NP-MRD: Showing NP-Card for (+)-Impatienoside E (NP0081830)

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Record Information

Version

1.0

Created at

2022-04-29 02:54:12 UTC

Updated at

2022-04-29 02:54:12 UTC

NP-MRD ID

NP0081830

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Impatienoside E

Description

(2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8aR,9S,10R,12aS,14aR,14bR)-10-(acetyloxy)-9-{[(2S,3R,4S,5S)-3,5-dihydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-(hydroxymethyl)-4,6a,6b,8a,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}-5-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. (+)-Impatienoside E is found in Impatiens siculifer. 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 (2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8aR,9S,10R,12aS,14aR,14bR)-10-(acetyloxy)-9-{[(2S,3R,4S,5S)-3,5-dihydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-(hydroxymethyl)-4,6a,6b,8a,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}-5-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309272007292D          

 99108  0  0  0  0            999 V2000
 2499.3953 2498.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.6830 2500.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.2565 2497.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2495.5495 2499.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2495.0192 2499.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.2565 2500.0075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 2500.1075 2500.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.2544 2500.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.2544 2499.6207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.5319 2500.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2502.2462 2502.0891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2505.1034 2502.0891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2503.6748 2499.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2504.3891 2499.2032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.9604 2499.2032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2505.1034 2500.4394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.9604 2502.5025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 2496.5443 2497.9424    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2497.2557 2499.1796    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2497.2557 2498.3547    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2497.9700 2497.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.6844 2498.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.1075 2499.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.8218 2499.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.8200 2502.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.1057 2501.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.1057 2500.8478    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2500.8200 2500.4355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2501.5344 2500.8478    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2501.5344 2501.6728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2498.6821 2500.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.9677 2500.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.9677 2499.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.6821 2499.1883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2499.3965 2499.6006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2499.3965 2500.4255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2503.6748 2502.0898    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2502.9604 2501.6774    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2502.9604 2500.8524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2503.6748 2500.4401    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2504.3892 2500.8524    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2504.3892 2501.6774    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2496.5450 2497.1170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2496.5449 2495.4662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2493.6846 2495.4645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2495.8302 2497.5296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 2495.8293 2495.8786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2495.1143 2495.4659    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2494.3994 2495.8786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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 2498.6863 2494.2288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 2496.5431 2492.1643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.9719 2492.9892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2495.8288 2495.0515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 2495.8291 2493.4025    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2496.5435 2492.9899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2497.2579 2493.4024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2497.2578 2494.2274    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 2496.5434 2494.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2495.8290 2494.2275    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2503.6748 2502.9152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2503.6748 2504.5661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.2440 2505.3933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2500.8142 2504.5677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.5291 2503.3281    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 2502.2440 2502.9154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 2502.2456 2507.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2505.1053 2505.3916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2503.6755 2507.8681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2505.1053 2507.0428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2504.3903 2504.9785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 2500.8147 2502.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.1005 2503.3281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2495.1176 2497.9403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2494.4032 2498.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2493.6890 2497.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2494.4032 2499.1774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2502.2457 2507.8676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0  0  0  0
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M  END

     RDKit          3D

189198  0  0  0  0  0  0  0  0999 V2000
    9.3984   -3.6866    0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4846   -2.7961    0.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9401   -2.1534    1.8045 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1434   -2.6352    0.4869 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2690   -1.7808    1.2002 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8479   -0.6532    0.3186 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0148   -0.2989   -0.4160 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3211    1.0234   -0.2528 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3157    1.7761   -1.4215 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4397    0.7566   -1.8908 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6055   -0.6249   -1.9323 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7445    1.3404   -0.5362 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8446    0.6655   -0.0336 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9523    1.4830    0.1959 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0125    1.2589   -0.6411 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7388    0.1548   -0.2673 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0012   -1.1444   -0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9408   -2.1299    0.1304 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4161    0.4388    1.0627 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2926    1.4950    0.9118 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3831    0.7221    2.1370 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9254   -0.4829    2.6862 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5636    2.9391    1.9936 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6317    1.2710    0.4498 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.4828   -2.1747   -1.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4669    0.0050   -1.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2382    0.2988   -0.7869 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7763    1.6045   -0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6261   -0.7331    0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9325   -0.6402    1.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8773    0.3922    1.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17104  1  6
 18105  1  0
 18106  1  0
 19107  1  0
 20108  1  1
 21109  1  0
 22110  1  1
 23111  1  0
 24112  1  1
 25113  1  0
 26114  1  1
 27115  1  0
M  END


  Mrv1652309272007292D          

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M  END
> <DATABASE_ID>
NP0081830

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(O[C@@H]2[C@H](OC(C)=O)C(C)(C)C[C@@]3([H])C4=CC[C@]5([H])[C@@]6(C)CC[C@H](O[C@]7([H])O[C@@H]([C@@H](O)[C@H](O)[C@H]7O[C@]7([H])O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O[C@]7([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(O)=O)[C@](C)(CO)[C@]6([H])CC[C@@]5(C)[C@]4(C)CC[C@@]23C)OC[C@H](O)[C@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C61H98O30/c1-23(66)82-48-49(91-51-43(78)44(26(67)21-81-51)87-52-41(76)36(71)33(68)27(18-62)83-52)57(4)15-16-60(7)24(25(57)17-56(48,2)3)9-10-31-58(5)13-12-32(59(6,22-65)30(58)11-14-61(31,60)8)86-55-47(40(75)39(74)45(88-55)50(79)80)90-54-46(38(73)35(70)29(20-64)85-54)89-53-42(77)37(72)34(69)28(19-63)84-53/h9,25-49,51-55,62-65,67-78H,10-22H2,1-8H3,(H,79,80)/t25-,26-,27+,28+,29+,30+,31+,32-,33+,34+,35-,36-,37-,38-,39-,40-,41+,42+,43+,44-,45-,46+,47+,48-,49+,51-,52-,53-,54-,55+,57+,58-,59+,60+,61+/m0/s1

> <INCHI_KEY>
NDXIVVRSUHRINU-PEBUYCORSA-N

> <FORMULA>
C61H98O30

> <MOLECULAR_WEIGHT>
1311.425

> <EXACT_MASS>
1310.614291756

> <JCHEM_ACCEPTOR_COUNT>
29

> <JCHEM_ATOM_COUNT>
189

> <JCHEM_AVERAGE_POLARIZABILITY>
136.60172259680397

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8aR,9S,10R,12aS,14aR,14bR)-10-(acetyloxy)-9-{[(2S,3R,4S,5S)-3,5-dihydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-(hydroxymethyl)-4,6a,6b,8a,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}-5-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.32

> <JCHEM_LOGP>
-3.4898808743333327

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.805423874766023

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.317895771888534

> <JCHEM_PKA_STRONGEST_BASIC>
-3.685513321157802

> <JCHEM_POLAR_SURFACE_AREA>
479.5800000000002

> <JCHEM_REFRACTIVITY>
301.52789999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.93e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0    4665.5384664.377   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    4664.2084666.681   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    4661.5454662.050   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    4658.3594666.589   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    4657.3694664.873   0.000  0.00  0.00           C+0
HETATM    6  H   UNK     0    4661.5454666.681   0.000  0.00  0.00           H+0
HETATM    7  C   UNK     0    4666.8674666.707   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    4670.8754667.498   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0    4670.8754665.959   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0    4669.5264666.707   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0    4670.8604670.566   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0    4676.1934670.566   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0    4673.5264665.947   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0    4674.8604665.179   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0    4672.1934665.179   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0    4676.1934667.487   0.000  0.00  0.00           O+0
HETATM   17  H   UNK     0    4672.1934671.338   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0    4668.1974669.011   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0    4665.5384669.011   0.000  0.00  0.00           H+0
HETATM   20  C   UNK     0    4660.2164665.905   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    4658.8834665.135   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    4658.8834663.596   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    4660.2164662.826   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    4661.5444665.135   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    4661.5444663.596   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    4662.8774662.826   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    4664.2114663.596   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    4666.8674665.154   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    4668.2014665.924   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    4668.1974670.559   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    4666.8644669.789   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0    4666.8644668.249   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0    4668.1974667.480   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0    4669.5314668.249   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0    4669.5314669.789   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0    4664.2074668.231   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0    4662.8734667.461   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0    4662.8734665.921   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0    4664.2074665.152   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0    4665.5404665.921   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0    4665.5404667.461   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0    4673.5264670.568   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0    4672.1934669.798   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0    4672.1934668.258   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0    4673.5264667.488   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0    4674.8604668.258   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0    4674.8604669.798   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0    4660.2174661.285   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0    4660.2174658.204   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0    4654.8784658.200   0.000  0.00  0.00           O+0
HETATM   51  H   UNK     0    4658.8834662.055   0.000  0.00  0.00           H+0
HETATM   52  C   UNK     0    4658.8814658.973   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0    4657.5474658.203   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0    4656.2124658.973   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0    4656.2124660.514   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0    4657.5474661.285   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0    4658.8814660.514   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0    4657.5474656.660   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0    4662.8794656.663   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0    4664.2144655.894   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0    4657.5454653.583   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0    4660.2144652.040   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0    4662.8814653.580   0.000  0.00  0.00           O+0
HETATM   64  H   UNK     0    4658.8804657.430   0.000  0.00  0.00           H+0
HETATM   65  C   UNK     0    4658.8814654.351   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0    4660.2144653.581   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0    4661.5484654.351   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0    4661.5484655.891   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0    4660.2144656.662   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0    4658.8814655.891   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0    4673.5264672.108   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0    4673.5264675.190   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0    4670.8554676.734   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0    4668.1874675.193   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0    4669.5214672.879   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0    4670.8554672.109   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0    4672.1904672.879   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0    4672.1904674.420   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0    4670.8564675.191   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0    4669.5214674.420   0.000  0.00  0.00           C+0
HETATM   81  H   UNK     0    4673.5254673.650   0.000  0.00  0.00           H+0
HETATM   82  C   UNK     0    4673.5284676.731   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0    4674.8624677.501   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0    4674.8624679.043   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0    4673.5284679.813   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0    4672.1934679.043   0.000  0.00  0.00           C+0
HETATM   87  O   UNK     0    4672.1934677.501   0.000  0.00  0.00           O+0
HETATM   88  C   UNK     0    4670.8584679.813   0.000  0.00  0.00           C+0
HETATM   89  O   UNK     0    4676.1974676.731   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0    4673.5284681.354   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0    4676.1974679.813   0.000  0.00  0.00           O+0
HETATM   92  H   UNK     0    4674.8624675.960   0.000  0.00  0.00           H+0
HETATM   93  C   UNK     0    4668.1884672.109   0.000  0.00  0.00           C+0
HETATM   94  O   UNK     0    4666.8544672.879   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0    4657.5534662.822   0.000  0.00  0.00           O+0
HETATM   96  C   UNK     0    4656.2194663.592   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0    4654.8864662.822   0.000  0.00  0.00           C+0
HETATM   98  O   UNK     0    4656.2194665.131   0.000  0.00  0.00           O+0
HETATM   99  O   UNK     0    4670.8594681.353   0.000  0.00  0.00           O+0
CONECT    1   40                                                            
CONECT    2   39                                                            
CONECT    3   25                                                            
CONECT    4   21                                                            
CONECT    5   21                                                            
CONECT    6   24                                                            
CONECT    7   32                                                            
CONECT    8    9   34                                                       
CONECT    9    8                                                            
CONECT   10   34                                                            
CONECT   11   35   43                                                       
CONECT   12   47                                                            
CONECT   13   14   15   45                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   46                                                            
CONECT   17   43                                                            
CONECT   18   33                                                            
CONECT   19   41                                                            
CONECT   20   21   24                                                       
CONECT   21   20   22    5    4                                             
CONECT   22   21   23   95                                                  
CONECT   23   22   25   48                                                  
CONECT   24   25   20    6   38                                             
CONECT   25   24   26   23    3                                             
CONECT   26   25   27                                                       
CONECT   27   26   39                                                       
CONECT   28   29   40                                                       
CONECT   29   28   33                                                       
CONECT   30   31   35                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33    7   41                                             
CONECT   33   32   34   29   18                                             
CONECT   34   33   35   10    8                                             
CONECT   35   30   34   11                                                  
CONECT   36   37   41                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   24                                                  
CONECT   39   38   40   27    2                                             
CONECT   40   39   41   28    1                                             
CONECT   41   36   40   19   32                                             
CONECT   42   43   47   71                                                  
CONECT   43   42   17   11   44                                             
CONECT   44   43   45                                                       
CONECT   45   46   13   44                                                  
CONECT   46   45   47   16                                                  
CONECT   47   42   46   12                                                  
CONECT   48   57   23                                                       
CONECT   49   52                                                            
CONECT   50   54                                                            
CONECT   51   57                                                            
CONECT   52   53   57   49                                                  
CONECT   53   52   54   58                                                  
CONECT   54   53   55   50                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   52   51   48   56                                             
CONECT   58   70   53                                                       
CONECT   59   60   68                                                       
CONECT   60   59                                                            
CONECT   61   65                                                            
CONECT   62   66                                                            
CONECT   63   67                                                            
CONECT   64   70                                                            
CONECT   65   66   70   61                                                  
CONECT   66   65   67   62                                                  
CONECT   67   66   68   63                                                  
CONECT   68   67   59   69                                                  
CONECT   69   68   70                                                       
CONECT   70   65   64   58   69                                             
CONECT   71   77   42                                                       
CONECT   72   78   82                                                       
CONECT   73   79                                                            
CONECT   74   80                                                            
CONECT   75   80   76   93                                                  
CONECT   76   75   77                                                       
CONECT   77   78   71   76   81                                             
CONECT   78   77   79   72                                                  
CONECT   79   78   80   73                                                  
CONECT   80   75   79   74                                                  
CONECT   81   77                                                            
CONECT   82   72   83   87   92                                             
CONECT   83   84   82   89                                                  
CONECT   84   83   85   91                                                  
CONECT   85   84   86   90                                                  
CONECT   86   85   88   87                                                  
CONECT   87   86   82                                                       
CONECT   88   86   99                                                       
CONECT   89   83                                                            
CONECT   90   85                                                            
CONECT   91   84                                                            
CONECT   92   82                                                            
CONECT   93   75   94                                                       
CONECT   94   93                                                            
CONECT   95   96   22                                                       
CONECT   96   95   97   98                                                  
CONECT   97   96                                                            
CONECT   98   96                                                            
CONECT   99   88                                                            
MASTER        0    0    0    0    0    0    0    0   99    0  216    0
END

View in JSmol

Synonyms

Value

Source

(2S,3S,4S,5R,6R)-6-{[(3S,4S,4ar,6ar,6BS,8ar,9S,10R,12as,14ar,14BR)-10-(acetyloxy)-9-{[(2S,3R,4S,5S)-3,5-dihydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-(hydroxymethyl)-4,6a,6b,8a,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}-5-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylate

Generator

Chemical Formula

C₆₁H₉₈O₃₀

Average Mass

1311.4250 Da

Monoisotopic Mass

1310.61429 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@@]1(O[C@@H]2[C@H](OC(C)=O)C(C)(C)C[C@@]3([H])C4=CC[C@]5([H])[C@@]6(C)CC[C@H](O[C@]7([H])O[C@@H]([C@@H](O)[C@H](O)[C@H]7O[C@]7([H])O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O[C@]7([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(O)=O)[C@](C)(CO)[C@]6([H])CC[C@@]5(C)[C@]4(C)CC[C@@]23C)OC[C@H](O)[C@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O

InChI Identifier

InChI=1S/C61H98O30/c1-23(66)82-48-49(91-51-43(78)44(26(67)21-81-51)87-52-41(76)36(71)33(68)27(18-62)83-52)57(4)15-16-60(7)24(25(57)17-56(48,2)3)9-10-31-58(5)13-12-32(59(6,22-65)30(58)11-14-61(31,60)8)86-55-47(40(75)39(74)45(88-55)50(79)80)90-54-46(38(73)35(70)29(20-64)85-54)89-53-42(77)37(72)34(69)28(19-63)84-53/h9,25-49,51-55,62-65,67-78H,10-22H2,1-8H3,(H,79,80)/t25-,26-,27+,28+,29+,30+,31+,32-,33+,34+,35-,36-,37-,38-,39-,40-,41+,42+,43+,44-,45-,46+,47+,48-,49+,51-,52-,53-,54-,55+,57+,58-,59+,60+,61+/m0/s1

InChI Key

NDXIVVRSUHRINU-PEBUYCORSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Impatiens siculifer	Plant	KNApSAcK

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
Oligosaccharide
Steroid
Fatty acyl glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Dicarboxylic acid or derivatives
Fatty acyl
Hydroxy acid
Pyran
Oxane
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid
Carboxylic acid derivative
Acetal
Polyol
Organic oxygen compound
Organic oxide
Alcohol
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Primary alcohol
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	-0.32	ALOGPS
logP	-3.5	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	3.32	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	29	ChemAxon
Hydrogen Donor Count	17	ChemAxon
Polar Surface Area	479.58 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	301.53 m³·mol⁻¹	ChemAxon
Polarizability	136.6 Å³	ChemAxon
Number of Rings	10	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

44140290

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (+)-Impatienoside E (NP0081830)

MOL for NP0081830 ((+)-Impatienoside E)

3D MOL for NP0081830 ((+)-Impatienoside E)

3D SDF for NP0081830 ((+)-Impatienoside E)

3D-SDF for NP0081830 ((+)-Impatienoside E)

PDB for NP0081830 ((+)-Impatienoside E)

3D PDB for NP0081830 ((+)-Impatienoside E)

SMILES for NP0081830 ((+)-Impatienoside E)

INCHI for NP0081830 ((+)-Impatienoside E)

Structure for NP0081830 ((+)-Impatienoside E)

3D Structure for NP0081830 ((+)-Impatienoside E)