NP-MRD: Showing NP-Card for Ceparoside A (NP0085082)

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Record Information

Version

2.0

Created at

2022-04-29 05:41:06 UTC

Updated at

2022-04-29 05:41:06 UTC

NP-MRD ID

NP0085082

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ceparoside A

Description

(2S,3R,4R,5R,6S)-2-{[(2S,3R,4S,5S)-4,5-dihydroxy-2-{[(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-6-methoxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl]-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icos-18-en-14-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Ceparoside A is found in Allium cepa . Based on a literature review very few articles have been published on (2S,3R,4R,5R,6S)-2-{[(2S,3R,4S,5S)-4,5-dihydroxy-2-{[(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-6-methoxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl]-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icos-18-en-14-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292207412D          

 68 75  0  0  1  0            999 V2000
    7.3111   -3.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6424   -2.5161    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4624   -2.4253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7937   -1.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3050   -1.0050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4850   -1.0959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9963   -0.4312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3276    0.3244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8390    0.9891    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5077    0.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1476    0.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4789    1.1708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9902    1.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1703    1.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6816    2.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8616    2.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5303    1.5629    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0190    0.8982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6877    0.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8677    0.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3790    0.7165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7103    1.4721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0941    2.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3820    1.6041    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5581    0.7981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8459    0.3816    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2297    0.9302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7486    0.2600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884   -0.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5610    1.6857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5129    1.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8008    0.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0840    1.3306    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6281    0.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3449    1.3225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3495    2.1475    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0663    2.5560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0710    3.3810    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3588    3.7975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6421    3.3890    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6374    2.5640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0701    3.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0654    4.6305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3635    4.6225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7878    3.7894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7785    2.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794    2.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7643   -0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8025    1.1294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2059    2.4101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9608    2.2581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9706   -0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3503    1.6538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1990    0.8074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2989    1.2617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9510   -3.0900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1537   -1.8514    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3337   -1.9423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0024   -2.6978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1824   -2.7887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6938   -2.1240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511   -3.5442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0312   -3.6351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3398   -4.2089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0085   -4.9645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1598   -4.1181    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6485   -4.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4911   -3.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  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  6  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  9 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
 17 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
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 24 30  1  0  0  0  0
 27 31  1  1  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  1  0  0  0  0
 36 35  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
 40 42  1  1  0  0  0
 42 43  1  0  0  0  0
 39 44  1  6  0  0  0
 38 45  1  1  0  0  0
 37 46  1  6  0  0  0
 33 47  1  6  0  0  0
 26 48  1  6  0  0  0
 25 49  1  6  0  0  0
 24 50  1  6  0  0  0
 22 51  1  6  0  0  0
 21 52  1  1  0  0  0
 18 53  1  6  0  0  0
 17 54  1  1  0  0  0
 12 55  1  1  0  0  0
  3 56  1  6  0  0  0
  2 57  1  0  0  0  0
  6 57  1  0  0  0  0
 57 58  1  1  0  0  0
 59 58  1  6  0  0  0
 59 60  1  0  0  0  0
 60 61  1  1  0  0  0
 60 62  1  0  0  0  0
 62 63  1  1  0  0  0
 62 64  1  0  0  0  0
 64 65  1  6  0  0  0
 64 66  1  0  0  0  0
 66 67  1  1  0  0  0
 66 68  1  0  0  0  0
 59 68  1  0  0  0  0
M  END

     RDKit          3D

137144  0  0  0  0  0  0  0  0999 V2000
   -3.7063    2.3750   -1.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2271    2.3201   -0.5116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5888    1.2574    0.2638 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0631    1.0916    0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5014    0.1429    1.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0091    0.0490    1.4500 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4109   -0.9413    2.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7133    1.3433    1.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0994    1.2319    1.6774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6372    0.7945    0.4850 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.3861    1.8709   -0.0276 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1361    1.4541   -1.1306 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.5561    2.6873   -1.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3310    3.5358   -1.1078 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3638    0.6934   -0.7083 C   0  0  1  0  0  0  0  0  0  0  0  0
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  -10.4358   -1.1746   -0.5292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9458    1.4847    1.5197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6050    1.5118    1.1437 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6749    1.0402    2.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1476    0.4083    3.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2506   -0.4143    3.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9685   -2.1096    3.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2525   -2.7293    3.2816 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8078   -1.3816    0.8749 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.9113    2.8104   -0.9336 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6835   -1.6967    0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4767   -1.0459   -0.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2105    0.5523    2.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1236   -0.8938    1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3029   -0.3532    0.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6259   -1.0203    3.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4932   -1.9506    2.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3482   -0.5884    3.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4025    2.1193    0.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4397    1.8046    2.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8663    0.5915   -0.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304292207412D          

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> <DATABASE_ID>
NP0085082

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)C[C@@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@](CC[C@@H](C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(OC)O2

> <INCHI_IDENTIFIER>
InChI=1S/C45H74O18/c1-19(17-57-40-37(54)36(53)34(51)29(16-46)60-40)9-12-45(56-6)20(2)31-28(63-45)15-26-24-8-7-22-13-23(47)14-30(44(22,5)25(24)10-11-43(26,31)4)61-42-39(33(50)27(48)18-58-42)62-41-38(55)35(52)32(49)21(3)59-41/h7,19-21,23-42,46-55H,8-18H2,1-6H3/t19-,20+,21+,23-,24-,25+,26+,27+,28+,29-,30-,31+,32+,33+,34-,35-,36+,37-,38-,39-,40-,41+,42+,43+,44+,45-/m1/s1

> <INCHI_KEY>
RMBBSCRRUXXNCM-POFRCANHSA-N

> <FORMULA>
C45H74O18

> <MOLECULAR_WEIGHT>
903.069

> <EXACT_MASS>
902.487515543

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
97.04759347166296

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-[(2R)-4-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-14-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-16-hydroxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.30

> <JCHEM_LOGP>
-0.5301387159999992

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.343462863267991

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.866764527780383

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5268774613247587

> <JCHEM_POLAR_SURFACE_AREA>
276.14

> <JCHEM_REFRACTIVITY>
219.73280000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-[(2R)-4-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-14-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-16-hydroxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  O   UNK     0      13.647  -6.107   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      14.266  -4.697   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.796  -4.527   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.415  -3.117   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      15.503  -1.876   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      13.972  -2.046   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      13.060  -0.805   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      13.678   0.606   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.766   1.846   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.148   0.436   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.209   0.775   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.827   2.185   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.915   3.426   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.384   3.257   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.472   4.497   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.942   4.328   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.323   2.917   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.235   1.677   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.617   0.266   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.086   0.097   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.174   1.337   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.793   2.748   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.642   3.772   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.313   2.994   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.642   1.490   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.312   0.712   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.162   1.736   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.264   0.485   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.898  -0.918   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.781   3.147   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.824   2.499   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.495   1.721   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.157   2.484   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.172   1.706   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.510   2.469   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.519   4.009   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.857   4.771   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.866   6.311   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.536   7.089   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.199   6.326   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.190   4.786   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       0.131   7.104   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       0.122   8.644   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -2.545   8.629   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -5.204   7.074   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -5.186   3.994   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       0.148   4.024   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.160  -0.820   0.000  0.00  0.00           C+0
HETATM   49  H   UNK     0       5.231   2.108   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.984   4.499   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0       9.260   4.215   0.000  0.00  0.00           H+0
HETATM   52  C   UNK     0       7.412  -0.001   0.000  0.00  0.00           C+0
HETATM   53  H   UNK     0      11.854   3.087   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0       9.705   1.507   0.000  0.00  0.00           H+0
HETATM   55  O   UNK     0      17.358   2.355   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      16.709  -5.768   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      13.354  -3.456   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      11.823  -3.626   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      11.205  -5.036   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       9.674  -5.206   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       8.762  -3.965   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0       9.055  -6.616   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       7.525  -6.786   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0       9.968  -7.857   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0       9.349  -9.267   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      11.498  -7.687   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      12.410  -8.928   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      12.117  -6.277   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   57                                                  
CONECT    3    2    4   56                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   57                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10   14   18                                             
CONECT   10    9                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13   55                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   22   54                                             
CONECT   18   17    9   19   53                                             
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   25   52                                             
CONECT   22   21   17   23   51                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   30   50                                             
CONECT   25   24   21   26   49                                             
CONECT   26   25   27   48                                                  
CONECT   27   26   28   30   31                                             
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   24                                                       
CONECT   31   27   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   47                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38   46                                                  
CONECT   38   37   39   45                                                  
CONECT   39   38   40   44                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40   36                                                       
CONECT   42   40   43                                                       
CONECT   43   42                                                            
CONECT   44   39                                                            
CONECT   45   38                                                            
CONECT   46   37                                                            
CONECT   47   33                                                            
CONECT   48   26                                                            
CONECT   49   25                                                            
CONECT   50   24                                                            
CONECT   51   22                                                            
CONECT   52   21                                                            
CONECT   53   18                                                            
CONECT   54   17                                                            
CONECT   55   12                                                            
CONECT   56    3                                                            
CONECT   57    2    6   58                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60   68                                                  
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   59                                                       
MASTER        0    0    0    0    0    0    0    0   68    0  150    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₅H₇₄O₁₈

Average Mass

903.0690 Da

Monoisotopic Mass

902.48752 Da

IUPAC Name

(2R,3R,4S,5S,6R)-2-[(2R)-4-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-14-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-16-hydroxy-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)C[C@@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@](CC[C@@H](C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)(OC)O2

InChI Identifier

InChI=1S/C45H74O18/c1-19(17-57-40-37(54)36(53)34(51)29(16-46)60-40)9-12-45(56-6)20(2)31-28(63-45)15-26-24-8-7-22-13-23(47)14-30(44(22,5)25(24)10-11-43(26,31)4)61-42-39(33(50)27(48)18-58-42)62-41-38(55)35(52)32(49)21(3)59-41/h7,19-21,23-42,46-55H,8-18H2,1-6H3/t19-,20+,21+,23-,24-,25+,26+,27+,28+,29-,30-,31+,32+,33+,34-,35-,36+,37-,38-,39-,40-,41+,42+,43+,44+,45-/m1/s1

InChI Key

RMBBSCRRUXXNCM-POFRCANHSA-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
Allium cepa	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal saponins

Alternative Parents

Substituents

Steroidal saponin
Furostane-skeleton
3-beta-hydroxysteroid
3-beta-hydroxy-delta-5-steroid
Hydroxysteroid
3-hydroxysteroid
3-hydroxy-delta-5-steroid
Delta-5-steroid
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Disaccharide
Ketal
Fatty acyl
Oxane
Tetrahydrofuran
Cyclic alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
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	0.3	ALOGPS
logP	-0.53	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	11.87	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	276.14 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	219.73 m³·mol⁻¹	ChemAxon
Polarizability	97.05 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

C00054798

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

162991419

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Ceparoside A (NP0085082)

MOL for NP0085082 (Ceparoside A)

3D MOL for NP0085082 (Ceparoside A)

3D SDF for NP0085082 (Ceparoside A)

3D-SDF for NP0085082 (Ceparoside A)

PDB for NP0085082 (Ceparoside A)

3D PDB for NP0085082 (Ceparoside A)

SMILES for NP0085082 (Ceparoside A)

INCHI for NP0085082 (Ceparoside A)

Structure for NP0085082 (Ceparoside A)

3D Structure for NP0085082 (Ceparoside A)