Np mrd loader

Showing NP-Card for Saponin E (NP0337259)

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Record Information
Version2.0
Created at2024-09-11 10:03:33 UTC
Updated at2024-09-11 10:03:33 UTC
NP-MRD IDNP0337259
Secondary Accession NumbersNone
Natural Product Identification
Common NameSaponin E
DescriptionSaponin E belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. Saponin E was first documented in 2011 (PMID: 21830893). Based on a literature review a small amount of articles have been published on Saponin E (PMID: 33243063) (PMID: 33031902).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0337259 (Saponin E)


  Mrv2104 05262312352D          

 56 62  0  0  0  0            999 V2000
   -0.1836    2.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8748    1.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1174    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3501   -1.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4009   -1.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8024    1.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3588    0.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099    0.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2749    1.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0387    1.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3741   -1.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3300    0.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5662    0.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103   -0.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1770    2.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2354    1.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9425    0.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0371   -0.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7605   -0.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6227    1.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3536    2.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9833    2.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6229    1.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2733    0.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0261   -0.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1505    0.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4418   -0.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4787   -0.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2418    3.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1615    0.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4780    3.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8261    3.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7458    0.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    1.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8591    1.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9379    2.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8576   -0.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7899   -0.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9143    0.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4985    0.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0417    1.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7347    0.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1490   -1.1153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5376    2.9569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6541   -0.1093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8938    3.9827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8135    1.3368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3662    4.6064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0623    3.5953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9820    0.9495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9842   -0.7355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7017    2.1542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6214   -0.4916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2056   -0.6853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2859    1.9605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3536    2.1496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20 15  2  0  0  0  0
 21  3  1  0  0  0  0
 22 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23  9  1  0  0  0  0
 24 18  1  0  0  0  0
 25 11  1  0  0  0  0
 26 10  1  0  0  0  0
 27 12  1  0  0  0  0
 28 17  1  0  0  0  0
 29 21  1  0  0  0  0
 30 24  1  0  0  0  0
 31 29  1  0  0  0  0
 32 31  1  0  0  0  0
 34 30  1  0  0  0  0
 34 33  1  0  0  0  0
 35 23  1  0  0  0  0
 36 32  1  0  0  0  0
 37 33  1  0  0  0  0
 38  4  1  0  0  0  0
 38  5  1  0  0  0  0
 38 25  1  0  0  0  0
 38 27  1  0  0  0  0
 39  6  1  0  0  0  0
 39 13  1  0  0  0  0
 39 25  1  0  0  0  0
 39 26  1  0  0  0  0
 40  7  1  0  0  0  0
 40 14  1  0  0  0  0
 40 26  1  0  0  0  0
 41  8  1  0  0  0  0
 41 16  1  0  0  0  0
 41 35  1  0  0  0  0
 42 17  1  0  0  0  0
 42 19  1  0  0  0  0
 42 23  1  0  0  0  0
 42 40  1  0  0  0  0
 43 18  1  0  0  0  0
 44 22  1  0  0  0  0
 45 28  2  0  0  0  0
 46 29  1  0  0  0  0
 47 30  1  0  0  0  0
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 49 32  1  0  0  0  0
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 51 19  1  0  0  0  0
 51 28  1  0  0  0  0
 52 21  1  0  0  0  0
 52 36  1  0  0  0  0
 53 24  1  0  0  0  0
 53 37  1  0  0  0  0
 54 27  1  0  0  0  0
 54 37  1  0  0  0  0
 55 34  1  0  0  0  0
 55 36  1  0  0  0  0
 56 35  1  0  0  0  0
 56 41  1  0  0  0  0
M  END
Download

3D MOL for NP0337259 (Saponin E)

Download
3D SDF for NP0337259 (Saponin E)

  Mrv2104 05262312352D          

 56 62  0  0  0  0            999 V2000
   -0.1836    2.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8748    1.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1174    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3501   -1.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4009   -1.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8024    1.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3588    0.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099    0.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2749    1.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0387    1.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3741   -1.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3300    0.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5662    0.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103   -0.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1770    2.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2354    1.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9425    0.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0371   -0.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7605   -0.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6227    1.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3536    2.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9833    2.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6229    1.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2733    0.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0261   -0.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1505    0.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4418   -0.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4787   -0.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2418    3.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1615    0.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4780    3.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8261    3.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7458    0.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    1.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8591    1.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9379    2.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8576   -0.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7899   -0.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9143    0.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4985    0.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0417    1.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7347    0.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1490   -1.1153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5376    2.9569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6541   -0.1093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8938    3.9827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8135    1.3368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3662    4.6064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0623    3.5953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9820    0.9495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9842   -0.7355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7017    2.1542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6214   -0.4916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2056   -0.6853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2859    1.9605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3536    2.1496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 20  1  1  0  0  0  0
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 21  3  1  0  0  0  0
 22 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23  9  1  0  0  0  0
 24 18  1  0  0  0  0
 25 11  1  0  0  0  0
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 27 12  1  0  0  0  0
 28 17  1  0  0  0  0
 29 21  1  0  0  0  0
 30 24  1  0  0  0  0
 31 29  1  0  0  0  0
 32 31  1  0  0  0  0
 34 30  1  0  0  0  0
 34 33  1  0  0  0  0
 35 23  1  0  0  0  0
 36 32  1  0  0  0  0
 37 33  1  0  0  0  0
 38  4  1  0  0  0  0
 38  5  1  0  0  0  0
 38 25  1  0  0  0  0
 38 27  1  0  0  0  0
 39  6  1  0  0  0  0
 39 13  1  0  0  0  0
 39 25  1  0  0  0  0
 39 26  1  0  0  0  0
 40  7  1  0  0  0  0
 40 14  1  0  0  0  0
 40 26  1  0  0  0  0
 41  8  1  0  0  0  0
 41 16  1  0  0  0  0
 41 35  1  0  0  0  0
 42 17  1  0  0  0  0
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 42 40  1  0  0  0  0
 43 18  1  0  0  0  0
 44 22  1  0  0  0  0
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 46 29  1  0  0  0  0
 47 30  1  0  0  0  0
 48 31  1  0  0  0  0
 49 32  1  0  0  0  0
 50 33  1  0  0  0  0
 51 19  1  0  0  0  0
 51 28  1  0  0  0  0
 52 21  1  0  0  0  0
 52 36  1  0  0  0  0
 53 24  1  0  0  0  0
 53 37  1  0  0  0  0
 54 27  1  0  0  0  0
 54 37  1  0  0  0  0
 55 34  1  0  0  0  0
 55 36  1  0  0  0  0
 56 35  1  0  0  0  0
 56 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337259

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2C(O)C(CO)OC(OC3CCC4(C)C(CCC5(C)C4CCC(C4OC4(C)CC(O)C=C(C)C)C54COC(=O)C4)C3(C)C)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C42H68O14/c1-20(2)15-22(44)16-41(8)35(56-41)23-9-10-26-39(6)13-12-27(38(4,5)25(39)11-14-40(26,7)42(23)17-28(45)51-19-42)54-37-33(50)34(30(47)24(18-43)53-37)55-36-32(49)31(48)29(46)21(3)52-36/h15,21-27,29-37,43-44,46-50H,9-14,16-19H2,1-8H3

> <INCHI_KEY>
BHPKMBDCWXHRQT-UHFFFAOYNA-N

> <FORMULA>
C42H68O14

> <MOLECULAR_WEIGHT>
796.992

> <EXACT_MASS>
796.46090687

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
87.18388049911849

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7'-{[3,5-dihydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2'-[3-(2-hydroxy-4-methylpent-3-en-1-yl)-3-methyloxiran-2-yl]-4'b,8',8',10'a-tetramethyl-dodecahydro-2'H-spiro[oxolane-3,1'-phenanthren]-5-one

> <JCHEM_LOGP>
1.8138698439999994

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.468897629308417

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.94676150939093

> <JCHEM_PKA_STRONGEST_BASIC>
-2.888062778175141

> <JCHEM_POLAR_SURFACE_AREA>
217.35999999999996

> <JCHEM_REFRACTIVITY>
200.05210000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
7'-{[3,5-dihydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2'-[3-(2-hydroxy-4-methylpent-3-en-1-yl)-3-methyloxiran-2-yl]-4'b,8',8',10'a-tetramethyl-decahydrospiro[oxolane-3,1'-phenanthren]-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0337259 (Saponin E)
Download
PDB for NP0337259 (Saponin E)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -0.343   3.890   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.633   2.098   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      24.486   4.383   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.720  -2.944   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.682  -2.675   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.698   1.993   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.003   1.747   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.618   1.048   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.846   3.157   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.272   2.575   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.898  -2.002   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.549   0.829   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.124   1.411   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.473  -1.420   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.197   4.705   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.173   2.913   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.359   1.118   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.469  -0.556   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.886  -0.852   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.162   3.564   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      23.060   4.965   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.702   4.379   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.629   2.213   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      21.043   0.026   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.115  -1.059   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.481   1.049   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.758  -0.697   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.494  -0.156   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      22.851   6.491   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      20.835   1.552   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      21.426   7.073   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      20.209   6.129   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.192   1.190   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      19.409   2.134   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.204   2.796   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      20.417   4.603   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      18.401  -0.336   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.541  -1.641   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.907   0.467   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.264   0.106   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.678   2.587   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.838   0.688   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      22.678  -2.082   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       4.737   5.520   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       4.954  -0.204   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      24.068   7.434   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      22.052   2.495   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      21.217   8.599   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      18.783   6.711   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      16.766   1.772   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       7.437  -1.373   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      21.843   4.021   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      19.827  -0.918   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      17.184  -1.279   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      19.200   3.660   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       6.260   4.013   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   20                                                            
CONECT    3   21                                                            
CONECT    4   38                                                            
CONECT    5   38                                                            
CONECT    6   39                                                            
CONECT    7   40                                                            
CONECT    8   41                                                            
CONECT    9   10   23                                                       
CONECT   10    9   26                                                       
CONECT   11   14   25                                                       
CONECT   12   13   27                                                       
CONECT   13   12   39                                                       
CONECT   14   11   40                                                       
CONECT   15   20   22                                                       
CONECT   16   22   41                                                       
CONECT   17   28   42                                                       
CONECT   18   24   43                                                       
CONECT   19   42   51                                                       
CONECT   20    1    2   15                                                  
CONECT   21    3   29   52                                                  
CONECT   22   15   16   44                                                  
CONECT   23    9   35   42                                                  
CONECT   24   18   30   53                                                  
CONECT   25   11   38   39                                                  
CONECT   26   10   39   40                                                  
CONECT   27   12   38   54                                                  
CONECT   28   17   45   51                                                  
CONECT   29   21   31   46                                                  
CONECT   30   24   34   47                                                  
CONECT   31   29   32   48                                                  
CONECT   32   31   36   49                                                  
CONECT   33   34   37   50                                                  
CONECT   34   30   33   55                                                  
CONECT   35   23   41   56                                                  
CONECT   36   32   52   55                                                  
CONECT   37   33   53   54                                                  
CONECT   38    4    5   25   27                                             
CONECT   39    6   13   25   26                                             
CONECT   40    7   14   26   42                                             
CONECT   41    8   16   35   56                                             
CONECT   42   17   19   23   40                                             
CONECT   43   18                                                            
CONECT   44   22                                                            
CONECT   45   28                                                            
CONECT   46   29                                                            
CONECT   47   30                                                            
CONECT   48   31                                                            
CONECT   49   32                                                            
CONECT   50   33                                                            
CONECT   51   19   28                                                       
CONECT   52   21   36                                                       
CONECT   53   24   37                                                       
CONECT   54   27   37                                                       
CONECT   55   34   36                                                       
CONECT   56   35   41                                                       
MASTER        0    0    0    0    0    0    0    0   56    0  124    0
END

Download
3D PDB for NP0337259 (Saponin E)
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SMILES for NP0337259 (Saponin E)
CC1OC(OC2C(O)C(CO)OC(OC3CCC4(C)C(CCC5(C)C4CCC(C4OC4(C)CC(O)C=C(C)C)C54COC(=O)C4)C3(C)C)C2O)C(O)C(O)C1O
Download
INCHI for NP0337259 (Saponin E)
InChI=1/C42H68O14/c1-20(2)15-22(44)16-41(8)35(56-41)23-9-10-26-39(6)13-12-27(38(4,5)25(39)11-14-40(26,7)42(23)17-28(45)51-19-42)54-37-33(50)34(30(47)24(18-43)53-37)55-36-32(49)31(48)29(46)21(3)52-36/h15,21-27,29-37,43-44,46-50H,9-14,16-19H2,1-8H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC42H68O14
Average Mass796.9920 Da
Monoisotopic Mass796.46091 Da
IUPAC Name7'-{[3,5-dihydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2'-[3-(2-hydroxy-4-methylpent-3-en-1-yl)-3-methyloxiran-2-yl]-4'b,8',8',10'a-tetramethyl-dodecahydro-2'H-spiro[oxolane-3,1'-phenanthren]-5-one
Traditional Name7'-{[3,5-dihydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-2'-[3-(2-hydroxy-4-methylpent-3-en-1-yl)-3-methyloxiran-2-yl]-4'b,8',8',10'a-tetramethyl-decahydrospiro[oxolane-3,1'-phenanthren]-5-one
CAS Registry NumberNot Available
SMILES
CC1OC(OC2C(O)C(CO)OC(OC3CCC4(C)C(CCC5(C)C4CCC(C4OC4(C)CC(O)C=C(C)C)C54COC(=O)C4)C3(C)C)C2O)C(O)C(O)C1O
InChI Identifier
InChI=1/C42H68O14/c1-20(2)15-22(44)16-41(8)35(56-41)23-9-10-26-39(6)13-12-27(38(4,5)25(39)11-14-40(26,7)42(23)17-28(45)51-19-42)54-37-33(50)34(30(47)24(18-43)53-37)55-36-32(49)31(48)29(46)21(3)52-36/h15,21-27,29-37,43-44,46-50H,9-14,16-19H2,1-8H3
InChI KeyBHPKMBDCWXHRQT-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassTerpene glycosides  
Direct ParentDiterpene glycosides  
Alternative Parents
Substituents
  • Diterpene glycoside
    • 

  • Diterpene lactone
    • 

  • Diterpenoid
    • 

  • Phenanthrene
    • 

  • Disaccharide
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Gamma butyrolactone
    • 

  • Oxane
    • 

  • Tetrahydrofuran
    • 

  • Carboxylic acid ester
    • 

  • Secondary alcohol
    • 

  • Lactone
    • 

  • Polyol
    • 

  • Carboxylic acid derivative
    • 

  • Acetal
    • 

  • Dialkyl ether
    • 

  • Oxacycle
    • 

  • Oxirane
    • 

  • Ether
    • 

  • Organoheterocyclic compound
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Primary alcohol
    • 

  • Carbonyl group
    • 

  • Organic oxygen compound
    • 

  • Alcohol
    • 

  • Organic oxide
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.81ChemAxon
pKa (Strongest Acidic)11.95ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area217.36 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity200.05 m³·mol⁻¹ChemAxon
Polarizability87.18 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Zhu M, Shi W, Chen K, Hu H, Ye X, Jiang Y: Pulsatilla saponin E suppresses viability, migration, invasion and promotes apoptosis of NSCLC cells through negatively regulating Akt/FASN pathway via inhibition of flotillin-2 in lipid raft. J Recept Signal Transduct Res. 2022 Feb;42(1):23-33. doi:  10.1080/10799893.2020.1839764. Epub 2020 Nov 26. [PubMed:33243063  ] 
  2. Peng P, Jia D, Cao L, Lu W, Liu X, Liang C, Pan Z, Fang Z: Akebia saponin E, as a novel PIKfyve inhibitor, induces lysosome-associated cytoplasmic vacuolation to inhibit proliferation of hepatocellular carcinoma cells. J Ethnopharmacol. 2021 Feb 10;266:113446. doi: 10.1016/j.jep.2020.113446. Epub  2020 Oct 5. [PubMed:33031902  ] 
  3. Wen Q, Yuan D, Xie KH, Cai TZ, Fu HZ: Three triterpenoid saponins acylated with monoterpenic acid from Gymnocladus chinensis. J Asian Nat Prod Res. 2011 Sep;13(9):869-78. doi: 10.1080/10286020.2011.589839. [PubMed:21830893  ]