Np mrd loader

Showing NP-Card for Momorcharaside A (NP0047499)

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Record Information
Version2.0
Created at2022-03-17 20:41:12 UTC
Updated at2022-03-17 20:41:12 UTC
NP-MRD IDNP0047499
Secondary Accession NumbersNone
Natural Product Identification
Common NameMomorcharaside A
DescriptionMomorcharaside A belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus. Momorcharaside A is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, momorcharaside a has been detected, but not quantified in, bitter gourds and fruits. This could make momorcharaside a a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0047499 (Momorcharaside A)


  Mrv0541 05061308162D          

 57 62  0  0  0  0            999 V2000
    1.3705    2.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6353   -1.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6328   -0.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0939    3.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2389    2.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685   -0.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4163   -1.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9511    1.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1360   -0.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1390    1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6678   -0.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8587    2.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3875    0.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0466    2.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640    2.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5754    0.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5148    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0812    2.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0435    0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7951    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5876    2.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2284   -1.6704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0685    0.7409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4799   -0.2637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3905    2.6449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9193    1.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7663    2.9353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0469    2.9205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2951    1.5785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7026    1.6739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3921    1.2793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9363    3.2012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2314    0.3171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3238   -0.6040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6072    0.6076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 14 13  1  0  0  0  0
 16 15  1  0  0  0  0
 19  1  1  0  0  0  0
 20 13  1  0  0  0  0
 20 19  1  0  0  0  0
 21  9  2  0  0  0  0
 22 10  1  0  0  0  0
 22 21  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25 11  1  0  0  0  0
 26 12  1  0  0  0  0
 27 19  1  0  0  0  0
 28 23  1  0  0  0  0
 29 24  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 27  1  0  0  0  0
 33 30  1  0  0  0  0
 34 31  1  0  0  0  0
 35 32  1  0  0  0  0
 36 33  1  0  0  0  0
 37 34  1  0  0  0  0
 38  2  1  0  0  0  0
 38  3  1  0  0  0  0
 38 21  1  0  0  0  0
 38 26  1  0  0  0  0
 39  4  1  0  0  0  0
 39  5  1  0  0  0  0
 39 35  1  0  0  0  0
 40  6  1  0  0  0  0
 40 15  1  0  0  0  0
 40 22  1  0  0  0  0
 40 25  1  0  0  0  0
 41  7  1  0  0  0  0
 41 16  1  0  0  0  0
 41 20  1  0  0  0  0
 42  8  1  0  0  0  0
 42 14  1  0  0  0  0
 42 25  1  0  0  0  0
 42 41  1  0  0  0  0
 43 17  1  0  0  0  0
 44 27  1  0  0  0  0
 45 28  1  0  0  0  0
 46 29  1  0  0  0  0
 47 30  1  0  0  0  0
 48 31  1  0  0  0  0
 49 32  1  0  0  0  0
 50 33  1  0  0  0  0
 51 34  1  0  0  0  0
 52 35  1  0  0  0  0
 53 39  1  0  0  0  0
 54 18  1  0  0  0  0
 54 36  1  0  0  0  0
 55 23  1  0  0  0  0
 55 36  1  0  0  0  0
 56 24  1  0  0  0  0
 56 37  1  0  0  0  0
 57 26  1  0  0  0  0
 57 37  1  0  0  0  0
M  END
Download

3D MOL for NP0047499 (Momorcharaside A)

Download
3D SDF for NP0047499 (Momorcharaside A)

  Mrv0541 05061308162D          

 57 62  0  0  0  0            999 V2000
    1.3705    2.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6353   -1.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6328   -0.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0939    3.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2389    2.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685   -0.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4163   -1.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9511    1.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1360   -0.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1390    1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6678   -0.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8587    2.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3875    0.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0466    2.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640    2.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5754    0.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5148    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0812    2.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0435    0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7951    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5876    2.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2284   -1.6704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0685    0.7409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4799   -0.2637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3905    2.6449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9193    1.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7663    2.9353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0469    2.9205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2951    1.5785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7026    1.6739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3921    1.2793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9363    3.2012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2314    0.3171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3238   -0.6040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6072    0.6076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 14 13  1  0  0  0  0
 16 15  1  0  0  0  0
 19  1  1  0  0  0  0
 20 13  1  0  0  0  0
 20 19  1  0  0  0  0
 21  9  2  0  0  0  0
 22 10  1  0  0  0  0
 22 21  1  0  0  0  0
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 24 18  1  0  0  0  0
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 26 12  1  0  0  0  0
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 28 23  1  0  0  0  0
 29 24  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 27  1  0  0  0  0
 33 30  1  0  0  0  0
 34 31  1  0  0  0  0
 35 32  1  0  0  0  0
 36 33  1  0  0  0  0
 37 34  1  0  0  0  0
 38  2  1  0  0  0  0
 38  3  1  0  0  0  0
 38 21  1  0  0  0  0
 38 26  1  0  0  0  0
 39  4  1  0  0  0  0
 39  5  1  0  0  0  0
 39 35  1  0  0  0  0
 40  6  1  0  0  0  0
 40 15  1  0  0  0  0
 40 22  1  0  0  0  0
 40 25  1  0  0  0  0
 41  7  1  0  0  0  0
 41 16  1  0  0  0  0
 41 20  1  0  0  0  0
 42  8  1  0  0  0  0
 42 14  1  0  0  0  0
 42 25  1  0  0  0  0
 42 41  1  0  0  0  0
 43 17  1  0  0  0  0
 44 27  1  0  0  0  0
 45 28  1  0  0  0  0
 46 29  1  0  0  0  0
 47 30  1  0  0  0  0
 48 31  1  0  0  0  0
 49 32  1  0  0  0  0
 50 33  1  0  0  0  0
 51 34  1  0  0  0  0
 52 35  1  0  0  0  0
 53 39  1  0  0  0  0
 54 18  1  0  0  0  0
 54 36  1  0  0  0  0
 55 23  1  0  0  0  0
 55 36  1  0  0  0  0
 56 24  1  0  0  0  0
 56 37  1  0  0  0  0
 57 26  1  0  0  0  0
 57 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0047499

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C(O)C(O)C(O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)C4(C)C)C3(C)CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C42H72O15/c1-19(27(44)32(49)35(52)39(4,5)53)20-13-14-42(8)25-11-9-21-22(40(25,6)15-16-41(20,42)7)10-12-26(38(21,2)3)57-37-34(51)31(48)29(46)24(56-37)18-54-36-33(50)30(47)28(45)23(17-43)55-36/h9,19-20,22-37,43-53H,10-18H2,1-8H3

> <INCHI_KEY>
WBYJYPOPDKQBQJ-UHFFFAOYSA-N

> <FORMULA>
C42H72O15

> <MOLECULAR_WEIGHT>
817.0121

> <EXACT_MASS>
816.487121634

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
89.45657848911307

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-6-(1,6,6,11,15-pentamethyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl)heptane-2,3,4,5-tetrol

> <ALOGPS_LOGP>
1.39

> <JCHEM_LOGP>
-0.00363324033333573

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.32549154427294

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.855126385276302

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6125867572888763

> <JCHEM_POLAR_SURFACE_AREA>
259.44999999999993

> <JCHEM_REFRACTIVITY>
204.63150000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-6-(1,6,6,11,15-pentamethyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl)heptane-2,3,4,5-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0047499 (Momorcharaside A)
Download
PDB for NP0047499 (Momorcharaside A)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.558   4.447   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.519  -2.124   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.381  -1.452   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.909   6.246   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.179   4.085   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.487   2.489   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.791   3.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.355  -1.089   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.541  -1.585   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.003   2.218   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.025  -1.314   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.519   1.947   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.495   0.325   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.770  -0.539   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.971   2.761   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.455   3.032   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      23.177  -2.847   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.575   2.040   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.978   3.020   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.923   1.804   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.533  -0.407   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.010   1.041   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      22.654  -1.399   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.059   2.311   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.502   0.135   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.042   0.499   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.452   2.809   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      23.647  -0.221   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.536   3.760   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      23.123   1.227   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.020   4.031   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.493   4.025   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      21.607   1.498   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.028   2.854   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.018   3.815   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      20.615   0.321   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.551   1.405   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.049  -0.678   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.964   5.030   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.494   1.312   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.462   1.854   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.985   0.406   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      24.693  -3.118   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -0.128   1.383   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      25.162  -0.492   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      17.529   4.937   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      24.116   2.404   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      14.497   5.479   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       0.088   5.452   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      21.084   2.947   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      12.512   3.125   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -2.599   2.388   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -1.748   5.976   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      19.099   0.592   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      21.138  -1.127   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      16.067   1.134   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      13.558   0.228   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   38                                                            
CONECT    3   38                                                            
CONECT    4   39                                                            
CONECT    5   39                                                            
CONECT    6   40                                                            
CONECT    7   41                                                            
CONECT    8   42                                                            
CONECT    9   11   21                                                       
CONECT   10   12   22                                                       
CONECT   11    9   25                                                       
CONECT   12   10   26                                                       
CONECT   13   14   20                                                       
CONECT   14   13   42                                                       
CONECT   15   16   40                                                       
CONECT   16   15   41                                                       
CONECT   17   23   43                                                       
CONECT   18   24   54                                                       
CONECT   19    1   20   27                                                  
CONECT   20   13   19   41                                                  
CONECT   21    9   22   38                                                  
CONECT   22   10   21   40                                                  
CONECT   23   17   28   55                                                  
CONECT   24   18   29   56                                                  
CONECT   25   11   40   42                                                  
CONECT   26   12   38   57                                                  
CONECT   27   19   32   44                                                  
CONECT   28   23   30   45                                                  
CONECT   29   24   31   46                                                  
CONECT   30   28   33   47                                                  
CONECT   31   29   34   48                                                  
CONECT   32   27   35   49                                                  
CONECT   33   30   36   50                                                  
CONECT   34   31   37   51                                                  
CONECT   35   32   39   52                                                  
CONECT   36   33   54   55                                                  
CONECT   37   34   56   57                                                  
CONECT   38    2    3   21   26                                             
CONECT   39    4    5   35   53                                             
CONECT   40    6   15   22   25                                             
CONECT   41    7   16   20   42                                             
CONECT   42    8   14   25   41                                             
CONECT   43   17                                                            
CONECT   44   27                                                            
CONECT   45   28                                                            
CONECT   46   29                                                            
CONECT   47   30                                                            
CONECT   48   31                                                            
CONECT   49   32                                                            
CONECT   50   33                                                            
CONECT   51   34                                                            
CONECT   52   35                                                            
CONECT   53   39                                                            
CONECT   54   18   36                                                       
CONECT   55   23   36                                                       
CONECT   56   24   37                                                       
CONECT   57   26   37                                                       
MASTER        0    0    0    0    0    0    0    0   57    0  124    0
END

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3D PDB for NP0047499 (Momorcharaside A)
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SMILES for NP0047499 (Momorcharaside A)
CC(C(O)C(O)C(O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)C4(C)C)C3(C)CCC12C
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INCHI for NP0047499 (Momorcharaside A)
InChI=1S/C42H72O15/c1-19(27(44)32(49)35(52)39(4,5)53)20-13-14-42(8)25-11-9-21-22(40(25,6)15-16-41(20,42)7)10-12-26(38(21,2)3)57-37-34(51)31(48)29(46)24(56-37)18-54-36-33(50)30(47)28(45)23(17-43)55-36/h9,19-20,22-37,43-53H,10-18H2,1-8H3
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View in JSmol
Synonyms
ValueSource
Momorcharaside aMeSH
Chemical FormulaC42H72O15
Average Mass817.0121 Da
Monoisotopic Mass816.48712 Da
IUPAC Name2-methyl-6-(1,6,6,11,15-pentamethyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl)heptane-2,3,4,5-tetrol
Traditional Name2-methyl-6-(1,6,6,11,15-pentamethyl-5-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl)heptane-2,3,4,5-tetrol
CAS Registry Number135126-59-9
SMILES
CC(C(O)C(O)C(O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)C4(C)C)C3(C)CCC12C
InChI Identifier
InChI=1S/C42H72O15/c1-19(27(44)32(49)35(52)39(4,5)53)20-13-14-42(8)25-11-9-21-22(40(25,6)15-16-41(20,42)7)10-12-26(38(21,2)3)57-37-34(51)31(48)29(46)24(56-37)18-54-36-33(50)30(47)28(45)23(17-43)55-36/h9,19-20,22-37,43-53H,10-18H2,1-8H3
InChI KeyWBYJYPOPDKQBQJ-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Momordica charantiaFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassSteroids and steroid derivatives  
Sub ClassSteroidal glycosides  
Direct ParentCucurbitacin glycosides  
Alternative Parents
Substituents
  • Cucurbitacin glycoside skeleton
    • 

  • Cucurbitacin skeleton
    • 

  • Triterpenoid
    • 

  • 25-hydroxysteroid
    • 

  • 24-hydroxysteroid
    • 

  • 23-hydroxysteroid
    • 

  • 22-hydroxysteroid
    • 

  • Hydroxysteroid
    • 

  • Delta-5-steroid
    • 

  • Disaccharide
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Oxane
    • 

  • Tertiary alcohol
    • 

  • Secondary alcohol
    • 

  • Polyol
    • 

  • Organoheterocyclic compound
    • 

  • Acetal
    • 

  • Oxacycle
    • 

  • Primary alcohol
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Organooxygen compound
    • 

  • 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
logP1.39ALOGPS
logP-0.0036ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)11.86ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count11ChemAxon
Polar Surface Area259.45 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity204.63 m³·mol⁻¹ChemAxon
Polarizability89.46 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDHMDB0032942  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB013808  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound73744219  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References