Np mrd loader

Showing NP-Card for 3beta,12beta,23S,25-tetrahydroxy-20S,24S-epoxydammarane 3-O-[beta-D-xylop+ (NP0027190)

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Record Information
Version2.0
Created at2021-06-19 18:52:50 UTC
Updated at2021-06-29 23:53:10 UTC
NP-MRD IDNP0027190
Secondary Accession NumbersNone
Natural Product Identification
Common Name3beta,12beta,23S,25-tetrahydroxy-20S,24S-epoxydammarane 3-O-[beta-D-xylop+
Provided ByJEOL DatabaseJEOL Logo
Description 3beta,12beta,23S,25-tetrahydroxy-20S,24S-epoxydammarane 3-O-[beta-D-xylop+ is found in Gynostemma pentaphyllum. 3beta,12beta,23S,25-tetrahydroxy-20S,24S-epoxydammarane 3-O-[beta-D-xylop+ was first documented in 2004 (Yin, F. , et al.).
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0027190 (3beta,12beta,23S,25-tetrahydroxy-20S,24S-epoxydammarane 3-O-[beta-D-xylop+)


  Mrv1652306192120523D          

125131  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0027190 (3beta,12beta,23S,25-tetrahydroxy-20S,24S-epoxydammarane 3-O-[beta-D-xylop+)

     RDKit          3D

125131  0  0  0  0  0  0  0  0999 V2000
   -6.8701   -5.3825    5.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4885   -5.5128    6.3719 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5877   -5.2802    7.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0749   -6.8799    6.1827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4127   -4.6157    5.7174 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3144   -4.9271    4.3059 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0027190 (3beta,12beta,23S,25-tetrahydroxy-20S,24S-epoxydammarane 3-O-[beta-D-xylop+)


  Mrv1652306192120523D          

125131  0  0  0  0            999 V2000
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    6.7115    6.1474   -5.9908 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7743    5.7838   -4.5995 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9362    6.1483   -5.7085 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6932    1.2252   -1.4925 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5834    2.0067   -0.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6464    0.7475   -2.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9443    0.0557   -0.7387 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8750   -0.9646   -0.0634 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1257   -1.9455    0.8452 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0302   -2.7450    0.1716 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5974   -3.7534   -0.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7827   -2.6278    4.6380 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6202   -3.1083    5.8039 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1845   -2.5357    7.0256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2954   -4.3835    5.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5687   -6.1070    6.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8310   -5.6088    4.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2461   -6.0225    8.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9751   -4.2846    8.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6079   -5.3964    8.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8337   -6.9516    5.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4382   -4.8832    6.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2486   -2.4219    2.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1620   -3.4231    3.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4592   -4.1645    1.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0433   -4.4113    3.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6118   -6.0775    2.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7441   -5.1375    1.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0852   -5.6669    0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1414   -4.4654   -0.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0599   -4.7321    1.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5920   -3.5648    2.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3853   -2.2610    2.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3372   -1.2677    1.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1179   -1.8900   -0.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2583   -0.3276    1.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6521   -2.2689   -1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3247   -0.8234   -3.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3202   -1.8158   -2.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0578    1.2024   -3.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1516    2.7207   -1.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0650    4.7265   -1.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0027190

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])[C@@]([H])(O[H])[C@@]3([H])[C@]([H])(C([H])([H])C([H])([H])[C@@]43C([H])([H])[H])[C@]3(O[C@@]([H])([C@@]([H])(O[H])C3([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C41H70O14/c1-36(2)24-10-14-39(6)25(15-20(43)27-19(9-13-40(27,39)7)41(8)16-21(44)33(55-41)37(3,4)50)38(24,5)12-11-26(36)53-35-32(30(48)29(47)23(17-42)52-35)54-34-31(49)28(46)22(45)18-51-34/h19-35,42-50H,9-18H2,1-8H3/t19-,20+,21-,22+,23+,24-,25-,26-,27+,28-,29+,30-,31+,32+,33-,34-,35-,38-,39+,40+,41-/m0/s1

> <INCHI_KEY>
SPQFQFHZOYIDSH-OUUJJMIMSA-N

> <FORMULA>
C41H70O14

> <MOLECULAR_WEIGHT>
786.997

> <EXACT_MASS>
786.476556934

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
125

> <JCHEM_AVERAGE_POLARIZABILITY>
86.84705815480521

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5R)-2-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-{[(1S,2R,5S,7R,10R,11R,14S,15S,16R)-16-hydroxy-14-[(2S,4S,5S)-4-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
1.33

> <JCHEM_LOGP>
0.49416860433333154

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.72235582506864

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.107970979425978

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810837693956485

> <JCHEM_POLAR_SURFACE_AREA>
228.21999999999994

> <JCHEM_REFRACTIVITY>
196.25540000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5R)-2-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-{[(1S,2R,5S,7R,10R,11R,14S,15S,16R)-16-hydroxy-14-[(2S,4S,5S)-4-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0027190 (3beta,12beta,23S,25-tetrahydroxy-20S,24S-epoxydammarane 3-O-[beta-D-xylop+)

     RDKit          3D

125131  0  0  0  0  0  0  0  0999 V2000
   -6.8701   -5.3825    5.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4885   -5.5128    6.3719 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5877   -5.2802    7.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0749   -6.8799    6.1827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4127   -4.6157    5.7174 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3144   -4.9271    4.3059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0077   -3.7058    3.5672 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2725   -3.4050    2.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7055   -3.9943    2.7752 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7791   -5.0922    1.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6763   -4.7702    0.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8164   -3.6249    1.2769 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2056   -4.2923    2.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8916   -2.8494    2.1104 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7298   -1.8808    1.2767 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6268   -2.5574    0.4048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8576   -0.9528    0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9666   -1.6976   -0.5774 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.3070   -1.4308   -2.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0027190 (3beta,12beta,23S,25-tetrahydroxy-20S,24S-epoxydammarane 3-O-[beta-D-xylop+)

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      -6.870  -5.383   5.724  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.489  -5.513   6.372  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.588  -5.280   7.879  0.00  0.00           C+0
HETATM    4  O   UNK     0      -5.075  -6.880   6.183  0.00  0.00           O+0
HETATM    5  C   UNK     0      -4.413  -4.616   5.717  0.00  0.00           C+0
HETATM    6  O   UNK     0      -4.314  -4.927   4.306  0.00  0.00           O+0
HETATM    7  C   UNK     0      -4.008  -3.706   3.567  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.272  -3.405   2.754  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.705  -3.994   2.775  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.779  -5.092   1.698  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.676  -4.770   0.673  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.816  -3.625   1.277  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.206  -4.292   2.261  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.892  -2.849   2.110  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.730  -1.881   1.277  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.627  -2.557   0.405  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.858  -0.953   0.452  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.967  -1.698  -0.577  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.197  -0.659  -1.545  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.307  -1.431  -2.796  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.157   0.449  -2.082  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.460   1.558  -2.872  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.634   2.234  -2.043  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.279   3.212  -2.865  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.912   4.561  -2.552  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.457   4.775  -2.894  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.883   6.114  -2.632  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.394   6.216  -2.882  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.921   7.467  -2.453  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.106   7.083  -3.530  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.510   8.440  -3.308  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.394   6.947  -3.258  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.079   7.806  -4.192  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.849   5.486  -3.360  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.185   5.399  -2.821  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.097   4.729  -3.692  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.040   3.969  -2.918  0.00  0.00           O+0
HETATM   38  C   UNK     0       6.216   4.705  -2.585  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.026   4.987  -3.859  0.00  0.00           C+0
HETATM   40  O   UNK     0       7.883   3.879  -4.172  0.00  0.00           O+0
HETATM   41  C   UNK     0       6.110   5.225  -5.071  0.00  0.00           C+0
HETATM   42  O   UNK     0       6.712   6.147  -5.991  0.00  0.00           O+0
HETATM   43  C   UNK     0       4.774   5.784  -4.599  0.00  0.00           C+0
HETATM   44  O   UNK     0       3.936   6.148  -5.708  0.00  0.00           O+0
HETATM   45  C   UNK     0       1.693   1.225  -1.492  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.583   2.007  -0.485  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.646   0.748  -2.609  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.944   0.056  -0.739  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.875  -0.965  -0.063  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.126  -1.946   0.845  0.00  0.00           C+0
HETATM   51  C   UNK     0      -0.030  -2.745   0.172  0.00  0.00           C+0
HETATM   52  C   UNK     0       0.597  -3.753  -0.836  0.00  0.00           C+0
HETATM   53  C   UNK     0      -3.783  -2.628   4.638  0.00  0.00           C+0
HETATM   54  C   UNK     0      -4.620  -3.108   5.804  0.00  0.00           C+0
HETATM   55  O   UNK     0      -4.184  -2.536   7.026  0.00  0.00           O+0
HETATM   56  H   UNK     0      -7.295  -4.383   5.855  0.00  0.00           H+0
HETATM   57  H   UNK     0      -7.569  -6.107   6.159  0.00  0.00           H+0
HETATM   58  H   UNK     0      -6.831  -5.609   4.653  0.00  0.00           H+0
HETATM   59  H   UNK     0      -6.246  -6.022   8.345  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.975  -4.285   8.115  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.608  -5.396   8.356  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.834  -6.952   5.237  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.438  -4.883   6.149  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.249  -2.422   2.282  0.00  0.00           H+0
HETATM   65  H   UNK     0      -6.162  -3.423   3.395  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.459  -4.165   1.990  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.043  -4.411   3.549  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.612  -6.077   2.148  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.744  -5.138   1.187  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.085  -5.667   0.454  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.141  -4.465  -0.271  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.060  -4.732   1.740  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.228  -5.116   2.837  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.592  -3.565   2.984  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.385  -2.261   2.887  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.337  -1.268   1.951  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.118  -1.890  -0.105  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.258  -0.328   1.121  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.555  -0.294  -0.072  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.652  -2.269  -1.219  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.325  -0.823  -3.703  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.320  -1.816  -2.683  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.357  -2.266  -3.042  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.946  -0.002  -2.697  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.656   0.965  -1.257  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.211   2.305  -3.159  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.058   1.202  -3.825  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.152   2.721  -1.182  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.065   4.726  -1.477  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.704   6.361  -1.576  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.921   5.423  -2.341  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.627   6.080  -3.944  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.302   8.159  -2.772  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.301   6.861  -4.587  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.192   8.983  -3.728  0.00  0.00           H+0
HETATM   96  H   UNK     0       1.635   7.350  -2.267  0.00  0.00           H+0
HETATM   97  H   UNK     0       2.641   7.251  -4.773  0.00  0.00           H+0
HETATM   98  H   UNK     0       1.831   5.189  -4.417  0.00  0.00           H+0
HETATM   99  H   UNK     0       3.561   3.989  -4.299  0.00  0.00           H+0
HETATM  100  H   UNK     0       5.928   5.634  -2.078  0.00  0.00           H+0
HETATM  101  H   UNK     0       6.799   4.102  -1.882  0.00  0.00           H+0
HETATM  102  H   UNK     0       7.692   5.840  -3.688  0.00  0.00           H+0
HETATM  103  H   UNK     0       7.367   3.062  -4.030  0.00  0.00           H+0
HETATM  104  H   UNK     0       5.948   4.301  -5.641  0.00  0.00           H+0
HETATM  105  H   UNK     0       7.596   5.784  -6.196  0.00  0.00           H+0
HETATM  106  H   UNK     0       4.938   6.718  -4.047  0.00  0.00           H+0
HETATM  107  H   UNK     0       4.556   6.535  -6.365  0.00  0.00           H+0
HETATM  108  H   UNK     0       3.006   2.910  -0.938  0.00  0.00           H+0
HETATM  109  H   UNK     0       3.432   1.408  -0.139  0.00  0.00           H+0
HETATM  110  H   UNK     0       2.008   2.319   0.393  0.00  0.00           H+0
HETATM  111  H   UNK     0       3.272   1.571  -2.973  0.00  0.00           H+0
HETATM  112  H   UNK     0       3.332  -0.027  -2.253  0.00  0.00           H+0
HETATM  113  H   UNK     0       2.120   0.360  -3.481  0.00  0.00           H+0
HETATM  114  H   UNK     0       0.439   0.567   0.095  0.00  0.00           H+0
HETATM  115  H   UNK     0       2.465  -1.514  -0.802  0.00  0.00           H+0
HETATM  116  H   UNK     0       2.604  -0.449   0.570  0.00  0.00           H+0
HETATM  117  H   UNK     0       0.734  -1.387   1.705  0.00  0.00           H+0
HETATM  118  H   UNK     0       1.881  -2.632   1.247  0.00  0.00           H+0
HETATM  119  H   UNK     0       0.999  -4.642  -0.341  0.00  0.00           H+0
HETATM  120  H   UNK     0       1.445  -3.348  -1.386  0.00  0.00           H+0
HETATM  121  H   UNK     0      -0.143  -4.105  -1.562  0.00  0.00           H+0
HETATM  122  H   UNK     0      -2.729  -2.576   4.943  0.00  0.00           H+0
HETATM  123  H   UNK     0      -4.058  -1.620   4.311  0.00  0.00           H+0
HETATM  124  H   UNK     0      -5.666  -2.827   5.650  0.00  0.00           H+0
HETATM  125  H   UNK     0      -3.256  -2.787   7.174  0.00  0.00           H+0
CONECT    1    2   56   57   58                                             
CONECT    2    5    1    3    4                                             
CONECT    3    2   59   60   61                                             
CONECT    4    2   62                                                       
CONECT    5   54    6    2   63                                             
CONECT    6    5    7                                                       
CONECT    7    9   53    6    8                                             
CONECT    8    7   64   65   66                                             
CONECT    9   10   14    7   67                                             
CONECT   10   11    9   68   69                                             
CONECT   11   12   10   70   71                                             
CONECT   12   11   13   51   14                                             
CONECT   13   12   72   73   74                                             
CONECT   14    9   15   12   75                                             
CONECT   15   16   14   17   76                                             
CONECT   16   15   77                                                       
CONECT   17   18   15   78   79                                             
CONECT   18   19   51   17   80                                             
CONECT   19   21   48   18   20                                             
CONECT   20   19   81   82   83                                             
CONECT   21   19   22   84   85                                             
CONECT   22   23   21   86   87                                             
CONECT   23   45   24   22   88                                             
CONECT   24   23   25                                                       
CONECT   25   26   34   24   89                                             
CONECT   26   27   25                                                       
CONECT   27   30   26   28   90                                             
CONECT   28   27   29   91   92                                             
CONECT   29   28   93                                                       
CONECT   30   27   31   32   94                                             
CONECT   31   30   95                                                       
CONECT   32   33   34   30   96                                             
CONECT   33   32   97                                                       
CONECT   34   35   25   32   98                                             
CONECT   35   34   36                                                       
CONECT   36   43   37   35   99                                             
CONECT   37   38   36                                                       
CONECT   38   39   37  100  101                                             
CONECT   39   41   38   40  102                                             
CONECT   40   39  103                                                       
CONECT   41   43   39   42  104                                             
CONECT   42   41  105                                                       
CONECT   43   36   41   44  106                                             
CONECT   44   43  107                                                       
CONECT   45   23   48   46   47                                             
CONECT   46   45  108  109  110                                             
CONECT   47   45  111  112  113                                             
CONECT   48   45   19   49  114                                             
CONECT   49   48   50  115  116                                             
CONECT   50   49   51  117  118                                             
CONECT   51   52   50   18   12                                             
CONECT   52   51  119  120  121                                             
CONECT   53    7   54  122  123                                             
CONECT   54   53    5   55  124                                             
CONECT   55   54  125                                                       
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    3                                                            
CONECT   60    3                                                            
CONECT   61    3                                                            
CONECT   62    4                                                            
CONECT   63    5                                                            
CONECT   64    8                                                            
CONECT   65    8                                                            
CONECT   66    8                                                            
CONECT   67    9                                                            
CONECT   68   10                                                            
CONECT   69   10                                                            
CONECT   70   11                                                            
CONECT   71   11                                                            
CONECT   72   13                                                            
CONECT   73   13                                                            
CONECT   74   13                                                            
CONECT   75   14                                                            
CONECT   76   15                                                            
CONECT   77   16                                                            
CONECT   78   17                                                            
CONECT   79   17                                                            
CONECT   80   18                                                            
CONECT   81   20                                                            
CONECT   82   20                                                            
CONECT   83   20                                                            
CONECT   84   21                                                            
CONECT   85   21                                                            
CONECT   86   22                                                            
CONECT   87   22                                                            
CONECT   88   23                                                            
CONECT   89   25                                                            
CONECT   90   27                                                            
CONECT   91   28                                                            
CONECT   92   28                                                            
CONECT   93   29                                                            
CONECT   94   30                                                            
CONECT   95   31                                                            
CONECT   96   32                                                            
CONECT   97   33                                                            
CONECT   98   34                                                            
CONECT   99   36                                                            
CONECT  100   38                                                            
CONECT  101   38                                                            
CONECT  102   39                                                            
CONECT  103   40                                                            
CONECT  104   41                                                            
CONECT  105   42                                                            
CONECT  106   43                                                            
CONECT  107   44                                                            
CONECT  108   46                                                            
CONECT  109   46                                                            
CONECT  110   46                                                            
CONECT  111   47                                                            
CONECT  112   47                                                            
CONECT  113   47                                                            
CONECT  114   48                                                            
CONECT  115   49                                                            
CONECT  116   49                                                            
CONECT  117   50                                                            
CONECT  118   50                                                            
CONECT  119   52                                                            
CONECT  120   52                                                            
CONECT  121   52                                                            
CONECT  122   53                                                            
CONECT  123   53                                                            
CONECT  124   54                                                            
CONECT  125   55                                                            
MASTER        0    0    0    0    0    0    0    0  125    0  262    0
END
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3D PDB for NP0027190 (3beta,12beta,23S,25-tetrahydroxy-20S,24S-epoxydammarane 3-O-[beta-D-xylop+)

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SMILES for NP0027190 (3beta,12beta,23S,25-tetrahydroxy-20S,24S-epoxydammarane 3-O-[beta-D-xylop+)
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])[C@@]([H])(O[H])[C@@]3([H])[C@]([H])(C([H])([H])C([H])([H])[C@@]43C([H])([H])[H])[C@]3(O[C@@]([H])([C@@]([H])(O[H])C3([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
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INCHI for NP0027190 (3beta,12beta,23S,25-tetrahydroxy-20S,24S-epoxydammarane 3-O-[beta-D-xylop+)
InChI=1S/C41H70O14/c1-36(2)24-10-14-39(6)25(15-20(43)27-19(9-13-40(27,39)7)41(8)16-21(44)33(55-41)37(3,4)50)38(24,5)12-11-26(36)53-35-32(30(48)29(47)23(17-42)52-35)54-34-31(49)28(46)22(45)18-51-34/h19-35,42-50H,9-18H2,1-8H3/t19-,20+,21-,22+,23+,24-,25-,26-,27+,28-,29+,30-,31+,32+,33-,34-,35-,38-,39+,40+,41-/m0/s1
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SynonymsNot Available
Chemical FormulaC41H70O14
Average Mass786.9970 Da
Monoisotopic Mass786.47656 Da
IUPAC Name(2S,3R,4S,5R)-2-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-{[(1S,2R,5S,7R,10R,11R,14S,15S,16R)-16-hydroxy-14-[(2S,4S,5S)-4-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol
Traditional Name(2S,3R,4S,5R)-2-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-{[(1S,2R,5S,7R,10R,11R,14S,15S,16R)-16-hydroxy-14-[(2S,4S,5S)-4-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-6-(hydroxymethyl)oxan-3-yl]oxy}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])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])[C@@]([H])(O[H])[C@@]3([H])[C@]([H])(C([H])([H])C([H])([H])[C@@]43C([H])([H])[H])[C@]3(O[C@@]([H])([C@@]([H])(O[H])C3([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
InChI Identifier
InChI=1S/C41H70O14/c1-36(2)24-10-14-39(6)25(15-20(43)27-19(9-13-40(27,39)7)41(8)16-21(44)33(55-41)37(3,4)50)38(24,5)12-11-26(36)53-35-32(30(48)29(47)23(17-42)52-35)54-34-31(49)28(46)22(45)18-51-34/h19-35,42-50H,9-18H2,1-8H3/t19-,20+,21-,22+,23+,24-,25-,26-,27+,28-,29+,30-,31+,32+,33-,34-,35-,38-,39+,40+,41-/m0/s1
InChI KeySPQFQFHZOYIDSH-OUUJJMIMSA-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
Gynostemma pentaphyllumJEOL database
    • Yin, F. , et al, Chem. Pharm. Bull. 52, 1440 (2004)
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
logP1.33ALOGPS
logP0.49ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)12.11ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area228.22 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity196.26 m³·mol⁻¹ChemAxon
Polarizability86.85 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General References
  1. Yin, F. , et al. (2004). Yin, F. , et al, Chem. Pharm. Bull. 52, 1440 (2004). Chem. Pharm. Bull..