_WEIGHT>
847.02

> <EXACT_MASS>
846.407157219

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
91.23426943454413

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({6-[(3,5-dihydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-17-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-7-yl]oxy}oxan-4-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)sulfonic acid

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
0.03470675891273367

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.956803026021573

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.0084500073324945

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1294089400854643

> <JCHEM_POLAR_SURFACE_AREA>
240.35999999999996

> <JCHEM_REFRACTIVITY>
203.8959000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{6-[(3,5-dihydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-17-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-7-yl]oxy}oxan-4-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0      -1.774  -3.589   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.692  -2.493   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.798  -2.883   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.880  -1.787   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.490  -0.296   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.648   0.778   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.301   0.569   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.994   1.268   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.698   0.469   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.980   2.314   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.339   2.125   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.053  -1.061   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.870  -2.376   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.399  -2.230   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.067  -0.825   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.605  -0.737   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.912  -2.112   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.450  -2.024   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.987  -1.936   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.680  -0.560   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      15.217  -0.472   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      15.910   0.903   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      15.065   2.191   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      15.757   3.566   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.295   3.654   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      17.987   5.030   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      18.140   2.367   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      19.677   2.455   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      20.522   1.167   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      19.830  -0.208   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      20.675  -1.496   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      19.982  -2.871   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      20.827  -4.159   0.000  0.00  0.00           O+0
HETATM   34  S   UNK     0      20.135  -5.534   0.000  0.00  0.00           S+0
HETATM   35  O   UNK     0      19.442  -6.910   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      21.510  -6.227   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      18.759  -4.842   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      22.212  -1.407   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      23.057  -2.695   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      22.905  -0.032   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      24.442   0.056   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      22.060   1.256   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      22.752   2.631   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      17.447   0.991   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      18.292  -0.296   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      12.835   0.727   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      14.249   1.336   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.481   2.226   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      11.297   0.639   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      10.452   1.926   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       8.915   1.838   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       8.222   0.463   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       7.417   1.775   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       4.512  -0.997   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       3.382  -2.159   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       4.450  -3.269   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       3.061  -3.665   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -1.100  -1.008   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   58                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   55                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   11   54                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   12   52                                             
CONECT   10    9   11                                                       
CONECT   11   10    7                                                       
CONECT   12    9   13   54                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   52                                                  
CONECT   16   15   17   18   49                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   46                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   44                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   44                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   42                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   38                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34                                                            
CONECT   38   31   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   29   43                                                  
CONECT   43   42                                                            
CONECT   44   27   22   45                                                  
CONECT   45   44                                                            
CONECT   46   20   47   48   49                                             
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   46   16   50                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51    9   15   53                                             
CONECT   53   52                                                            
CONECT   54   12    7   55                                                  
CONECT   55   54    4   56   57                                             
CONECT   56   55                                                            
CONECT   57   55                                                            
CONECT   58    2                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  130    0
END

View in JSmol

Synonyms

Value	Source
({6-[(3,5-dihydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-17-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0,.0,.0,.0,]tricosan-7-yl]oxy}oxan-4-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)sulfonate	Generator
({6-[(3,5-dihydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-17-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0,.0,.0,.0,]tricosan-7-yl]oxy}oxan-4-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)sulphonate	Generator
({6-[(3,5-dihydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-17-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0,.0,.0,.0,]tricosan-7-yl]oxy}oxan-4-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)sulphonic acid	Generator
({6-[(3,5-dihydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-17-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-7-yl]oxy}oxan-4-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)sulfonate	Generator
({6-[(3,5-dihydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-17-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-7-yl]oxy}oxan-4-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)sulphonate	Generator
({6-[(3,5-dihydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-17-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-7-yl]oxy}oxan-4-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)sulphonic acid	Generator

Chemical Formula

C₄₁H₆₆O₁₆S

Average Mass

847.0200 Da

Monoisotopic Mass

846.40716 Da

IUPAC Name

({6-[(3,5-dihydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-17-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-7-yl]oxy}oxan-4-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxy)sulfonic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)=CC1COC23CC4(CO2)C(CCC2C5(C)CCC(OC6OCC(O)C(OC7OC(COS(O)(=O)=O)C(O)C(O)C7O)C6O)C(C)(C)C5CCC42C)C3C1(C)O

InChI Identifier

InChI=1S/C41H66O16S/c1-20(2)14-21-15-52-41-18-40(19-53-41)22(33(41)39(21,7)47)8-9-26-37(5)12-11-27(36(3,4)25(37)10-13-38(26,40)6)56-34-31(46)32(23(42)16-51-34)57-35-30(45)29(44)28(43)24(55-35)17-54-58(48,49)50/h14,21-35,42-47H,8-13,15-19H2,1-7H3,(H,48,49,50)

InChI Key

JZAZJIXVJNAOQD-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Bacopa monnieri	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Steroid
Disaccharide sulfate
Naphthopyran
Disaccharide
Glycosyl compound
O-glycosyl compound
Naphthalene
Ketal
Sulfuric acid ester
Alkyl sulfate
Oxane
Pyran
Sulfuric acid monoester
Sulfate-ester
Organic sulfuric acid or derivatives
Tertiary alcohol
Tetrahydrofuran
Secondary alcohol
Acetal
Polyol
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	1.21	ALOGPS
logP	0.035	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	-2	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	240.36 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	203.9 m³·mol⁻¹	ChemAxon
Polarizability	91.23 Å³	ChemAxon
Number of Rings	8	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

73156397

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {6-[(3,5-dihydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-17-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-7-yl]oxy}oxan-4-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxysulfonic acid (NP0304240)

MOL for NP0304240 ({6-[(3,5-dihydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-17-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-7-yl]oxy}oxan-4-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxysulfonic acid)

3D MOL for NP0304240 ({6-[(3,5-dihydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-17-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-7-yl]oxy}oxan-4-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxysulfonic acid)

3D SDF for NP0304240 ({6-[(3,5-dihydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-17-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-7-yl]oxy}oxan-4-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxysulfonic acid)

3D-SDF for NP0304240 ({6-[(3,5-dihydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-17-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-7-yl]oxy}oxan-4-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxysulfonic acid)

PDB for NP0304240 ({6-[(3,5-dihydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-17-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-7-yl]oxy}oxan-4-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxysulfonic acid)

3D PDB for NP0304240 ({6-[(3,5-dihydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-17-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-7-yl]oxy}oxan-4-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxysulfonic acid)

SMILES for NP0304240 ({6-[(3,5-dihydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-17-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-7-yl]oxy}oxan-4-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxysulfonic acid)

INCHI for NP0304240 ({6-[(3,5-dihydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-17-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-7-yl]oxy}oxan-4-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxysulfonic acid)

Structure for NP0304240 ({6-[(3,5-dihydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-17-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-7-yl]oxy}oxan-4-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxysulfonic acid)

3D Structure for NP0304240 ({6-[(3,5-dihydroxy-2-{[16-hydroxy-2,6,6,10,16-pentamethyl-17-(2-methylprop-1-en-1-yl)-19,21-dioxahexacyclo[18.2.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]tricosan-7-yl]oxy}oxan-4-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methoxysulfonic acid)