Np mrd loader

Showing NP-Card for combretaside D (NP0043617)

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Record Information
Version1.0
Created at2021-06-21 00:58:25 UTC
Updated at2021-06-30 00:19:24 UTC
NP-MRD IDNP0043617
Secondary Accession NumbersNone
Natural Product Identification
Common Namecombretaside D
Provided ByJEOL DatabaseJEOL Logo
DescriptionCHEMBL2419360 belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. combretaside D is found in Combretum inflatum. It was first documented in 2002 (PMID: 29437326). Based on a literature review a significant number of articles have been published on CHEMBL2419360 (PMID: 27466641) (PMID: 27253005) (PMID: 26389468) (PMID: 26389426).
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0043617 (combretaside D)


  Mrv1652306212102583D          

131136  0  0  0  0            999 V2000
    2.5649    4.6227   -3.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9306    5.1899   -2.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1855    6.2958   -2.1340 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0218    4.3052   -2.0976 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4422    4.6086   -0.8005 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0330    3.6075    0.2077 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4691    3.7467    0.1812 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1398    2.9799    1.1804 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7212    3.4102    2.4781 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158    2.5545    3.5051 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6312    3.0279    4.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7512    2.5650    3.5338 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2678    1.5797    4.4403 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3296    2.2889    2.1414 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7489    2.5242    2.1371 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6665    3.1386    1.0529 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1538    2.6796   -0.2205 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6049    2.1653   -0.1240 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0043617 (combretaside D)

     RDKit          3D

131136  0  0  0  0  0  0  0  0999 V2000
    2.5649    4.6227   -3.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9306    5.1899   -2.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0043617 (combretaside D)


  Mrv1652306212102583D          

131136  0  0  0  0            999 V2000
    2.5649    4.6227   -3.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9306    5.1899   -2.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1855    6.2958   -2.1340 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0218    4.3052   -2.0976 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4422    4.6086   -0.8005 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0330    3.6075    0.2077 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4691    3.7467    0.1812 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1398    2.9799    1.1804 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7212    3.4102    2.4781 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158    2.5545    3.5051 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6312    3.0279    4.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7512    2.5650    3.5338 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2678    1.5797    4.4403 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3296    2.2889    2.1414 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7489    2.5242    2.1371 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6665    3.1386    1.0529 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.3752   -1.4550    1.0247 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2394   -0.8022    2.2889 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7317   -1.6213    3.3643 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4236   -0.9156    4.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2340   -1.9283    3.2008 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0618   -0.7571    3.3523 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5007   -2.5236    1.8154 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9230   -2.5941    1.6115 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8639   -1.6836    0.7074 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0400   -2.3799   -0.5435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7833   -2.0667   -1.0372 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2282   -2.2702   -1.4355 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5409   -3.5150   -2.2820 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4084   -4.8237   -1.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5322   -5.2118   -0.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2744   -5.5440   -1.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9085   -6.8491   -1.0057 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0886   -6.7388    0.1608 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4923   -6.1606   -0.1414 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4013   -6.3888    1.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1370   -6.7699   -1.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3831   -4.7465   -0.3151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9224   -3.1781   -2.8941 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1663   -1.6716   -2.6254 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7811   -1.0855   -2.2561 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0190   -0.8858   -3.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1104    4.5096   -0.9067 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5600    5.4278   -2.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7702    5.0847    0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3442    5.3040   -4.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8129    4.5098   -4.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0284    3.6600   -3.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7220    5.6227   -0.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6909    3.8887    1.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9078    1.9204    1.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8424    1.5429    3.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9473    2.3900    5.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5366    3.0229    4.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9312    4.0596    5.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1191    3.5390    3.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7836    0.7427    4.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2195    1.2262    1.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0775    2.1573    2.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9549    4.1922    1.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1263    2.7460   -0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1171    1.8472   -1.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9826    1.5254    0.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5367    0.9924    1.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8857    2.5837    1.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    2.4082    1.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425    2.8097   -2.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6059    2.9097   -0.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4076    3.5676   -2.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8081    1.5171   -3.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3488    1.3368   -2.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6686   -0.2024   -0.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2853   -0.6893    0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7609    0.9846    0.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6313    0.5659   -1.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0522   -0.9100    0.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8572   -2.4188    1.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1694   -2.5646    3.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3478   -0.7279    4.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9140    0.0583    4.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7407   -1.5193    5.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5634   -2.6290    3.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9245   -1.0509    2.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200   -3.5495    1.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0370   -2.7974    0.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3895   -0.7260    0.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5187   -1.8536   -1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9815   -5.9151    1.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3867   -5.9352    0.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5424   -7.4551    1.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5972   -6.4910   -2.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0043617

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@]([H])(O[C@]2([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])(O[C@]3([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])([H])[C@]3([H])[C@@]([H])(C(=C(/[H])C([H])([H])C([H])([H])C(O[H])(C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])C([H])([H])[C@@]43C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])OC(=O)C([H])([H])[H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C44H74O13/c1-21(13-12-16-40(5,6)52)25-14-17-43(10)26(25)19-27(56-38-34(50)32(48)30(46)22(2)53-38)36-42(9)20-28(57-39-35(51)33(49)31(47)23(3)54-39)37(55-24(4)45)41(7,8)29(42)15-18-44(36,43)11/h13,22-23,25-39,46-52H,12,14-20H2,1-11H3/b21-13+/t22-,23-,25-,26-,27-,28-,29+,30+,31-,32+,33+,34-,35-,36-,37-,38+,39+,42+,43-,44-/m1/s1

> <INCHI_KEY>
KVVWOEVABSSLIR-HOPICNPQSA-N

> <FORMULA>
C44H74O13

> <MOLECULAR_WEIGHT>
811.063

> <EXACT_MASS>
810.512942443

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
89.17962050498397

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,4R,5S,7R,10R,11R,14S,15R,17R)-14-[(2E)-6-hydroxy-6-methylhept-2-en-2-yl]-2,6,6,10,11-pentamethyl-17-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl acetate

> <ALOGPS_LOGP>
3.87

> <JCHEM_LOGP>
3.294400790333334

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.453826632066463

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.9232749772836

> <JCHEM_PKA_STRONGEST_BASIC>
-1.199572970117305

> <JCHEM_POLAR_SURFACE_AREA>
204.82999999999998

> <JCHEM_REFRACTIVITY>
209.6421000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,4R,5S,7R,10R,11R,14S,15R,17R)-14-[(2E)-6-hydroxy-6-methylhept-2-en-2-yl]-2,6,6,10,11-pentamethyl-17-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0043617 (combretaside D)

     RDKit          3D

131136  0  0  0  0  0  0  0  0999 V2000
    2.5649    4.6227   -3.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9306    5.1899   -2.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0043617 (combretaside D)

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       2.565   4.623  -3.822  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.931   5.190  -2.589  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.186   6.296  -2.134  0.00  0.00           O+0
HETATM    4  O   UNK     0       1.022   4.305  -2.098  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.442   4.609  -0.801  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.033   3.607   0.208  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.469   3.747   0.181  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.140   2.980   1.180  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.721   3.410   2.478  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.216   2.555   3.505  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.631   3.028   4.831  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.751   2.565   3.534  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.268   1.580   4.440  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.330   2.289   2.141  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.749   2.524   2.137  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.667   3.139   1.053  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.154   2.680  -0.221  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.605   2.165  -0.124  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.927   1.919  -0.239  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.499   1.979   1.199  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.515   3.018  -1.210  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.020   2.806  -1.461  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.273   1.453  -2.129  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.729   0.231  -1.345  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.646   0.064  -0.097  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.203   0.484  -0.916  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.583  -0.783  -0.201  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.836  -0.643  -0.030  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.375  -1.455   1.025  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.239  -0.802   2.289  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.732  -1.621   3.364  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.424  -0.916   4.678  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.234  -1.928   3.201  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.062  -0.757   3.352  0.00  0.00           O+0
HETATM   35  C   UNK     0       3.501  -2.524   1.815  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.923  -2.594   1.611  0.00  0.00           O+0
HETATM   37  C   UNK     0       2.864  -1.684   0.707  0.00  0.00           C+0
HETATM   38  O   UNK     0       3.040  -2.380  -0.544  0.00  0.00           O+0
HETATM   39  C   UNK     0      -0.783  -2.067  -1.037  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.228  -2.270  -1.436  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.541  -3.515  -2.282  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.408  -4.824  -1.513  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.532  -5.212  -0.591  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.274  -5.544  -1.651  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.909  -6.849  -1.006  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.089  -6.739   0.161  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.492  -6.161  -0.141  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.401  -6.389   1.073  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.137  -6.770  -1.388  0.00  0.00           C+0
HETATM   50  O   UNK     0       1.383  -4.747  -0.315  0.00  0.00           O+0
HETATM   51  C   UNK     0      -3.922  -3.178  -2.894  0.00  0.00           C+0
HETATM   52  C   UNK     0      -4.166  -1.672  -2.625  0.00  0.00           C+0
HETATM   53  C   UNK     0      -2.781  -1.085  -2.256  0.00  0.00           C+0
HETATM   54  C   UNK     0      -2.019  -0.886  -3.609  0.00  0.00           C+0
HETATM   55  C   UNK     0      -1.110   4.510  -0.907  0.00  0.00           C+0
HETATM   56  C   UNK     0      -1.560   5.428  -2.078  0.00  0.00           C+0
HETATM   57  C   UNK     0      -1.770   5.085   0.362  0.00  0.00           C+0
HETATM   58  H   UNK     0       3.344   5.304  -4.175  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.813   4.510  -4.607  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.028   3.660  -3.591  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.722   5.623  -0.488  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.691   3.889   1.208  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.908   1.920   1.030  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.842   1.543   3.320  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.947   2.390   5.661  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.537   3.023   4.786  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.931   4.060   5.045  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.119   3.539   3.879  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.784   0.743   4.265  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.220   1.226   1.893  0.00  0.00           H+0
HETATM   71  H   UNK     0       7.077   2.157   2.982  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.955   4.192   1.147  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.126   2.746  -0.151  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.117   1.847  -1.041  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.983   1.525   0.675  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.537   0.992   1.668  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.886   2.584   1.873  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.501   2.408   1.245  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.042   2.810  -2.184  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.606   2.910  -0.545  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.408   3.568  -2.145  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.808   1.517  -3.117  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.349   1.337  -2.309  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.669  -0.202  -0.375  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.285  -0.689   0.607  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.761   0.985   0.472  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.631   0.566  -1.850  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.052  -0.910   0.780  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.857  -2.419   1.058  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.169  -2.565   3.352  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.348  -0.728   4.764  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.914   0.058   4.740  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.741  -1.519   5.534  0.00  0.00           H+0
HETATM   94  H   UNK     0       3.563  -2.629   3.977  0.00  0.00           H+0
HETATM   95  H   UNK     0       4.925  -1.051   2.978  0.00  0.00           H+0
HETATM   96  H   UNK     0       3.120  -3.550   1.771  0.00  0.00           H+0
HETATM   97  H   UNK     0       5.037  -2.797   0.660  0.00  0.00           H+0
HETATM   98  H   UNK     0       3.389  -0.726   0.606  0.00  0.00           H+0
HETATM   99  H   UNK     0       2.519  -1.854  -1.187  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.458  -2.934  -0.457  0.00  0.00           H+0
HETATM  101  H   UNK     0      -0.124  -2.049  -1.914  0.00  0.00           H+0
HETATM  102  H   UNK     0      -2.801  -2.375  -0.505  0.00  0.00           H+0
HETATM  103  H   UNK     0      -1.828  -3.562  -3.116  0.00  0.00           H+0
HETATM  104  H   UNK     0      -4.355  -5.655  -1.160  0.00  0.00           H+0
HETATM  105  H   UNK     0      -3.914  -4.340  -0.051  0.00  0.00           H+0
HETATM  106  H   UNK     0      -3.223  -5.931   0.173  0.00  0.00           H+0
HETATM  107  H   UNK     0      -0.500  -5.156  -2.313  0.00  0.00           H+0
HETATM  108  H   UNK     0      -0.503  -7.513  -1.779  0.00  0.00           H+0
HETATM  109  H   UNK     0      -1.806  -7.363  -0.643  0.00  0.00           H+0
HETATM  110  H   UNK     0      -0.380  -6.135   0.950  0.00  0.00           H+0
HETATM  111  H   UNK     0       0.208  -7.751   0.569  0.00  0.00           H+0
HETATM  112  H   UNK     0       1.982  -5.915   1.968  0.00  0.00           H+0
HETATM  113  H   UNK     0       3.387  -5.935   0.916  0.00  0.00           H+0
HETATM  114  H   UNK     0       2.542  -7.455   1.278  0.00  0.00           H+0
HETATM  115  H   UNK     0       1.597  -6.491  -2.298  0.00  0.00           H+0
HETATM  116  H   UNK     0       3.158  -6.393  -1.521  0.00  0.00           H+0
HETATM  117  H   UNK     0       2.182  -7.862  -1.323  0.00  0.00           H+0
HETATM  118  H   UNK     0       2.246  -4.392  -0.608  0.00  0.00           H+0
HETATM  119  H   UNK     0      -3.906  -3.372  -3.973  0.00  0.00           H+0
HETATM  120  H   UNK     0      -4.746  -3.767  -2.480  0.00  0.00           H+0
HETATM  121  H   UNK     0      -4.621  -1.179  -3.491  0.00  0.00           H+0
HETATM  122  H   UNK     0      -4.885  -1.600  -1.806  0.00  0.00           H+0
HETATM  123  H   UNK     0      -2.523  -0.152  -4.246  0.00  0.00           H+0
HETATM  124  H   UNK     0      -0.984  -0.566  -3.482  0.00  0.00           H+0
HETATM  125  H   UNK     0      -1.980  -1.794  -4.217  0.00  0.00           H+0
HETATM  126  H   UNK     0      -2.644   5.585  -2.081  0.00  0.00           H+0
HETATM  127  H   UNK     0      -1.099   6.419  -1.996  0.00  0.00           H+0
HETATM  128  H   UNK     0      -1.281   5.012  -3.052  0.00  0.00           H+0
HETATM  129  H   UNK     0      -2.861   4.993   0.325  0.00  0.00           H+0
HETATM  130  H   UNK     0      -1.427   4.611   1.281  0.00  0.00           H+0
HETATM  131  H   UNK     0      -1.541   6.153   0.464  0.00  0.00           H+0
CONECT    1    2   58   59   60                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    4    6   55   61                                             
CONECT    6    7    5   18   62                                             
CONECT    7    6    8                                                       
CONECT    8   16    9    7   63                                             
CONECT    9   10    8                                                       
CONECT   10   12    9   11   64                                             
CONECT   11   10   65   66   67                                             
CONECT   12   14   10   13   68                                             
CONECT   13   12   69                                                       
CONECT   14   16   12   15   70                                             
CONECT   15   14   71                                                       
CONECT   16    8   14   17   72                                             
CONECT   17   16   73                                                       
CONECT   18    6   19   74   75                                             
CONECT   19   26   20   18   21                                             
CONECT   20   19   76   77   78                                             
CONECT   21   22   79   55   19                                             
CONECT   22   21   23   80   81                                             
CONECT   23   22   24   82   83                                             
CONECT   24   23   26   53   25                                             
CONECT   25   24   84   85   86                                             
CONECT   26   19   24   27   87                                             
CONECT   27   26   39   28   88                                             
CONECT   28   27   29                                                       
CONECT   29   37   30   28   89                                             
CONECT   30   31   29                                                       
CONECT   31   33   30   32   90                                             
CONECT   32   31   91   92   93                                             
CONECT   33   34   35   31   94                                             
CONECT   34   33   95                                                       
CONECT   35   36   37   33   96                                             
CONECT   36   35   97                                                       
CONECT   37   38   29   35   98                                             
CONECT   38   37   99                                                       
CONECT   39   40   27  100  101                                             
CONECT   40   39   53   41  102                                             
CONECT   41   51   40  103   42                                             
CONECT   42   41   43   44                                                  
CONECT   43   42  104  105  106                                             
CONECT   44   42   45  107                                                  
CONECT   45   44   46  108  109                                             
CONECT   46   45   47  110  111                                             
CONECT   47   46   48   49   50                                             
CONECT   48   47  112  113  114                                             
CONECT   49   47  115  116  117                                             
CONECT   50   47  118                                                       
CONECT   51   52   41  119  120                                             
CONECT   52   53   51  121  122                                             
CONECT   53   24   40   52   54                                             
CONECT   54   53  123  124  125                                             
CONECT   55   56   57    5   21                                             
CONECT   56   55  126  127  128                                             
CONECT   57   55  129  130  131                                             
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    1                                                            
CONECT   61    5                                                            
CONECT   62    6                                                            
CONECT   63    8                                                            
CONECT   64   10                                                            
CONECT   65   11                                                            
CONECT   66   11                                                            
CONECT   67   11                                                            
CONECT   68   12                                                            
CONECT   69   13                                                            
CONECT   70   14                                                            
CONECT   71   15                                                            
CONECT   72   16                                                            
CONECT   73   17                                                            
CONECT   74   18                                                            
CONECT   75   18                                                            
CONECT   76   20                                                            
CONECT   77   20                                                            
CONECT   78   20                                                            
CONECT   79   21                                                            
CONECT   80   22                                                            
CONECT   81   22                                                            
CONECT   82   23                                                            
CONECT   83   23                                                            
CONECT   84   25                                                            
CONECT   85   25                                                            
CONECT   86   25                                                            
CONECT   87   26                                                            
CONECT   88   27                                                            
CONECT   89   29                                                            
CONECT   90   31                                                            
CONECT   91   32                                                            
CONECT   92   32                                                            
CONECT   93   32                                                            
CONECT   94   33                                                            
CONECT   95   34                                                            
CONECT   96   35                                                            
CONECT   97   36                                                            
CONECT   98   37                                                            
CONECT   99   38                                                            
CONECT  100   39                                                            
CONECT  101   39                                                            
CONECT  102   40                                                            
CONECT  103   41                                                            
CONECT  104   43                                                            
CONECT  105   43                                                            
CONECT  106   43                                                            
CONECT  107   44                                                            
CONECT  108   45                                                            
CONECT  109   45                                                            
CONECT  110   46                                                            
CONECT  111   46                                                            
CONECT  112   48                                                            
CONECT  113   48                                                            
CONECT  114   48                                                            
CONECT  115   49                                                            
CONECT  116   49                                                            
CONECT  117   49                                                            
CONECT  118   50                                                            
CONECT  119   51                                                            
CONECT  120   51                                                            
CONECT  121   52                                                            
CONECT  122   52                                                            
CONECT  123   54                                                            
CONECT  124   54                                                            
CONECT  125   54                                                            
CONECT  126   56                                                            
CONECT  127   56                                                            
CONECT  128   56                                                            
CONECT  129   57                                                            
CONECT  130   57                                                            
CONECT  131   57                                                            
MASTER        0    0    0    0    0    0    0    0  131    0  272    0
END
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3D PDB for NP0043617 (combretaside D)

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SMILES for NP0043617 (combretaside D)
[H]O[C@@]1([H])[C@]([H])(O[C@]2([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])(O[C@]3([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])([H])[C@]3([H])[C@@]([H])(C(=C(/[H])C([H])([H])C([H])([H])C(O[H])(C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])C([H])([H])[C@@]43C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])OC(=O)C([H])([H])[H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]1([H])O[H]
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INCHI for NP0043617 (combretaside D)
InChI=1S/C44H74O13/c1-21(13-12-16-40(5,6)52)25-14-17-43(10)26(25)19-27(56-38-34(50)32(48)30(46)22(2)53-38)36-42(9)20-28(57-39-35(51)33(49)31(47)23(3)54-39)37(55-24(4)45)41(7,8)29(42)15-18-44(36,43)11/h13,22-23,25-39,46-52H,12,14-20H2,1-11H3/b21-13+/t22-,23-,25-,26-,27-,28-,29+,30+,31-,32+,33+,34-,35-,36-,37-,38+,39+,42+,43-,44-/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC44H74O13
Average Mass811.0630 Da
Monoisotopic Mass810.51294 Da
IUPAC Name(1R,2S,4R,5S,7R,10R,11R,14S,15R,17R)-14-[(2E)-6-hydroxy-6-methylhept-2-en-2-yl]-2,6,6,10,11-pentamethyl-17-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl acetate
Traditional Name(1R,2S,4R,5S,7R,10R,11R,14S,15R,17R)-14-[(2E)-6-hydroxy-6-methylhept-2-en-2-yl]-2,6,6,10,11-pentamethyl-17-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl acetate
CAS Registry NumberNot Available
SMILES
[H]O[C@@]1([H])[C@]([H])(O[C@]2([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])(O[C@]3([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])([H])[C@]3([H])[C@@]([H])(C(=C(/[H])C([H])([H])C([H])([H])C(O[H])(C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])C([H])([H])[C@@]43C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])OC(=O)C([H])([H])[H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]1([H])O[H]
InChI Identifier
InChI=1S/C44H74O13/c1-21(13-12-16-40(5,6)52)25-14-17-43(10)26(25)19-27(56-38-34(50)32(48)30(46)22(2)53-38)36-42(9)20-28(57-39-35(51)33(49)31(47)23(3)54-39)37(55-24(4)45)41(7,8)29(42)15-18-44(36,43)11/h13,22-23,25-39,46-52H,12,14-20H2,1-11H3/b21-13+/t22-,23-,25-,26-,27-,28-,29+,30+,31-,32+,33+,34-,35-,36-,37-,38+,39+,42+,43-,44-/m1/s1
InChI KeyKVVWOEVABSSLIR-HOPICNPQSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 600 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Combretum inflatumJEOL database
    • Williams, R. B., et al, J. Nat. Prod. 76, 1592 (2013)
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane,  lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassTerpene glycosides  
Direct ParentTriterpene saponins  
Alternative Parents
Substituents
  • Triterpene saponin
    • 

  • Triterpenoid
    • 

  • 25-hydroxysteroid
    • 

  • Steroid ester
    • 

  • 14-alpha-methylsteroid
    • 

  • Steroid
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Monosaccharide
    • 

  • Oxane
    • 

  • Tertiary alcohol
    • 

  • Carboxylic acid ester
    • 

  • Secondary alcohol
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Carboxylic acid derivative
    • 

  • Acetal
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Polyol
    • 

  • Carbonyl group
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Alcohol
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.87ALOGPS
logP3.29ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)11.92ChemAxon
pKa (Strongest Basic)-1.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area204.83 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity209.64 m³·mol⁻¹ChemAxon
Polarizability89.18 ųChemAxon
Number of Rings6ChemAxon
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 ID30819437  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound73353714  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Authors unspecified: Childhood Cancer Genomics (PDQ(R)): Health Professional Version. 2002. [PubMed:27466641  ] 
  2. Authors unspecified: Thyroid Cancer Screening (PDQ(R)): Patient Version. 2002. [PubMed:29437326  ] 
  3. Authors unspecified: Childhood Vascular Tumors Treatment (PDQ(R)): Patient Version. 2002. [PubMed:27253005  ] 
  4. Authors unspecified: Stomach (Gastric) Cancer Prevention (PDQ(R)): Patient Version. 2002. [PubMed:26389468  ] 
  5. Authors unspecified: Childhood Central Nervous System Atypical Teratoid/Rhabdoid Tumor Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:26389426  ] 
  6. Williams, R. B., et al. (2013). Williams, R. B., et al, J. Nat. Prod. 76, 1592 (2013). J. Nat. Prod..