NP-MRD: Showing NP-Card for Ilexsaponin A1 (NP0084113)

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Record Information

Version

2.0

Created at

2022-04-29 04:56:49 UTC

Updated at

2022-04-29 04:56:50 UTC

NP-MRD ID

NP0084113

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ilexsaponin A1

Description

Ilexsaponin A1 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. Ilexsaponin A1 is found in Ilex asprella, Ilex pubescens and Mussaenda pubescens. Ilexsaponin A1 was first documented in 2017 (PMID: 29157819). Based on a literature review very few articles have been published on Ilexsaponin A1 (PMID: 34461570).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292206562D          

 50 55  0  0  1  0            999 V2000
    4.1763   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -2.7770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1763   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -1.3480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638    0.0809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1763    0.7954    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013    0.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638    1.5099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1763    2.2243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9388    1.5099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5263    2.2243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263    0.7954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7013    0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888    0.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9388    0.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    0.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -1.3480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4763   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888   -1.3480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9750   -0.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -1.3480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9513   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3638   -1.3480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1390   -1.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7710   -1.5962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2823   -0.2534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2205   -0.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7763   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3638   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7138   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4763   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2388   -2.7770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -2.7770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1134   -3.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4426   -3.6015    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  1  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
  8 18  1  0  0  0  0
  6 19  2  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 30 34  1  6  0  0  0
 30 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 28 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 24 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 22 45  1  0  0  0  0
 45 46  1  0  0  0  0
  5 46  1  0  0  0  0
 46 47  1  1  0  0  0
 46 48  1  0  0  0  0
  2 48  1  0  0  0  0
 48 49  1  1  0  0  0
 48 50  1  6  0  0  0
M  END

     RDKit          3D

103108  0  0  0  0  0  0  0  0999 V2000
    2.0621   -4.9859   -0.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4772   -3.8859   -1.4165 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7313   -3.1432   -0.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
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 34 39  1  0
 18  9  1  0
 28 27  1  0
 22 24  1  0
  5 44  1  0
 27 77  1  1
 26 75  1  0
 26 76  1  0
 25 74  1  0
 44 99  1  6
 46100  1  0
 46101  1  0
 46102  1  0
 47103  1  0
  2 51  1  6
  1 48  1  0
  1 49  1  0
  1 50  1  0
  3 52  1  0
  3 53  1  0
  4 54  1  0
  4 55  1  0
 20 67  1  0
 20 68  1  0
 21 69  1  0
 21 70  1  0
 23 71  1  0
 23 72  1  0
 23 73  1  0
 43 96  1  0
 43 97  1  0
 43 98  1  0
 41 94  1  0
 41 95  1  0
 40 92  1  0
 40 93  1  0
 39 91  1  1
 29 78  1  0
 29 79  1  0
 29 80  1  0
 30 81  1  0
 30 82  1  0
 31 83  1  0
 31 84  1  0
 32 85  1  1
 33 86  1  0
 35 87  1  0
 35 88  1  0
 35 89  1  0
 38 90  1  0
  9 56  1  1
 11 57  1  1
 12 58  1  0
 12 59  1  0
 13 60  1  0
 14 61  1  6
 15 62  1  0
 16 63  1  1
 17 64  1  0
 18 65  1  6
 19 66  1  0
M  END


  Mrv1652304292206562D          

 50 55  0  0  1  0            999 V2000
    4.1763   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -2.7770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1763   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -1.3480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638    0.0809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1763    0.7954    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013    0.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638    1.5099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1763    2.2243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9388    1.5099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5263    2.2243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263    0.7954    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7013    0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888    0.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9388    0.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    0.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -1.3480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4763   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888   -1.3480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9750   -0.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -1.3480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9513   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3638   -1.3480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1390   -1.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7710   -1.5962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2823   -0.2534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2205   -0.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7763   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3638   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7138   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4763   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2388   -2.7770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -2.7770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1134   -3.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4426   -3.6015    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  1  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
  8 18  1  0  0  0  0
  6 19  2  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 30 34  1  6  0  0  0
 30 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 28 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 24 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 22 45  1  0  0  0  0
 45 46  1  0  0  0  0
  5 46  1  0  0  0  0
 46 47  1  1  0  0  0
 46 48  1  0  0  0  0
  2 48  1  0  0  0  0
 48 49  1  1  0  0  0
 48 50  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0084113

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12CC=C3[C@]4([H])[C@](C)(O)[C@H](C)CC[C@@]4(CC[C@@]3(C)[C@]1(C)CC[C@]1([H])[C@]2(C)CC[C@H](O)[C@]1(C)C(O)=O)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H56O11/c1-18-9-14-36(30(44)47-28-26(41)25(40)24(39)20(17-37)46-28)16-15-32(3)19(27(36)35(18,6)45)7-8-21-31(2)12-11-23(38)34(5,29(42)43)22(31)10-13-33(21,32)4/h7,18,20-28,37-41,45H,8-17H2,1-6H3,(H,42,43)/t18-,20-,21-,22-,23+,24-,25+,26-,27-,28+,31-,32-,33-,34-,35-,36+/m1/s1

> <INCHI_KEY>
AWFZJSUJFSUBQU-MOJLLMCOSA-N

> <FORMULA>
C36H56O11

> <MOLECULAR_WEIGHT>
664.833

> <EXACT_MASS>
664.382262623

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
71.83670252119236

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
2.2681764203333326

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.192467789659933

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.567600236876101

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810936801758814

> <JCHEM_POLAR_SURFACE_AREA>
194.20999999999998

> <JCHEM_REFRACTIVITY>
169.4515

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.39e-02 g/l

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

> <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  C   UNK     0       7.796  -6.517   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.566  -5.184   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.796  -3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.566  -2.516   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.106  -2.516   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336  -1.183   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       7.796  -1.183   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       7.026   0.151   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.796   1.485   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       9.336   1.485   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       7.026   2.818   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       7.796   4.152   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.486   2.818   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.716   4.152   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.716   1.485   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.176   1.485   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.406   0.151   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       5.486   0.151   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      10.106   0.151   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      10.876  -1.183   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.416  -1.183   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.186  -2.516   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.956  -1.183   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.726  -2.516   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.887  -0.985   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.496  -1.183   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.036  -1.183   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.806  -2.516   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0      18.576  -3.850   0.000  0.00  0.00           H+0
HETATM   30  C   UNK     0      19.346  -2.516   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      20.793  -1.990   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      21.973  -2.980   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      21.060  -0.473   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      19.078  -1.000   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      20.116  -3.850   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      21.656  -3.850   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      19.346  -5.184   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.806  -5.184   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      17.036  -3.850   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.266  -5.184   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      15.496  -3.850   0.000  0.00  0.00           C+0
HETATM   42  H   UNK     0      13.956  -3.850   0.000  0.00  0.00           H+0
HETATM   43  C   UNK     0      14.726  -5.184   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.186  -5.184   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.416  -3.850   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.876  -3.850   0.000  0.00  0.00           C+0
HETATM   47  H   UNK     0      11.646  -5.184   0.000  0.00  0.00           H+0
HETATM   48  C   UNK     0      10.106  -5.184   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      11.412  -6.000   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      10.159  -6.723   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   48                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   20   46                                             
CONECT    6    5    7   19                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   18                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15    8                                                       
CONECT   19    6                                                            
CONECT   20    5   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24   45                                             
CONECT   23   22                                                            
CONECT   24   22   25   26   41                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30   39                                             
CONECT   29   28                                                            
CONECT   30   28   31   34   35                                             
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   30                                                            
CONECT   35   30   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   28   40   41                                             
CONECT   40   39                                                            
CONECT   41   39   24   42   43                                             
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   22   46                                                  
CONECT   46   45    5   47   48                                             
CONECT   47   46                                                            
CONECT   48   46    2   49   50                                             
CONECT   49   48                                                            
CONECT   50   48                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₅₆O₁₁

Average Mass

664.8330 Da

Monoisotopic Mass

664.38226 Da

IUPAC Name

(3S,4R,4aR,6aR,6bS,8aS,11R,12R,12aS,14aR,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylic acid

Traditional Name

(3S,4R,4aR,6aR,6bS,8aS,11R,12R,12aS,14aR,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H][C@]12CC=C3[C@]4([H])[C@](C)(O)[C@H](C)CC[C@@]4(CC[C@@]3(C)[C@]1(C)CC[C@]1([H])[C@]2(C)CC[C@H](O)[C@]1(C)C(O)=O)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C36H56O11/c1-18-9-14-36(30(44)47-28-26(41)25(40)24(39)20(17-37)46-28)16-15-32(3)19(27(36)35(18,6)45)7-8-21-31(2)12-11-23(38)34(5,29(42)43)22(31)10-13-33(21,32)4/h7,18,20-28,37-41,45H,8-17H2,1-6H3,(H,42,43)/t18-,20-,21-,22-,23+,24-,25+,26-,27-,28+,31-,32-,33-,34-,35-,36+/m1/s1

InChI Key

AWFZJSUJFSUBQU-MOJLLMCOSA-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
Ilex asprella	Plant	KNApSAcK
Ilex pubescens	Plant	KNApSAcK
Mussaenda pubescens	LOTUS Database	35616633

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
15-hydroxysteroid
Hydroxysteroid
Steroid
Hexose monosaccharide
Beta-hydroxy acid
Dicarboxylic acid or derivatives
Hydroxy acid
Monosaccharide
Oxane
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid
Carboxylic acid derivative
Polyol
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
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	3.16	ALOGPS
logP	2.27	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	4.57	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	194.21 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	169.45 m³·mol⁻¹	ChemAxon
Polarizability	71.84 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00053339

Chemspider ID

58824324

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72163175

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wu L, Kang A, Jin X, Bao Y, Miao P, Lv T, Zhou Z: Ilexsaponin A1: In vitro metabolites identification and evaluation of inhibitory drug-drug interactions. Drug Metab Pharmacokinet. 2021 Oct;40:100415. doi: 10.1016/j.dmpk.2021.100415. Epub 2021 Aug 2. [PubMed:34461570 ]
Li J, Zhang J, Zou L, Lee SM, Yang C, Seto SW, Leung GP: Pro-angiogenic effects of Ilexsaponin A1 on human umbilical vein endothelial cells in vitro and zebrafish in vivo. Phytomedicine. 2017 Dec 1;36:229-237. doi: 10.1016/j.phymed.2017.10.006. Epub 2017 Oct 7. [PubMed:29157819 ]

Showing NP-Card for Ilexsaponin A1 (NP0084113)

MOL for NP0084113 (Ilexsaponin A1)

3D MOL for NP0084113 (Ilexsaponin A1)

3D SDF for NP0084113 (Ilexsaponin A1)

3D-SDF for NP0084113 (Ilexsaponin A1)

PDB for NP0084113 (Ilexsaponin A1)

3D PDB for NP0084113 (Ilexsaponin A1)

SMILES for NP0084113 (Ilexsaponin A1)

INCHI for NP0084113 (Ilexsaponin A1)

Structure for NP0084113 (Ilexsaponin A1)

3D Structure for NP0084113 (Ilexsaponin A1)