Np mrd loader

Showing NP-Card for (25R)-26-O-beta-D-glucopyranosyl-furosta-5,20(22)-diene-1beta,3beta,26-tr+ (NP0040298)

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Record Information
Version2.0
Created at2021-06-20 22:29:50 UTC
Updated at2021-06-30 00:14:07 UTC
NP-MRD IDNP0040298
Secondary Accession NumbersNone
Natural Product Identification
Common Name(25R)-26-O-beta-D-glucopyranosyl-furosta-5,20(22)-diene-1beta,3beta,26-tr+
Provided ByJEOL DatabaseJEOL Logo
Description (25R)-26-O-beta-D-glucopyranosyl-furosta-5,20(22)-diene-1beta,3beta,26-tr+ is found in Ruscus ponticus. (25R)-26-O-beta-D-glucopyranosyl-furosta-5,20(22)-diene-1beta,3beta,26-tr+ was first documented in 2011 (Napolitano, A., et al.).
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0040298 ((25R)-26-O-beta-D-glucopyranosyl-furosta-5,20(22)-diene-1beta,3beta,26-tr+)


  Mrv1652306212100293D          

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M  END
Download

3D MOL for NP0040298 ((25R)-26-O-beta-D-glucopyranosyl-furosta-5,20(22)-diene-1beta,3beta,26-tr+)

     RDKit          3D

131138  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for NP0040298 ((25R)-26-O-beta-D-glucopyranosyl-furosta-5,20(22)-diene-1beta,3beta,26-tr+)


  Mrv1652306212100293D          

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   -2.9970    0.9230   -4.7077 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5752    0.4299   -5.9811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8493   -0.1924   -3.6627 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4480   -0.1940   -3.0251 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5102   -0.3972   -4.0976 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4370   -1.4388   -3.8380 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7374   -1.0611   -4.3053 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8021   -0.9205   -5.7210 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4610   -2.2301   -6.4277 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4817   -2.0434   -7.8460 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0731   -2.7215   -5.9969 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9036   -1.8481   -6.5887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0439   -2.7773   -4.4614 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7299   -3.9115   -4.0249 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3430   -4.4196   -2.7460 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8255   -3.5907   -1.6851 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -3.5805   -1.5640 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5989   -2.6134   -0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7926   -4.9924   -1.2933 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2236   -5.0342   -1.2346 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3459   -5.9237   -2.4251 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7386   -7.2724   -2.1084 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8303   -5.8768   -2.6061 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2073   -6.5173   -1.4785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1540    1.1528   -2.2420 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3295    1.5741   -2.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5362    0.9707   -0.7129 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5837    0.0121    0.0368 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9625   -0.1631    1.5050 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0259    1.1708    2.2948 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3965    1.7204    2.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7798    0.9087    3.6402 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4072    1.9472    6.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5998    1.9980    5.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0849    0.4608    5.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1647    4.4617    5.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6898    3.8842    6.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4732    2.6617    6.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0018    2.1099    7.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3289    4.8584    8.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5381    3.0013    9.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8087    4.0711   10.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0638    2.5029   10.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6898    5.2043    9.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9580    5.2422    8.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0945    4.4686    8.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3173    3.4354    8.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1677    0.8067   10.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3678    0.9899    8.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3408    0.6419    9.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9806    2.9583   11.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1481    3.0584   10.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9484    5.5945   10.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6981    5.4584   12.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4397    4.2303   11.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2182    6.5056   11.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9573    0.5190    3.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6356    0.8533    1.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0823    2.5089    1.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865    3.1837    2.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6198    2.7907   -0.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3406    4.3273   -0.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6185    3.1221   -0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2237    3.9797   -2.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2376    2.2108   -4.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7477    3.0658   -4.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0608    1.1663   -4.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6516    0.1165   -5.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0326   -1.1629   -4.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020   -0.0653   -2.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4264   -1.0532   -2.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5666   -1.5375   -2.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1556   -0.0980   -6.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8227   -0.6197   -5.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2117   -2.9863   -6.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6255   -1.6190   -8.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1012   -2.9354   -4.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6958   -3.1791   -2.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6797   -2.4943   -0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1659   -1.6271   -0.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1757   -2.9550    0.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172   -5.3790   -0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4974   -4.5767   -0.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8528   -5.6545   -3.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6930   -7.2088   -1.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5496   -6.4597   -3.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7263   -7.3384   -1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0154    0.7890   -2.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5632    2.4790   -1.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9055    1.8905    1.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3885    2.6850    3.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0134    1.0229    3.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
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 10  9  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0040298

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C2=C(C([H])([H])[H])[C@@]3([H])[C@@]([H])(O2)C([H])([H])[C@]2([H])[C@]4([H])C([H])([H])C([H])=C5C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[C@]6([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[C@]6([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]6([H])O[H])[C@]5(C([H])([H])[H])[C@@]4([H])C([H])([H])C([H])([H])[C@]32C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C44H70O17/c1-18(16-55-40-37(53)36(52)34(50)29(15-45)59-40)6-9-27-19(2)31-28(58-27)14-25-23-8-7-21-12-22(46)13-30(44(21,5)24(23)10-11-43(25,31)4)60-42-39(33(49)26(47)17-56-42)61-41-38(54)35(51)32(48)20(3)57-41/h7,18,20,22-26,28-42,45-54H,6,8-17H2,1-5H3/t18-,20+,22-,23-,24+,25-,26+,28+,29-,30-,31+,32+,33+,34-,35-,36+,37-,38-,39-,40-,41+,42+,43+,44+/m1/s1

> <INCHI_KEY>
IUJLIWQDGYFELW-DQOSQVQRSA-N

> <FORMULA>
C44H70O17

> <MOLECULAR_WEIGHT>
871.027

> <EXACT_MASS>
870.461300794

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
93.24312066932949

> <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,2R,4S,8S,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-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-6,18-dien-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.01

> <JCHEM_LOGP>
-1.094397136666665

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.343462862747739

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.866764527156224

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5268774613247587

> <JCHEM_POLAR_SURFACE_AREA>
266.9099999999999

> <JCHEM_REFRACTIVITY>
214.65250000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-[(2R)-4-[(1S,2R,4S,8S,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-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-6,18-dien-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0040298 ((25R)-26-O-beta-D-glucopyranosyl-furosta-5,20(22)-diene-1beta,3beta,26-tr+)

     RDKit          3D

131138  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

PDB for NP0040298 ((25R)-26-O-beta-D-glucopyranosyl-furosta-5,20(22)-diene-1beta,3beta,26-tr+)

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.282   1.531   5.694  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.492   1.740   4.849  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.520   2.557   5.085  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.678   3.565   6.181  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.500   3.002   7.343  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.745   4.021   8.476  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.584   3.358   9.575  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.447   4.596   9.069  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.585   3.530   9.457  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.214   3.907   9.603  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.524   2.677   9.634  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.934   2.850   9.765  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.580   1.459   9.705  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.992   1.543   9.879  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.272   3.569  11.080  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.671   3.853  11.213  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.529   4.901  11.128  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.735   5.538  12.401  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.030   4.729  10.890  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.546   6.045  10.813  0.00  0.00           O+0
HETATM   21  O   UNK     0      -3.567   2.465   4.179  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.247   1.317   3.367  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.342   1.717   1.898  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.923   2.191   1.550  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.614   2.328   0.038  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.590   3.304  -0.641  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.612   3.229  -2.133  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.999   2.280  -2.859  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.207   2.193  -4.354  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.997   0.923  -4.708  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.575   0.430  -5.981  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.849  -0.192  -3.663  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.448  -0.194  -3.025  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.510  -0.397  -4.098  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.437  -1.439  -3.838  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.737  -1.061  -4.305  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.802  -0.921  -5.721  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.461  -2.230  -6.428  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.482  -2.043  -7.846  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.073  -2.721  -5.997  0.00  0.00           C+0
HETATM   41  O   UNK     0      -0.904  -1.848  -6.589  0.00  0.00           O+0
HETATM   42  C   UNK     0      -0.044  -2.777  -4.461  0.00  0.00           C+0
HETATM   43  O   UNK     0       0.730  -3.912  -4.025  0.00  0.00           O+0
HETATM   44  C   UNK     0       0.343  -4.420  -2.746  0.00  0.00           C+0
HETATM   45  O   UNK     0       0.826  -3.591  -1.685  0.00  0.00           O+0
HETATM   46  C   UNK     0       2.254  -3.580  -1.564  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.599  -2.613  -0.436  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.793  -4.992  -1.293  0.00  0.00           C+0
HETATM   49  O   UNK     0       4.224  -5.034  -1.235  0.00  0.00           O+0
HETATM   50  C   UNK     0       2.346  -5.924  -2.425  0.00  0.00           C+0
HETATM   51  O   UNK     0       2.739  -7.272  -2.108  0.00  0.00           O+0
HETATM   52  C   UNK     0       0.830  -5.877  -2.606  0.00  0.00           C+0
HETATM   53  O   UNK     0       0.207  -6.517  -1.478  0.00  0.00           O+0
HETATM   54  C   UNK     0      -1.154   1.153  -2.242  0.00  0.00           C+0
HETATM   55  C   UNK     0       0.330   1.574  -2.400  0.00  0.00           C+0
HETATM   56  C   UNK     0      -1.536   0.971  -0.713  0.00  0.00           C+0
HETATM   57  C   UNK     0      -0.584   0.012   0.037  0.00  0.00           C+0
HETATM   58  C   UNK     0      -0.963  -0.163   1.505  0.00  0.00           C+0
HETATM   59  C   UNK     0      -1.026   1.171   2.295  0.00  0.00           C+0
HETATM   60  C   UNK     0       0.397   1.720   2.484  0.00  0.00           C+0
HETATM   61  C   UNK     0      -1.780   0.909   3.640  0.00  0.00           C+0
HETATM   62  H   UNK     0      -0.407   1.947   6.699  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.600   1.998   5.251  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.085   0.461   5.815  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.165   4.462   5.778  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.690   3.884   6.527  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.473   2.662   6.963  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.002   2.110   7.745  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.329   4.858   8.073  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.538   3.001   9.172  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.809   4.071  10.375  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.064   2.503  10.018  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.690   5.204   9.947  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.958   5.242   8.332  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.095   4.469   8.712  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.317   3.435   8.919  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.168   0.807  10.483  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.368   0.990   8.738  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.341   0.642   9.740  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.981   2.958  11.944  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.148   3.058  10.885  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.948   5.595  10.387  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.698   5.458  12.565  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.440   4.230  11.746  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.218   6.506  11.613  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.957   0.519   3.613  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.636   0.853   1.293  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.082   2.509   1.748  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.787   3.184   2.004  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.620   2.791  -0.024  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.341   4.327  -0.337  0.00  0.00           H+0
HETATM   92  H   UNK     0      -3.619   3.122  -0.312  0.00  0.00           H+0
HETATM   93  H   UNK     0      -3.224   3.980  -2.631  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.238   2.211  -4.866  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.748   3.066  -4.740  0.00  0.00           H+0
HETATM   96  H   UNK     0      -4.061   1.166  -4.809  0.00  0.00           H+0
HETATM   97  H   UNK     0      -1.652   0.117  -5.877  0.00  0.00           H+0
HETATM   98  H   UNK     0      -3.033  -1.163  -4.140  0.00  0.00           H+0
HETATM   99  H   UNK     0      -3.602  -0.065  -2.875  0.00  0.00           H+0
HETATM  100  H   UNK     0      -1.426  -1.053  -2.347  0.00  0.00           H+0
HETATM  101  H   UNK     0       0.567  -1.538  -2.761  0.00  0.00           H+0
HETATM  102  H   UNK     0       1.156  -0.098  -6.051  0.00  0.00           H+0
HETATM  103  H   UNK     0       2.823  -0.620  -5.983  0.00  0.00           H+0
HETATM  104  H   UNK     0       2.212  -2.986  -6.171  0.00  0.00           H+0
HETATM  105  H   UNK     0       0.626  -1.619  -8.061  0.00  0.00           H+0
HETATM  106  H   UNK     0      -0.095  -3.714  -6.432  0.00  0.00           H+0
HETATM  107  H   UNK     0      -1.789  -2.225  -6.431  0.00  0.00           H+0
HETATM  108  H   UNK     0      -1.101  -2.935  -4.214  0.00  0.00           H+0
HETATM  109  H   UNK     0      -0.751  -4.426  -2.667  0.00  0.00           H+0
HETATM  110  H   UNK     0       2.696  -3.179  -2.485  0.00  0.00           H+0
HETATM  111  H   UNK     0       3.680  -2.494  -0.318  0.00  0.00           H+0
HETATM  112  H   UNK     0       2.166  -1.627  -0.635  0.00  0.00           H+0
HETATM  113  H   UNK     0       2.176  -2.955   0.515  0.00  0.00           H+0
HETATM  114  H   UNK     0       2.417  -5.379  -0.337  0.00  0.00           H+0
HETATM  115  H   UNK     0       4.497  -4.577  -0.420  0.00  0.00           H+0
HETATM  116  H   UNK     0       2.853  -5.654  -3.360  0.00  0.00           H+0
HETATM  117  H   UNK     0       3.693  -7.209  -1.900  0.00  0.00           H+0
HETATM  118  H   UNK     0       0.550  -6.460  -3.491  0.00  0.00           H+0
HETATM  119  H   UNK     0       0.726  -7.338  -1.347  0.00  0.00           H+0
HETATM  120  H   UNK     0       1.015   0.789  -2.069  0.00  0.00           H+0
HETATM  121  H   UNK     0       0.563   2.479  -1.830  0.00  0.00           H+0
HETATM  122  H   UNK     0       0.584   1.796  -3.443  0.00  0.00           H+0
HETATM  123  H   UNK     0      -2.539   0.520  -0.683  0.00  0.00           H+0
HETATM  124  H   UNK     0       0.448   0.370  -0.017  0.00  0.00           H+0
HETATM  125  H   UNK     0      -0.586  -0.978  -0.429  0.00  0.00           H+0
HETATM  126  H   UNK     0      -0.239  -0.838   1.981  0.00  0.00           H+0
HETATM  127  H   UNK     0      -1.927  -0.685   1.549  0.00  0.00           H+0
HETATM  128  H   UNK     0       0.906   1.891   1.530  0.00  0.00           H+0
HETATM  129  H   UNK     0       0.389   2.685   3.002  0.00  0.00           H+0
HETATM  130  H   UNK     0       1.013   1.023   3.060  0.00  0.00           H+0
HETATM  131  H   UNK     0      -1.731  -0.154   3.911  0.00  0.00           H+0
CONECT    1    2   62   63   64                                             
CONECT    2    3   61    1                                                  
CONECT    3   21    2    4                                                  
CONECT    4    3    5   65   66                                             
CONECT    5    4    6   67   68                                             
CONECT    6    5    8    7   69                                             
CONECT    7    6   70   71   72                                             
CONECT    8    6    9   73   74                                             
CONECT    9    8   10                                                       
CONECT   10   11   19    9   75                                             
CONECT   11   12   10                                                       
CONECT   12   11   15   13   76                                             
CONECT   13   14   12   77   78                                             
CONECT   14   13   79                                                       
CONECT   15   16   17   12   80                                             
CONECT   16   15   81                                                       
CONECT   17   18   19   15   82                                             
CONECT   18   17   83                                                       
CONECT   19   20   10   17   84                                             
CONECT   20   19   85                                                       
CONECT   21   22    3                                                       
CONECT   22   61   21   23   86                                             
CONECT   23   24   22   87   88                                             
CONECT   24   59   23   25   89                                             
CONECT   25   56   26   24   90                                             
CONECT   26   27   25   91   92                                             
CONECT   27   28   26   93                                                  
CONECT   28   29   54   27                                                  
CONECT   29   30   28   94   95                                             
CONECT   30   32   31   29   96                                             
CONECT   31   30   97                                                       
CONECT   32   30   33   98   99                                             
CONECT   33   34   32   54  100                                             
CONECT   34   33   35                                                       
CONECT   35   42   36   34  101                                             
CONECT   36   37   35                                                       
CONECT   37   38   36  102  103                                             
CONECT   38   40   37   39  104                                             
CONECT   39   38  105                                                       
CONECT   40   42   38   41  106                                             
CONECT   41   40  107                                                       
CONECT   42   35   40   43  108                                             
CONECT   43   44   42                                                       
CONECT   44   45   52   43  109                                             
CONECT   45   46   44                                                       
CONECT   46   48   45   47  110                                             
CONECT   47   46  111  112  113                                             
CONECT   48   50   46   49  114                                             
CONECT   49   48  115                                                       
CONECT   50   52   48   51  116                                             
CONECT   51   50  117                                                       
CONECT   52   50   44   53  118                                             
CONECT   53   52  119                                                       
CONECT   54   55   56   33   28                                             
CONECT   55   54  120  121  122                                             
CONECT   56   25   57   54  123                                             
CONECT   57   56   58  124  125                                             
CONECT   58   59   57  126  127                                             
CONECT   59   58   24   61   60                                             
CONECT   60   59  128  129  130                                             
CONECT   61   22    2   59  131                                             
CONECT   62    1                                                            
CONECT   63    1                                                            
CONECT   64    1                                                            
CONECT   65    4                                                            
CONECT   66    4                                                            
CONECT   67    5                                                            
CONECT   68    5                                                            
CONECT   69    6                                                            
CONECT   70    7                                                            
CONECT   71    7                                                            
CONECT   72    7                                                            
CONECT   73    8                                                            
CONECT   74    8                                                            
CONECT   75   10                                                            
CONECT   76   12                                                            
CONECT   77   13                                                            
CONECT   78   13                                                            
CONECT   79   14                                                            
CONECT   80   15                                                            
CONECT   81   16                                                            
CONECT   82   17                                                            
CONECT   83   18                                                            
CONECT   84   19                                                            
CONECT   85   20                                                            
CONECT   86   22                                                            
CONECT   87   23                                                            
CONECT   88   23                                                            
CONECT   89   24                                                            
CONECT   90   25                                                            
CONECT   91   26                                                            
CONECT   92   26                                                            
CONECT   93   27                                                            
CONECT   94   29                                                            
CONECT   95   29                                                            
CONECT   96   30                                                            
CONECT   97   31                                                            
CONECT   98   32                                                            
CONECT   99   32                                                            
CONECT  100   33                                                            
CONECT  101   35                                                            
CONECT  102   37                                                            
CONECT  103   37                                                            
CONECT  104   38                                                            
CONECT  105   39                                                            
CONECT  106   40                                                            
CONECT  107   41                                                            
CONECT  108   42                                                            
CONECT  109   44                                                            
CONECT  110   46                                                            
CONECT  111   47                                                            
CONECT  112   47                                                            
CONECT  113   47                                                            
CONECT  114   48                                                            
CONECT  115   49                                                            
CONECT  116   50                                                            
CONECT  117   51                                                            
CONECT  118   52                                                            
CONECT  119   53                                                            
CONECT  120   55                                                            
CONECT  121   55                                                            
CONECT  122   55                                                            
CONECT  123   56                                                            
CONECT  124   57                                                            
CONECT  125   57                                                            
CONECT  126   58                                                            
CONECT  127   58                                                            
CONECT  128   60                                                            
CONECT  129   60                                                            
CONECT  130   60                                                            
CONECT  131   61                                                            
MASTER        0    0    0    0    0    0    0    0  131    0  276    0
END
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3D PDB for NP0040298 ((25R)-26-O-beta-D-glucopyranosyl-furosta-5,20(22)-diene-1beta,3beta,26-tr+)

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SMILES for NP0040298 ((25R)-26-O-beta-D-glucopyranosyl-furosta-5,20(22)-diene-1beta,3beta,26-tr+)
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C2=C(C([H])([H])[H])[C@@]3([H])[C@@]([H])(O2)C([H])([H])[C@]2([H])[C@]4([H])C([H])([H])C([H])=C5C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[C@]6([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[C@]6([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]6([H])O[H])[C@]5(C([H])([H])[H])[C@@]4([H])C([H])([H])C([H])([H])[C@]32C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
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INCHI for NP0040298 ((25R)-26-O-beta-D-glucopyranosyl-furosta-5,20(22)-diene-1beta,3beta,26-tr+)
InChI=1S/C44H70O17/c1-18(16-55-40-37(53)36(52)34(50)29(15-45)59-40)6-9-27-19(2)31-28(58-27)14-25-23-8-7-21-12-22(46)13-30(44(21,5)24(23)10-11-43(25,31)4)60-42-39(33(49)26(47)17-56-42)61-41-38(54)35(51)32(48)20(3)57-41/h7,18,20,22-26,28-42,45-54H,6,8-17H2,1-5H3/t18-,20+,22-,23-,24+,25-,26+,28+,29-,30-,31+,32+,33+,34-,35-,36+,37-,38-,39-,40-,41+,42+,43+,44+/m1/s1
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SynonymsNot Available
Chemical FormulaC44H70O17
Average Mass871.0270 Da
Monoisotopic Mass870.46130 Da
IUPAC Name(2R,3R,4S,5S,6R)-2-[(2R)-4-[(1S,2R,4S,8S,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-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-6,18-dien-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name(2R,3R,4S,5S,6R)-2-[(2R)-4-[(1S,2R,4S,8S,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-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-6,18-dien-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Registry NumberNot Available
SMILES
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C2=C(C([H])([H])[H])[C@@]3([H])[C@@]([H])(O2)C([H])([H])[C@]2([H])[C@]4([H])C([H])([H])C([H])=C5C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[C@]6([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[C@]6([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]6([H])O[H])[C@]5(C([H])([H])[H])[C@@]4([H])C([H])([H])C([H])([H])[C@]32C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
InChI Identifier
InChI=1S/C44H70O17/c1-18(16-55-40-37(53)36(52)34(50)29(15-45)59-40)6-9-27-19(2)31-28(58-27)14-25-23-8-7-21-12-22(46)13-30(44(21,5)24(23)10-11-43(25,31)4)60-42-39(33(49)26(47)17-56-42)61-41-38(54)35(51)32(48)20(3)57-41/h7,18,20,22-26,28-42,45-54H,6,8-17H2,1-5H3/t18-,20+,22-,23-,24+,25-,26+,28+,29-,30-,31+,32+,33+,34-,35-,36+,37-,38-,39-,40-,41+,42+,43+,44+/m1/s1
InChI KeyIUJLIWQDGYFELW-DQOSQVQRSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 600 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Ruscus ponticusJEOL database
    • Napolitano, A., et al, Phytochem. 72, 651 (2011)
Chemical Taxonomy
ClassificationNot classified
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
logP0.01ALOGPS
logP-1.1ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)11.87ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area266.91 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity214.65 m³·mol⁻¹ChemAxon
Polarizability93.24 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General References
  1. Napolitano, A., et al. (2011). Napolitano, A., et al, Phytochem. 72, 651 (2011). Phytochem..