Np mrd loader

Showing NP-Card for pteleopsoside (NP0037635)

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Record Information
Version2.0
Created at2021-06-20 20:30:54 UTC
Updated at2021-06-30 00:09:56 UTC
NP-MRD IDNP0037635
Secondary Accession NumbersNone
Natural Product Identification
Common Namepteleopsoside
Provided ByJEOL DatabaseJEOL Logo
Description pteleopsoside is found in Pteleopsis hylodendron. pteleopsoside was first documented in 2008 (Atta-ur-Rahman, et al.).
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0037635 (pteleopsoside)


  Mrv1652306202122303D          

127133  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0037635 (pteleopsoside)

     RDKit          3D

127133  0  0  0  0  0  0  0  0999 V2000
    1.2677   -5.0811   -6.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2427   -3.6364   -6.9753 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1887   -3.5991   -8.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6108   -3.2835   -7.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7149   -3.1412   -6.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3870   -2.0962   -5.4590 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5461   -0.7168   -6.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0037635 (pteleopsoside)


  Mrv1652306202122303D          

127133  0  0  0  0            999 V2000
    1.2677   -5.0811   -6.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6914   -3.7248    5.6137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1202   -1.9460    5.2120 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2135   -1.6173    6.6113 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2474    1.5930    2.5232 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4668    3.1266    2.5299 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3440    3.6827    3.8358 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1610    1.0245    3.6545 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0833   -0.3962    3.7138 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6210    0.9212    1.1373 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0953    1.0826    0.7090 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4556    0.0514   -0.3623 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5831    0.1103   -1.6458 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0194    1.3781   -2.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9973   -2.3553   -4.8178 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8643   -2.6045   -5.8694 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3032   -3.0842   -5.1818 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9489   -5.1921   -5.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5898   -5.7881   -7.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2747   -5.4014   -6.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8009   -3.9042   -7.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0963   -2.5916   -8.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4642   -4.2752   -8.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9086   -4.0535   -8.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5324   -2.3515   -8.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9028   -4.1181   -6.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6460   -2.8721   -7.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7104    0.6864   -6.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4583   -2.0695   -4.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4469   -3.2401   -3.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9830   -1.3896   -2.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4620   -0.2351   -3.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7504   -2.5957   -1.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5140   -2.6227   -1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7490   -3.4389   -2.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1499   -0.6792   -4.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1975    1.3347   -2.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8529    0.0958   -2.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8110   -0.7774   -0.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0289    3.3175    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6642    3.1747   -0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4208    2.8215   -1.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9133   -0.1862    0.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5026    1.1937   -0.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2850    2.6431    1.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5603    0.7550    2.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3257    0.1333    3.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0621    0.3587    5.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3476    3.7448    5.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4798    4.7879    7.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    3.3171    8.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9506    3.6949    6.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8051    2.0397    7.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5963    3.2617    6.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3966    2.2099    4.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3991    0.2753    6.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1272   -1.3350    1.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4140   -0.9933    2.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4712    3.3784    2.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7548    3.6609    1.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4433    3.4611    4.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8822    1.4079    4.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2079    1.3063    3.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7647   -0.6889    4.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3170    2.0940    0.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6148    1.3948   -3.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1098    1.4496   -2.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7188    2.3067   -1.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0623   -3.3183   -4.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5812   -1.6585   -6.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0037635

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]12C([H])([H])C([H])([H])[C@@]3(C(=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[C@@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])C(C([H])([H])O[H])(C([H])([H])O[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@@]1([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H68O17/c1-37(2)10-12-41(36(54)55)13-11-39(4)19(25(41)32(37)53)6-7-23-38(3)14-20(47)33(42(17-45,18-46)24(38)8-9-40(23,39)5)59-35-31(29(51)27(49)22(16-44)57-35)58-34-30(52)28(50)26(48)21(15-43)56-34/h6,20-35,43-53H,7-18H2,1-5H3,(H,54,55)/t20-,21-,22-,23-,24-,25+,26-,27-,28+,29+,30-,31-,32+,33+,34+,35-,38-,39-,40-,41+/m1/s1

> <INCHI_KEY>
JOKVVRUAXMLZHZ-WGUWWOPLSA-N

> <FORMULA>
C42H68O17

> <MOLECULAR_WEIGHT>
844.989

> <EXACT_MASS>
844.44565073

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_POLARIZABILITY>
89.00626975265507

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4aR,6aS,6bR,8aR,10R,11R,12aR,12bR,14bR)-10-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
0.05

> <JCHEM_LOGP>
-1.73614111533333

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.086850859471683

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.643560775916714

> <JCHEM_PKA_STRONGEST_BASIC>
-3.063468091329387

> <JCHEM_POLAR_SURFACE_AREA>
296.75

> <JCHEM_REFRACTIVITY>
204.80050000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4aR,6aS,6bR,8aR,10R,11R,12aR,12bR,14bR)-10-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0037635 (pteleopsoside)

     RDKit          3D

127133  0  0  0  0  0  0  0  0999 V2000
    1.2677   -5.0811   -6.4249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2427   -3.6364   -6.9753 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1887   -3.5991   -8.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6108   -3.2835   -7.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7149   -3.1412   -6.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3870   -2.0962   -5.4590 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5461   -0.7168   -6.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6012   -0.1222   -6.2765 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4161   -0.1753   -6.5918 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4502   -2.2228   -4.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2273   -1.2147   -3.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8006   -1.2275   -2.5689 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6913   -2.5319   -1.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7239   -1.3314   -3.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5925   -0.6025   -3.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1884    0.3237   -2.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0609    0.2053   -1.2511 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6671    1.2180   -0.0777 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0037635 (pteleopsoside)

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       1.268  -5.081  -6.425  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.243  -3.636  -6.975  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.189  -3.599  -8.105  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.611  -3.284  -7.590  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.715  -3.141  -6.546  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.387  -2.096  -5.459  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.546  -0.717  -6.110  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.601  -0.122  -6.277  0.00  0.00           O+0
HETATM    9  O   UNK     0       2.416  -0.175  -6.592  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.450  -2.223  -4.335  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.227  -1.215  -3.204  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.801  -1.228  -2.569  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.691  -2.532  -1.720  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.724  -1.331  -3.681  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.593  -0.603  -3.624  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.188   0.324  -2.518  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.061   0.205  -1.251  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.667   1.218  -0.078  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.693   2.698  -0.535  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.785   0.900   0.374  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.203   1.558   1.688  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.541   1.115   1.957  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.243   1.214   2.852  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.730   1.934   4.007  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.801   1.166   5.213  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.442   2.008   6.314  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.363   3.102   6.515  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.835   3.931   7.692  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.472   4.426   7.395  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.779   2.587   6.787  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.710   3.665   6.904  0.00  0.00           O+0
HETATM   32  C   UNK     0      -3.231   1.648   5.663  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.524   1.126   6.024  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.194   0.539   5.449  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.574  -0.279   4.324  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.709  -1.666   4.661  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.349  -2.476   3.539  0.00  0.00           O+0
HETATM   38  C   UNK     0      -3.413  -2.924   2.692  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.950  -1.781   1.819  0.00  0.00           C+0
HETATM   40  O   UNK     0      -4.918  -2.273   0.897  0.00  0.00           O+0
HETATM   41  C   UNK     0      -4.532  -3.665   3.468  0.00  0.00           C+0
HETATM   42  O   UNK     0      -4.445  -5.090   3.290  0.00  0.00           O+0
HETATM   43  C   UNK     0      -4.444  -3.410   4.976  0.00  0.00           C+0
HETATM   44  O   UNK     0      -5.691  -3.725   5.614  0.00  0.00           O+0
HETATM   45  C   UNK     0      -4.120  -1.946   5.212  0.00  0.00           C+0
HETATM   46  O   UNK     0      -4.213  -1.617   6.611  0.00  0.00           O+0
HETATM   47  C   UNK     0       1.247   1.593   2.523  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.467   3.127   2.530  0.00  0.00           C+0
HETATM   49  O   UNK     0       1.344   3.683   3.836  0.00  0.00           O+0
HETATM   50  C   UNK     0       2.161   1.024   3.655  0.00  0.00           C+0
HETATM   51  O   UNK     0       2.083  -0.396   3.714  0.00  0.00           O+0
HETATM   52  C   UNK     0       1.621   0.921   1.137  0.00  0.00           C+0
HETATM   53  C   UNK     0       3.095   1.083   0.709  0.00  0.00           C+0
HETATM   54  C   UNK     0       3.456   0.051  -0.362  0.00  0.00           C+0
HETATM   55  C   UNK     0       2.583   0.110  -1.646  0.00  0.00           C+0
HETATM   56  C   UNK     0       3.019   1.378  -2.441  0.00  0.00           C+0
HETATM   57  C   UNK     0       1.997  -2.355  -4.818  0.00  0.00           C+0
HETATM   58  C   UNK     0       0.864  -2.604  -5.869  0.00  0.00           C+0
HETATM   59  O   UNK     0      -0.303  -3.084  -5.182  0.00  0.00           O+0
HETATM   60  H   UNK     0       1.949  -5.192  -5.577  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.590  -5.788  -7.198  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.275  -5.401  -6.090  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.801  -3.904  -7.749  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.096  -2.592  -8.526  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.464  -4.275  -8.923  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.909  -4.053  -8.313  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.532  -2.352  -8.163  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.903  -4.118  -6.084  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.646  -2.872  -7.062  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.710   0.686  -6.955  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.458  -2.070  -4.743  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.447  -3.240  -3.924  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.983  -1.390  -2.428  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.462  -0.235  -3.624  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.750  -2.596  -1.167  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.514  -2.623  -1.004  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.749  -3.439  -2.329  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.150  -0.679  -4.413  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.198   1.335  -2.932  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.853   0.096  -2.264  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.811  -0.777  -0.828  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.029   3.317   0.001  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.664   3.175  -0.393  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.421   2.821  -1.585  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.913  -0.186   0.482  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.503   1.194  -0.404  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.285   2.643   1.585  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.560   0.755   2.865  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.326   0.133   3.030  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.062   0.359   5.189  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.348   3.745   5.625  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.480   4.788   7.906  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.750   3.317   8.595  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.951   3.695   6.959  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.805   2.040   7.738  0.00  0.00           H+0
HETATM   96  H   UNK     0      -4.596   3.262   6.801  0.00  0.00           H+0
HETATM   97  H   UNK     0      -3.397   2.210   4.736  0.00  0.00           H+0
HETATM   98  H   UNK     0      -4.399   0.275   6.496  0.00  0.00           H+0
HETATM   99  H   UNK     0      -2.148  -0.055   6.372  0.00  0.00           H+0
HETATM  100  H   UNK     0      -1.959  -1.913   5.423  0.00  0.00           H+0
HETATM  101  H   UNK     0      -2.955  -3.647   2.004  0.00  0.00           H+0
HETATM  102  H   UNK     0      -3.127  -1.335   1.253  0.00  0.00           H+0
HETATM  103  H   UNK     0      -4.414  -0.993   2.419  0.00  0.00           H+0
HETATM  104  H   UNK     0      -5.139  -1.526   0.311  0.00  0.00           H+0
HETATM  105  H   UNK     0      -5.526  -3.388   3.098  0.00  0.00           H+0
HETATM  106  H   UNK     0      -4.542  -5.258   2.334  0.00  0.00           H+0
HETATM  107  H   UNK     0      -3.695  -4.054   5.452  0.00  0.00           H+0
HETATM  108  H   UNK     0      -5.898  -4.639   5.331  0.00  0.00           H+0
HETATM  109  H   UNK     0      -4.866  -1.313   4.717  0.00  0.00           H+0
HETATM  110  H   UNK     0      -4.978  -2.150   6.928  0.00  0.00           H+0
HETATM  111  H   UNK     0       2.471   3.378   2.176  0.00  0.00           H+0
HETATM  112  H   UNK     0       0.755   3.661   1.904  0.00  0.00           H+0
HETATM  113  H   UNK     0       0.443   3.461   4.148  0.00  0.00           H+0
HETATM  114  H   UNK     0       1.882   1.408   4.640  0.00  0.00           H+0
HETATM  115  H   UNK     0       3.208   1.306   3.505  0.00  0.00           H+0
HETATM  116  H   UNK     0       2.765  -0.689   4.345  0.00  0.00           H+0
HETATM  117  H   UNK     0       1.496  -0.157   1.327  0.00  0.00           H+0
HETATM  118  H   UNK     0       3.770   0.903   1.550  0.00  0.00           H+0
HETATM  119  H   UNK     0       3.317   2.094   0.360  0.00  0.00           H+0
HETATM  120  H   UNK     0       4.517   0.159  -0.617  0.00  0.00           H+0
HETATM  121  H   UNK     0       3.361  -0.924   0.124  0.00  0.00           H+0
HETATM  122  H   UNK     0       2.615   1.395  -3.458  0.00  0.00           H+0
HETATM  123  H   UNK     0       4.110   1.450  -2.519  0.00  0.00           H+0
HETATM  124  H   UNK     0       2.719   2.307  -1.963  0.00  0.00           H+0
HETATM  125  H   UNK     0       2.062  -3.318  -4.294  0.00  0.00           H+0
HETATM  126  H   UNK     0       0.581  -1.659  -6.342  0.00  0.00           H+0
HETATM  127  H   UNK     0      -1.061  -2.979  -5.781  0.00  0.00           H+0
CONECT    1    2   60   61   62                                             
CONECT    2    4   58    1    3                                             
CONECT    3    2   63   64   65                                             
CONECT    4    5    2   66   67                                             
CONECT    5    6    4   68   69                                             
CONECT    6   10   57    5    7                                             
CONECT    7    9    8    6                                                  
CONECT    8    7                                                            
CONECT    9    7   70                                                       
CONECT   10   11    6   71   72                                             
CONECT   11   12   10   73   74                                             
CONECT   12   13   14   11   55                                             
CONECT   13   12   75   76   77                                             
CONECT   14   12   57   15                                                  
CONECT   15   16   14   78                                                  
CONECT   16   15   17   79   80                                             
CONECT   17   18   55   16   81                                             
CONECT   18   17   19   20   52                                             
CONECT   19   18   82   83   84                                             
CONECT   20   21   18   85   86                                             
CONECT   21   23   20   22   87                                             
CONECT   22   21   88                                                       
CONECT   23   21   24   47   89                                             
CONECT   24   23   25                                                       
CONECT   25   24   34   26   90                                             
CONECT   26   25   27                                                       
CONECT   27   26   30   28   91                                             
CONECT   28   29   27   92   93                                             
CONECT   29   28   94                                                       
CONECT   30   32   27   31   95                                             
CONECT   31   30   96                                                       
CONECT   32   30   34   33   97                                             
CONECT   33   32   98                                                       
CONECT   34   35   32   25   99                                             
CONECT   35   34   36                                                       
CONECT   36   45   37   35  100                                             
CONECT   37   36   38                                                       
CONECT   38   37   41   39  101                                             
CONECT   39   40   38  102  103                                             
CONECT   40   39  104                                                       
CONECT   41   38   43   42  105                                             
CONECT   42   41  106                                                       
CONECT   43   45   41   44  107                                             
CONECT   44   43  108                                                       
CONECT   45   43   36   46  109                                             
CONECT   46   45  110                                                       
CONECT   47   48   23   52   50                                             
CONECT   48   47   49  111  112                                             
CONECT   49   48  113                                                       
CONECT   50   47   51  114  115                                             
CONECT   51   50  116                                                       
CONECT   52   47   18   53  117                                             
CONECT   53   52   54  118  119                                             
CONECT   54   53   55  120  121                                             
CONECT   55   56   54   17   12                                             
CONECT   56   55  122  123  124                                             
CONECT   57   14    6   58  125                                             
CONECT   58   57    2   59  126                                             
CONECT   59   58  127                                                       
CONECT   60    1                                                            
CONECT   61    1                                                            
CONECT   62    1                                                            
CONECT   63    3                                                            
CONECT   64    3                                                            
CONECT   65    3                                                            
CONECT   66    4                                                            
CONECT   67    4                                                            
CONECT   68    5                                                            
CONECT   69    5                                                            
CONECT   70    9                                                            
CONECT   71   10                                                            
CONECT   72   10                                                            
CONECT   73   11                                                            
CONECT   74   11                                                            
CONECT   75   13                                                            
CONECT   76   13                                                            
CONECT   77   13                                                            
CONECT   78   15                                                            
CONECT   79   16                                                            
CONECT   80   16                                                            
CONECT   81   17                                                            
CONECT   82   19                                                            
CONECT   83   19                                                            
CONECT   84   19                                                            
CONECT   85   20                                                            
CONECT   86   20                                                            
CONECT   87   21                                                            
CONECT   88   22                                                            
CONECT   89   23                                                            
CONECT   90   25                                                            
CONECT   91   27                                                            
CONECT   92   28                                                            
CONECT   93   28                                                            
CONECT   94   29                                                            
CONECT   95   30                                                            
CONECT   96   31                                                            
CONECT   97   32                                                            
CONECT   98   33                                                            
CONECT   99   34                                                            
CONECT  100   36                                                            
CONECT  101   38                                                            
CONECT  102   39                                                            
CONECT  103   39                                                            
CONECT  104   40                                                            
CONECT  105   41                                                            
CONECT  106   42                                                            
CONECT  107   43                                                            
CONECT  108   44                                                            
CONECT  109   45                                                            
CONECT  110   46                                                            
CONECT  111   48                                                            
CONECT  112   48                                                            
CONECT  113   49                                                            
CONECT  114   50                                                            
CONECT  115   50                                                            
CONECT  116   51                                                            
CONECT  117   52                                                            
CONECT  118   53                                                            
CONECT  119   53                                                            
CONECT  120   54                                                            
CONECT  121   54                                                            
CONECT  122   56                                                            
CONECT  123   56                                                            
CONECT  124   56                                                            
CONECT  125   57                                                            
CONECT  126   58                                                            
CONECT  127   59                                                            
MASTER        0    0    0    0    0    0    0    0  127    0  266    0
END
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3D PDB for NP0037635 (pteleopsoside)

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SMILES for NP0037635 (pteleopsoside)
[H]OC(=O)[C@@]12C([H])([H])C([H])([H])[C@@]3(C(=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[C@@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])C(C([H])([H])O[H])(C([H])([H])O[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@@]1([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])[H]
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INCHI for NP0037635 (pteleopsoside)
InChI=1S/C42H68O17/c1-37(2)10-12-41(36(54)55)13-11-39(4)19(25(41)32(37)53)6-7-23-38(3)14-20(47)33(42(17-45,18-46)24(38)8-9-40(23,39)5)59-35-31(29(51)27(49)22(16-44)57-35)58-34-30(52)28(50)26(48)21(15-43)56-34/h6,20-35,43-53H,7-18H2,1-5H3,(H,54,55)/t20-,21-,22-,23-,24-,25+,26-,27-,28+,29+,30-,31-,32+,33+,34+,35-,38-,39-,40-,41+/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC42H68O17
Average Mass844.9890 Da
Monoisotopic Mass844.44565 Da
IUPAC Name(1S,4aR,6aS,6bR,8aR,10R,11R,12aR,12bR,14bR)-10-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
Traditional Name(1S,4aR,6aS,6bR,8aR,10R,11R,12aR,12bR,14bR)-10-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-1,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid
CAS Registry NumberNot Available
SMILES
[H]OC(=O)[C@@]12C([H])([H])C([H])([H])[C@@]3(C(=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[C@@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[C@]6([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])O[H])C(C([H])([H])O[H])(C([H])([H])O[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]34C([H])([H])[H])[C@@]1([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])[H]
InChI Identifier
InChI=1S/C42H68O17/c1-37(2)10-12-41(36(54)55)13-11-39(4)19(25(41)32(37)53)6-7-23-38(3)14-20(47)33(42(17-45,18-46)24(38)8-9-40(23,39)5)59-35-31(29(51)27(49)22(16-44)57-35)58-34-30(52)28(50)26(48)21(15-43)56-34/h6,20-35,43-53H,7-18H2,1-5H3,(H,54,55)/t20-,21-,22-,23-,24-,25+,26-,27-,28+,29+,30-,31-,32+,33+,34+,35-,38-,39-,40-,41+/m1/s1
InChI KeyJOKVVRUAXMLZHZ-WGUWWOPLSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
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, 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, 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, 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
Terminalia hylodendronJEOL database
    • Atta-ur-Rahman, et al, Phytochem. 69, 2400(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
logP0.05ALOGPS
logP-1.7ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)4.64ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count12ChemAxon
Polar Surface Area296.75 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity204.8 m³·mol⁻¹ChemAxon
Polarizability89.01 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General References
  1. Atta-ur-Rahman, et al. (2008). Atta-ur-Rahman, et al, Phytochem. 69, 2400(2008). Phytochem..