NP-MRD: Showing NP-Card for (+)-Marstomentoside T (NP0073051)

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Record Information

Version

2.0

Created at

2022-04-28 18:18:27 UTC

Updated at

2022-04-28 18:18:27 UTC

NP-MRD ID

NP0073051

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Marstomentoside T

Description

(1S)-1-[(1S,2S,5S,7S,10R,11S,14S,15S,16R)-11,14-dihydroxy-5-{[(2R,4S,5R,6R)-5-{[(2S,4S,5R,6R)-5-{[(2S,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-2,15-dimethyl-16-{[(2E)-3-phenylprop-2-enoyl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl]ethyl pyridine-3-carboxylate belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. (+)-Marstomentoside T is found in Marsdenia tomentosa. Based on a literature review very few articles have been published on (1S)-1-[(1S,2S,5S,7S,10R,11S,14S,15S,16R)-11,14-dihydroxy-5-{[(2R,4S,5R,6R)-5-{[(2S,4S,5R,6R)-5-{[(2S,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-2,15-dimethyl-16-{[(2E)-3-phenylprop-2-enoyl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl]ethyl pyridine-3-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282220182D          

 86 95  0  0  1  0            999 V2000
    4.2475    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    1.3777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.1838    0.8922    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9035    1.6682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4354    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.8134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5596    1.1827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8399    0.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    1.3279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4672    2.1038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9990    2.7345    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8111    2.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7187    3.5104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505    4.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0626    3.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9702    4.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7536    6.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3111    5.0666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.3399    2.8841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4035    4.1455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8429    5.6973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5626    6.4732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0945    7.1039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
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  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
  7 14  1  6  0  0  0
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M  END

     RDKit          3D

177186  0  0  0  0  0  0  0  0999 V2000
    2.9514    0.1160   -3.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2926   -0.5095   -2.1600 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2076    0.4139    0.1633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3407   -0.2318   -0.2591 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1536   -0.6086    0.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282220182D          

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   -2.6400    3.0336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1923    1.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0880    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7446    0.3978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5055    0.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6098    1.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9532    2.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2225    3.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073    2.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    0.5269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232    2.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.2325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8717    1.8632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5914    2.6391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1232    3.2699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9354    3.1246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2157    2.3487    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6838    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0278    2.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4672    3.7553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2793    3.6101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8111    4.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6232    4.0956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9035    3.3197    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3717    2.6890    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5596    2.8342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6520    1.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7157    3.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2475    3.8052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9672    4.5811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4990    5.2118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3111    5.0666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5914    4.2907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0596    3.6600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3399    2.8841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4035    4.1455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6838    3.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8429    5.6973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5626    6.4732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0945    7.1039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8142    7.8799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0020    8.0251    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4702    7.3944    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7505    6.6185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6581    7.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3778    8.3155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7217    8.8010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3460    8.5106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9066    6.9587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2187    5.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1551    4.7263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8748    5.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8429    4.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  6  0  0  0
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M  END
> <DATABASE_ID>
NP0073051

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3C[C@@H](OC(=O)\C=C\C3=CC=CC=C3)[C@]3(C)[C@@](O)(CC[C@]43O)[C@H](C)OC(=O)C3=CN=CC=C3)C2)O[C@H](C)[C@H]1O[C@H]1C[C@H](OC)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](OC)[C@H]2O)[C@@H](C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C63H91NO22/c1-32-53(84-48-29-43(75-8)54(33(2)78-48)85-59-52(70)56(76-9)55(34(3)79-59)86-58-51(69)50(68)49(67)44(31-65)82-58)42(74-7)28-47(77-32)81-39-21-22-60(5)38(26-39)18-19-40-41(60)27-45(83-46(66)20-17-36-14-11-10-12-15-36)61(6)62(72,23-24-63(40,61)73)35(4)80-57(71)37-16-13-25-64-30-37/h10-17,20,25,30,32-35,38-45,47-56,58-59,65,67-70,72-73H,18-19,21-24,26-29,31H2,1-9H3/b20-17+/t32-,33-,34-,35+,38+,39+,40-,41+,42+,43+,44-,45-,47+,48+,49-,50+,51-,52-,53-,54-,55-,56-,58+,59+,60+,61-,62-,63+/m1/s1

> <INCHI_KEY>
TZCBQXDCYJMOEP-RAFYOBQMSA-N

> <FORMULA>
C63H91NO22

> <MOLECULAR_WEIGHT>
1214.406

> <EXACT_MASS>
1213.603273574

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
177

> <JCHEM_AVERAGE_POLARIZABILITY>
131.5421728324725

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S)-1-[(1S,2S,5S,7S,10R,11S,14S,15S,16R)-11,14-dihydroxy-5-{[(2R,4S,5R,6R)-5-{[(2S,4S,5R,6R)-5-{[(2S,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-2,15-dimethyl-16-{[(2E)-3-phenylprop-2-enoyl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]ethyl pyridine-3-carboxylate

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
4.641402549333333

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.477230035312168

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.954797552604855

> <JCHEM_PKA_STRONGEST_BASIC>
3.240142908448561

> <JCHEM_POLAR_SURFACE_AREA>
308.63

> <JCHEM_REFRACTIVITY>
301.6855999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S)-1-[(1S,2S,5S,7S,10R,11S,14S,15S,16R)-11,14-dihydroxy-5-{[(2R,4S,5R,6R)-5-{[(2S,4S,5R,6R)-5-{[(2S,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-2,15-dimethyl-16-{[(2E)-3-phenylprop-2-enoyl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]ethyl pyridine-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       7.929   4.020   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.452   2.572   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.459   1.394   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.943   1.666   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.420   3.114   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.413   4.291   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.904   3.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.911   2.208   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.434   0.759   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.950   0.488   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.395   2.479   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.872   3.927   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.865   5.104   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.381   4.833   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.342   6.553   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.334   7.730   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.850   7.459   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.811   9.179   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.804  10.356   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.281  11.804   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.765  12.075   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.241  13.524   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.234  14.701   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.750  14.430   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.273  12.982   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.667   3.877   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.095   2.398   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.179   1.534   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.894   5.400   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.087   4.472   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.313   3.540   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -4.733   4.135   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.928   5.663   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -5.959   3.203   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.764   1.675   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      -6.990   0.743   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      -8.410   1.338   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.605   2.866   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -7.379   3.798   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.282   6.000   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.200   5.313   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       1.764   0.984   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       4.897   4.562   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       9.968   2.301   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      10.961   3.478   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      10.437   4.926   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      11.430   6.104   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.946   5.833   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      13.469   4.384   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      12.477   3.207   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      14.985   4.113   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      15.508   2.665   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      13.939   7.010   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      15.455   6.739   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      16.447   7.916   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      17.963   7.645   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      18.487   6.197   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      17.494   5.019   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      15.978   5.291   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      18.017   3.571   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      20.003   5.926   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      20.995   7.103   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      20.472   8.551   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      21.465   9.729   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      22.981   9.458   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      23.504   8.009   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      22.511   6.832   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      23.034   5.384   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      25.020   7.738   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      25.543   6.290   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      23.973  10.635   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      23.450  12.083   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      24.443  13.261   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      23.920  14.709   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      22.404  14.980   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      21.411  13.803   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0      21.934  12.354   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0      19.895  14.074   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0      19.372  15.522   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      21.881  16.429   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      24.912  15.886   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      25.959  12.990   0.000  0.00  0.00           O+0
HETATM   83  C   UNK     0      20.942  11.177   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0      18.956   8.822   0.000  0.00  0.00           O+0
HETATM   85  C   UNK     0      18.433  10.271   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      10.907   7.552   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   44                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7   43                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   14                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    4                                                       
CONECT   11    8   12   28   42                                             
CONECT   12   11   13   26   41                                             
CONECT   13   12   14   15                                                  
CONECT   14   13    7                                                       
CONECT   15   13   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   12   27   29   30                                             
CONECT   27   26   28                                                       
CONECT   28   27   11                                                       
CONECT   29   26                                                            
CONECT   30   26   31   40                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   34                                                       
CONECT   40   30                                                            
CONECT   41   12                                                            
CONECT   42   11                                                            
CONECT   43    5                                                            
CONECT   44    2   45                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   86                                                  
CONECT   48   47   49   53                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49   45                                                       
CONECT   51   49   52                                                       
CONECT   52   51                                                            
CONECT   53   48   54                                                       
CONECT   54   53   55   59                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   84                                                  
CONECT   57   56   58   61                                                  
CONECT   58   57   59   60                                                  
CONECT   59   58   54                                                       
CONECT   60   58                                                            
CONECT   61   57   62                                                       
CONECT   62   61   63   67                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65   83                                                  
CONECT   65   64   66   71                                                  
CONECT   66   65   67   69                                                  
CONECT   67   66   62   68                                                  
CONECT   68   67                                                            
CONECT   69   66   70                                                       
CONECT   70   69                                                            
CONECT   71   65   72                                                       
CONECT   72   71   73   77                                                  
CONECT   73   72   74   82                                                  
CONECT   74   73   75   81                                                  
CONECT   75   74   76   80                                                  
CONECT   76   75   77   78                                                  
CONECT   77   76   72                                                       
CONECT   78   76   79                                                       
CONECT   79   78                                                            
CONECT   80   75                                                            
CONECT   81   74                                                            
CONECT   82   73                                                            
CONECT   83   64                                                            
CONECT   84   56   85                                                       
CONECT   85   84                                                            
CONECT   86   47                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  190    0
END

View in JSmol

Synonyms

Value

Source

(1S)-1-[(1S,2S,5S,7S,10R,11S,14S,15S,16R)-11,14-Dihydroxy-5-{[(2R,4S,5R,6R)-5-{[(2S,4S,5R,6R)-5-{[(2S,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-2,15-dimethyl-16-{[(2E)-3-phenylprop-2-enoyl]oxy}tetracyclo[8.7.0.0,.0,]heptadecan-14-yl]ethyl pyridine-3-carboxylic acid

Generator

Chemical Formula

C₆₃H₉₁NO₂₂

Average Mass

1214.4060 Da

Monoisotopic Mass

1213.60327 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3C[C@@H](OC(=O)\C=C\C3=CC=CC=C3)[C@]3(C)[C@@](O)(CC[C@]43O)[C@H](C)OC(=O)C3=CN=CC=C3)C2)O[C@H](C)[C@H]1O[C@H]1C[C@H](OC)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](OC)[C@H]2O)[C@@H](C)O1

InChI Identifier

InChI=1S/C63H91NO22/c1-32-53(84-48-29-43(75-8)54(33(2)78-48)85-59-52(70)56(76-9)55(34(3)79-59)86-58-51(69)50(68)49(67)44(31-65)82-58)42(74-7)28-47(77-32)81-39-21-22-60(5)38(26-39)18-19-40-41(60)27-45(83-46(66)20-17-36-14-11-10-12-15-36)61(6)62(72,23-24-63(40,61)73)35(4)80-57(71)37-16-13-25-64-30-37/h10-17,20,25,30,32-35,38-45,47-56,58-59,65,67-70,72-73H,18-19,21-24,26-29,31H2,1-9H3/b20-17+/t32-,33-,34-,35+,38+,39+,40-,41+,42+,43+,44-,45-,47+,48+,49-,50+,51-,52-,53-,54-,55-,56-,58+,59+,60+,61-,62-,63+/m1/s1

InChI Key

TZCBQXDCYJMOEP-RAFYOBQMSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Marsdenia tomentosa	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Steroidal glycoside
Oligosaccharide
Steroid ester
Pregnane-skeleton
17-hydroxysteroid
Hydroxysteroid
14-hydroxysteroid
Cinnamic acid ester
Cinnamic acid or derivatives
Glycosyl compound
O-glycosyl compound
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Styrene
Oxane
Benzenoid
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Pyridine
Cyclic alcohol
Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Polyol
Carboxylic acid derivative
Organoheterocyclic compound
Acetal
Dialkyl ether
Ether
Oxacycle
Azacycle
Organopnictogen compound
Primary alcohol
Carbonyl group
Organic oxide
Hydrocarbon derivative
Alcohol
Organic nitrogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.21	ALOGPS
logP	4.64	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	11.95	ChemAxon
pKa (Strongest Basic)	3.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	308.63 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	301.69 m³·mol⁻¹	ChemAxon
Polarizability	131.54 Å³	ChemAxon
Number of Rings	10	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8947989

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10772674

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (+)-Marstomentoside T (NP0073051)

MOL for NP0073051 ((+)-Marstomentoside T)

3D MOL for NP0073051 ((+)-Marstomentoside T)

3D SDF for NP0073051 ((+)-Marstomentoside T)

3D-SDF for NP0073051 ((+)-Marstomentoside T)

PDB for NP0073051 ((+)-Marstomentoside T)

3D PDB for NP0073051 ((+)-Marstomentoside T)

SMILES for NP0073051 ((+)-Marstomentoside T)

INCHI for NP0073051 ((+)-Marstomentoside T)

Structure for NP0073051 ((+)-Marstomentoside T)

3D Structure for NP0073051 ((+)-Marstomentoside T)