Np mrd loader

Showing NP-Card for urs-12-ene-3beta,6beta,16beta-triol-3-O-beta-galactopyranosyl-(1-2)-beta-+ (NP0025296)

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Record Information
Version2.0
Created at2021-06-19 17:27:23 UTC
Updated at2021-06-29 23:50:10 UTC
NP-MRD IDNP0025296
Secondary Accession NumbersNone
Natural Product Identification
Common Nameurs-12-ene-3beta,6beta,16beta-triol-3-O-beta-galactopyranosyl-(1-2)-beta-+
Provided ByJEOL DatabaseJEOL Logo
Description urs-12-ene-3beta,6beta,16beta-triol-3-O-beta-galactopyranosyl-(1-2)-beta-+ is found in Silphium radula. urs-12-ene-3beta,6beta,16beta-triol-3-O-beta-galactopyranosyl-(1-2)-beta-+ was first documented in 2008 (Calabria, L.M., et al.). Based on a literature review very few articles have been published on (2S,3R,4S,5R,6R)-2-{[(2R,3R,4S,5S,6R)-2-{[(3S,4aR,5R,6aR,6bS,8S,8aS,11R,12S,12aS,14aR,14bR)-5,8-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0025296 (urs-12-ene-3beta,6beta,16beta-triol-3-O-beta-galactopyranosyl-(1-2)-beta-+)


  Mrv1652306192119273D          

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M  END
Download

3D MOL for NP0025296 (urs-12-ene-3beta,6beta,16beta-triol-3-O-beta-galactopyranosyl-(1-2)-beta-+)

     RDKit          3D

125131  0  0  0  0  0  0  0  0999 V2000
    2.4886   -0.1032    5.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1356    0.7308    6.3742 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0025296 (urs-12-ene-3beta,6beta,16beta-triol-3-O-beta-galactopyranosyl-(1-2)-beta-+)


  Mrv1652306192119273D          

125131  0  0  0  0            999 V2000
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   -3.0193   -0.6981   -2.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1017    0.5419   -0.1098 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3572    0.2473    0.7486 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2764    1.3213    0.7772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9618   -0.1760    2.1689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0082    0.7853    2.9382 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8439    2.0217    3.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3622    0.0399    4.2595 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6765   -1.3068    3.8751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4814   -0.3068    5.2869 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9923   -0.5918    6.7137 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1381   -0.7975    7.5456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1206    0.5599    7.2823 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9290    1.8863    7.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7049    0.2822    8.7503 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3163   -0.8310    8.9080 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5811   -0.5353    8.0964 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6065   -1.6436    8.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2307   -0.8984    5.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2629   -0.0632    4.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558    0.8433    6.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8384   -1.3460    6.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6153    1.6657    6.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1016    2.5140    4.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0776    2.2551    2.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2905    3.2434    2.7308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2198    0.3350    1.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6231    3.5663   -0.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3520    3.7880    1.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8742    3.1247    0.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7228    0.7979   -0.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7622    2.5494    0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4389    2.7773   -2.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9401    1.7427   -2.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4408   -0.2768   -2.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7275   -0.0808   -3.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7169    3.0328   -6.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5003    3.3933   -4.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0822    4.1534   -4.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4231    4.3878   -6.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0410    1.7863   -6.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7776    2.0364   -8.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4121    0.5834   -7.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0554   -0.9614   -8.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4465   -0.7906   -5.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8868   -2.9506   -5.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548   -3.5206   -2.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5132   -4.5085   -1.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3315   -3.7189   -3.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4356   -1.7345   -2.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1651   -4.8839   -4.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8426   -6.4969   -3.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2705   -5.7051   -5.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4775   -5.9090   -5.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431   -3.4054   -5.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4482   -2.9345   -7.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2205    1.7487   -1.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4853    1.6617   -3.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0025296

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]5([H])C([H])([H])C([H])=C6[C@]7([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]7(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@@]6(C([H])([H])[H])[C@]5(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@@]4([H])C3(C([H])([H])[H])C([H])([H])[H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H70O13/c1-19-11-13-40(6)26(46)16-41(7)21(28(40)20(19)2)9-10-25-39(5)14-12-27(38(3,4)35(39)22(45)15-42(25,41)8)54-37-34(32(50)30(48)24(18-44)53-37)55-36-33(51)31(49)29(47)23(17-43)52-36/h9,19-20,22-37,43-51H,10-18H2,1-8H3/t19-,20+,22-,23-,24-,25-,26+,27+,28+,29+,30-,31+,32+,33-,34-,35+,36+,37+,39-,40-,41-,42-/m1/s1

> <INCHI_KEY>
CEGUHEWDRBSNJP-CAIWUGSBSA-N

> <FORMULA>
C42H70O13

> <MOLECULAR_WEIGHT>
783.009

> <EXACT_MASS>
782.481642314

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
125

> <JCHEM_AVERAGE_POLARIZABILITY>
86.07697880635817

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5R,6R)-2-{[(2R,3R,4S,5S,6R)-2-{[(3S,4aR,5R,6aR,6bS,8S,8aS,11R,12S,12aS,14aR,14bR)-5,8-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
1.308865655333331

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.698515058178796

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.089168205357392

> <JCHEM_PKA_STRONGEST_BASIC>
-2.845696089192809

> <JCHEM_POLAR_SURFACE_AREA>
218.98999999999998

> <JCHEM_REFRACTIVITY>
199.9154000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5R,6R)-2-{[(2R,3R,4S,5S,6R)-2-{[(3S,4aR,5R,6aR,6bS,8S,8aS,11R,12S,12aS,14aR,14bR)-5,8-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0025296 (urs-12-ene-3beta,6beta,16beta-triol-3-O-beta-galactopyranosyl-(1-2)-beta-+)

     RDKit          3D

125131  0  0  0  0  0  0  0  0999 V2000
    2.4886   -0.1032    5.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279   -0.3791    6.5929 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1356    0.7308    6.3742 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2655    0.9242    4.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3478    1.8929    4.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1041    2.2249    2.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8265    1.2388    2.0019 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1903    1.6721    0.5059 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7977    3.0942    0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1393    1.7051   -0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0493    1.7985   -1.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9418    0.6839   -2.3727 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1335    0.8317   -3.7872 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095    0.4977   -4.5747 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0025296 (urs-12-ene-3beta,6beta,16beta-triol-3-O-beta-galactopyranosyl-(1-2)-beta-+)

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       2.489  -0.103   5.756  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.228  -0.379   6.593  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.136   0.731   6.374  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.266   0.924   4.897  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.348   1.893   4.187  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.104   2.225   2.745  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.827   1.239   2.002  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.190   1.672   0.506  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.798   3.094   0.418  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.139   1.705  -0.315  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.049   1.799  -1.827  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.942   0.684  -2.373  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.133   0.832  -3.787  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.010   0.498  -4.575  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.705   1.681  -4.969  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.029   2.580  -5.811  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.651   3.736  -5.013  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.103   4.789  -5.862  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.081   1.884  -6.688  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.345   2.660  -7.862  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.556   0.503  -7.055  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.450  -0.103  -8.005  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.458  -0.357  -5.788  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.460  -1.436  -6.082  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.113  -2.650  -5.395  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.113  -2.449  -3.985  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.142  -3.648  -3.178  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.468  -3.668  -2.400  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.599  -2.460  -1.646  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.128  -4.938  -3.967  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.033  -6.101  -3.148  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.776  -5.072  -5.201  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.968  -5.790  -4.833  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.150  -3.711  -5.798  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.260  -3.836  -7.222  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.337   0.615  -1.670  0.00  0.00           C+0
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HETATM   39  C   UNK     0      -2.102   0.542  -0.110  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.357   0.247   0.749  0.00  0.00           C+0
HETATM   41  O   UNK     0      -4.276   1.321   0.777  0.00  0.00           O+0
HETATM   42  C   UNK     0      -2.962  -0.176   2.169  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.008   0.785   2.938  0.00  0.00           C+0
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HETATM   45  C   UNK     0      -1.362   0.040   4.260  0.00  0.00           C+0
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HETATM   48  C   UNK     0      -1.992  -0.592   6.714  0.00  0.00           C+0
HETATM   49  O   UNK     0      -3.138  -0.798   7.546  0.00  0.00           O+0
HETATM   50  C   UNK     0      -1.121   0.560   7.282  0.00  0.00           C+0
HETATM   51  C   UNK     0      -1.929   1.886   7.336  0.00  0.00           C+0
HETATM   52  C   UNK     0      -0.705   0.282   8.750  0.00  0.00           C+0
HETATM   53  C   UNK     0       0.316  -0.831   8.908  0.00  0.00           C+0
HETATM   54  C   UNK     0       1.581  -0.535   8.096  0.00  0.00           C+0
HETATM   55  C   UNK     0       2.607  -1.644   8.365  0.00  0.00           C+0
HETATM   56  H   UNK     0       3.231  -0.898   5.869  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.263  -0.063   4.687  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.956   0.843   6.047  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.838  -1.346   6.268  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.615   1.666   6.707  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.102   2.514   4.669  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.078   2.255   2.243  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.291   3.243   2.731  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.220   0.335   1.856  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.623   3.566  -0.551  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.352   3.788   1.132  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.874   3.125   0.570  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.723   0.798  -0.108  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.762   2.549   0.005  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.439   2.777  -2.123  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.940   1.743  -2.297  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.441  -0.277  -2.190  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.728  -0.081  -3.986  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.717   3.033  -6.477  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.500   3.393  -4.413  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.082   4.153  -4.316  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.423   4.388  -6.696  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.041   1.786  -6.165  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.778   2.036  -8.483  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.412   0.583  -7.565  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.055  -0.961  -8.245  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.446  -0.791  -5.582  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.887  -2.951  -5.734  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.655  -3.521  -2.435  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.513  -4.508  -1.702  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.332  -3.719  -3.069  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.436  -1.734  -2.275  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.165  -4.884  -4.323  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.843  -6.497  -3.346  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.271  -5.705  -5.941  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.478  -5.909  -5.659  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.143  -3.405  -5.446  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.448  -2.934  -7.550  0.00  0.00           H+0
HETATM   94  H   UNK     0      -4.221   1.749  -1.627  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.485   1.662  -3.212  0.00  0.00           H+0
HETATM   96  H   UNK     0      -2.815   2.745  -2.020  0.00  0.00           H+0
HETATM   97  H   UNK     0      -3.045  -0.759  -3.250  0.00  0.00           H+0
HETATM   98  H   UNK     0      -4.058  -0.767  -1.817  0.00  0.00           H+0
HETATM   99  H   UNK     0      -2.483  -1.582  -1.792  0.00  0.00           H+0
HETATM  100  H   UNK     0      -1.498  -0.376   0.002  0.00  0.00           H+0
HETATM  101  H   UNK     0      -3.899  -0.601   0.320  0.00  0.00           H+0
HETATM  102  H   UNK     0      -5.028   1.062   1.337  0.00  0.00           H+0
HETATM  103  H   UNK     0      -3.870  -0.342   2.762  0.00  0.00           H+0
HETATM  104  H   UNK     0      -2.493  -1.154   2.048  0.00  0.00           H+0
HETATM  105  H   UNK     0      -3.796   1.728   3.842  0.00  0.00           H+0
HETATM  106  H   UNK     0      -2.316   2.648   4.111  0.00  0.00           H+0
HETATM  107  H   UNK     0      -3.114   2.676   2.564  0.00  0.00           H+0
HETATM  108  H   UNK     0      -0.334  -1.860   4.750  0.00  0.00           H+0
HETATM  109  H   UNK     0      -1.356  -2.003   3.380  0.00  0.00           H+0
HETATM  110  H   UNK     0       0.198  -1.169   3.233  0.00  0.00           H+0
HETATM  111  H   UNK     0      -3.233   0.483   5.358  0.00  0.00           H+0
HETATM  112  H   UNK     0      -3.054  -1.176   4.934  0.00  0.00           H+0
HETATM  113  H   UNK     0      -1.435  -1.534   6.726  0.00  0.00           H+0
HETATM  114  H   UNK     0      -3.630  -1.555   7.187  0.00  0.00           H+0
HETATM  115  H   UNK     0      -2.266   2.221   6.354  0.00  0.00           H+0
HETATM  116  H   UNK     0      -2.816   1.786   7.971  0.00  0.00           H+0
HETATM  117  H   UNK     0      -1.320   2.699   7.751  0.00  0.00           H+0
HETATM  118  H   UNK     0      -0.272   1.194   9.184  0.00  0.00           H+0
HETATM  119  H   UNK     0      -1.584   0.051   9.364  0.00  0.00           H+0
HETATM  120  H   UNK     0      -0.117  -1.793   8.609  0.00  0.00           H+0
HETATM  121  H   UNK     0       0.571  -0.923   9.971  0.00  0.00           H+0
HETATM  122  H   UNK     0       2.013   0.409   8.457  0.00  0.00           H+0
HETATM  123  H   UNK     0       2.735  -1.803   9.441  0.00  0.00           H+0
HETATM  124  H   UNK     0       3.591  -1.384   7.966  0.00  0.00           H+0
HETATM  125  H   UNK     0       2.292  -2.593   7.918  0.00  0.00           H+0
CONECT    1    2   56   57   58                                             
CONECT    2    3   54    1   59                                             
CONECT    3   50    2    4   60                                             
CONECT    4   45    3    5                                                  
CONECT    5    6    4   61                                                  
CONECT    6    5    7   62   63                                             
CONECT    7    8   43    6   64                                             
CONECT    8   39    7   10    9                                             
CONECT    9    8   65   66   67                                             
CONECT   10   11    8   68   69                                             
CONECT   11   12   10   70   71                                             
CONECT   12   11   36   13   72                                             
CONECT   13   12   14                                                       
CONECT   14   23   15   13   73                                             
CONECT   15   16   14                                                       
CONECT   16   19   15   17   74                                             
CONECT   17   18   16   75   76                                             
CONECT   18   17   77                                                       
CONECT   19   21   16   20   78                                             
CONECT   20   19   79                                                       
CONECT   21   23   19   22   80                                             
CONECT   22   21   81                                                       
CONECT   23   14   21   24   82                                             
CONECT   24   23   25                                                       
CONECT   25   34   26   24   83                                             
CONECT   26   27   25                                                       
CONECT   27   30   26   28   84                                             
CONECT   28   29   27   85   86                                             
CONECT   29   28   87                                                       
CONECT   30   32   27   31   88                                             
CONECT   31   30   89                                                       
CONECT   32   34   30   33   90                                             
CONECT   33   32   91                                                       
CONECT   34   25   32   35   92                                             
CONECT   35   34   93                                                       
CONECT   36   12   39   37   38                                             
CONECT   37   36   94   95   96                                             
CONECT   38   36   97   98   99                                             
CONECT   39    8   40   36  100                                             
CONECT   40   39   42   41  101                                             
CONECT   41   40  102                                                       
CONECT   42   40   43  103  104                                             
CONECT   43   42   44    7   45                                             
CONECT   44   43  105  106  107                                             
CONECT   45   46    4   47   43                                             
CONECT   46   45  108  109  110                                             
CONECT   47   45   48  111  112                                             
CONECT   48   47   50   49  113                                             
CONECT   49   48  114                                                       
CONECT   50    3   51   52   48                                             
CONECT   51   50  115  116  117                                             
CONECT   52   50   53  118  119                                             
CONECT   53   52   54  120  121                                             
CONECT   54   53    2   55  122                                             
CONECT   55   54  123  124  125                                             
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    2                                                            
CONECT   60    3                                                            
CONECT   61    5                                                            
CONECT   62    6                                                            
CONECT   63    6                                                            
CONECT   64    7                                                            
CONECT   65    9                                                            
CONECT   66    9                                                            
CONECT   67    9                                                            
CONECT   68   10                                                            
CONECT   69   10                                                            
CONECT   70   11                                                            
CONECT   71   11                                                            
CONECT   72   12                                                            
CONECT   73   14                                                            
CONECT   74   16                                                            
CONECT   75   17                                                            
CONECT   76   17                                                            
CONECT   77   18                                                            
CONECT   78   19                                                            
CONECT   79   20                                                            
CONECT   80   21                                                            
CONECT   81   22                                                            
CONECT   82   23                                                            
CONECT   83   25                                                            
CONECT   84   27                                                            
CONECT   85   28                                                            
CONECT   86   28                                                            
CONECT   87   29                                                            
CONECT   88   30                                                            
CONECT   89   31                                                            
CONECT   90   32                                                            
CONECT   91   33                                                            
CONECT   92   34                                                            
CONECT   93   35                                                            
CONECT   94   37                                                            
CONECT   95   37                                                            
CONECT   96   37                                                            
CONECT   97   38                                                            
CONECT   98   38                                                            
CONECT   99   38                                                            
CONECT  100   39                                                            
CONECT  101   40                                                            
CONECT  102   41                                                            
CONECT  103   42                                                            
CONECT  104   42                                                            
CONECT  105   44                                                            
CONECT  106   44                                                            
CONECT  107   44                                                            
CONECT  108   46                                                            
CONECT  109   46                                                            
CONECT  110   46                                                            
CONECT  111   47                                                            
CONECT  112   47                                                            
CONECT  113   48                                                            
CONECT  114   49                                                            
CONECT  115   51                                                            
CONECT  116   51                                                            
CONECT  117   51                                                            
CONECT  118   52                                                            
CONECT  119   52                                                            
CONECT  120   53                                                            
CONECT  121   53                                                            
CONECT  122   54                                                            
CONECT  123   55                                                            
CONECT  124   55                                                            
CONECT  125   55                                                            
MASTER        0    0    0    0    0    0    0    0  125    0  262    0
END
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3D PDB for NP0025296 (urs-12-ene-3beta,6beta,16beta-triol-3-O-beta-galactopyranosyl-(1-2)-beta-+)

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SMILES for NP0025296 (urs-12-ene-3beta,6beta,16beta-triol-3-O-beta-galactopyranosyl-(1-2)-beta-+)
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]5([H])C([H])([H])C([H])=C6[C@]7([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]7(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@@]6(C([H])([H])[H])[C@]5(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@@]4([H])C3(C([H])([H])[H])C([H])([H])[H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H]
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INCHI for NP0025296 (urs-12-ene-3beta,6beta,16beta-triol-3-O-beta-galactopyranosyl-(1-2)-beta-+)
InChI=1S/C42H70O13/c1-19-11-13-40(6)26(46)16-41(7)21(28(40)20(19)2)9-10-25-39(5)14-12-27(38(3,4)35(39)22(45)15-42(25,41)8)54-37-34(32(50)30(48)24(18-44)53-37)55-36-33(51)31(49)29(47)23(17-43)52-36/h9,19-20,22-37,43-51H,10-18H2,1-8H3/t19-,20+,22-,23-,24-,25-,26+,27+,28+,29+,30-,31+,32+,33-,34-,35+,36+,37+,39-,40-,41-,42-/m1/s1
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SynonymsNot Available
Chemical FormulaC42H70O13
Average Mass783.0090 Da
Monoisotopic Mass782.48164 Da
IUPAC Name(2S,3R,4S,5R,6R)-2-{[(2R,3R,4S,5S,6R)-2-{[(3S,4aR,5R,6aR,6bS,8S,8aS,11R,12S,12aS,14aR,14bR)-5,8-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name(2S,3R,4S,5R,6R)-2-{[(2R,3R,4S,5S,6R)-2-{[(3S,4aR,5R,6aR,6bS,8S,8aS,11R,12S,12aS,14aR,14bR)-5,8-dihydroxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Registry NumberNot Available
SMILES
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]5([H])C([H])([H])C([H])=C6[C@]7([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]7(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@@]6(C([H])([H])[H])[C@]5(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@@]4([H])C3(C([H])([H])[H])C([H])([H])[H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H]
InChI Identifier
InChI=1S/C42H70O13/c1-19-11-13-40(6)26(46)16-41(7)21(28(40)20(19)2)9-10-25-39(5)14-12-27(38(3,4)35(39)22(45)15-42(25,41)8)54-37-34(32(50)30(48)24(18-44)53-37)55-36-33(51)31(49)29(47)23(17-43)52-36/h9,19-20,22-37,43-51H,10-18H2,1-8H3/t19-,20+,22-,23-,24-,25-,26+,27+,28+,29+,30-,31+,32+,33-,34-,35+,36+,37+,39-,40-,41-,42-/m1/s1
InChI KeyCEGUHEWDRBSNJP-CAIWUGSBSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 500 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, C5D5N, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Silphium radulaJEOL database
    • Calabria, L.M., et al, Phytochem. 69, 961 (2008)
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
logP1.91ALOGPS
logP1.31ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)12.09ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area218.99 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity199.92 m³·mol⁻¹ChemAxon
Polarizability86.08 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 Compound24813635  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Calabria, L.M., et al. (2008). Calabria, L.M., et al, Phytochem. 69, 961 (2008). Phytochem..