NP-MRD: Showing NP-Card for (1r,3r,4r,5r,6s,10s,12s,13s,16r,18s,21r)-8-(1,2-dihydroxy-2-methylpropyl)-4,6,12,17,17-pentamethyl-18-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docos-7-en-3-yl acetate (NP0225316)

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Record Information

Version

2.0

Created at

2022-09-06 04:00:08 UTC

Updated at

2022-09-06 04:00:08 UTC

NP-MRD ID

NP0225316

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3r,4r,5r,6s,10s,12s,13s,16r,18s,21r)-8-(1,2-dihydroxy-2-methylpropyl)-4,6,12,17,17-pentamethyl-18-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docos-7-en-3-yl acetate

Description

CHEMBL3337550 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. (1r,3r,4r,5r,6s,10s,12s,13s,16r,18s,21r)-8-(1,2-dihydroxy-2-methylpropyl)-4,6,12,17,17-pentamethyl-18-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docos-7-en-3-yl acetate is found in Actaea cimicifuga. Based on a literature review very few articles have been published on CHEMBL3337550.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062206002D          

 47 53  0  0  1  0            999 V2000
    1.1145   -1.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9350   -2.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2712   -2.7724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4194   -1.3511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0833   -0.5977    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2628   -0.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9266    0.2413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4422   -0.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1061    0.3269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3783   -0.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1989   -0.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5350    0.4981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3556    0.5837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6917    1.3371    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2073    2.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5434    2.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6689    2.2617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9808   -0.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
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  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  9 26  1  0  0  0  0
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 29 28  1  1  0  0  0
  7 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 33 32  1  6  0  0  0
 33 34  1  0  0  0  0
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 36 38  1  0  0  0  0
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 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 35 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  0  0  0  0
 45 33  1  6  0  0  0
 45 46  1  0  0  0  0
  5 46  1  0  0  0  0
 30 46  1  0  0  0  0
 46 47  1  6  0  0  0
M  END

     RDKit          3D

105111  0  0  0  0  0  0  0  0999 V2000
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 43 42  1  0
 42 35  2  0
 35 34  1  0
 34 33  1  0
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  4  2  1  0
  2  1  1  0
  2  3  2  0
  5 46  1  0
 46 47  1  1
 46 45  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 12 23  1  0
 23 24  1  0
 23 25  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
 45 43  1  0
 21 14  1  0
 45 33  1  0
 46 30  1  0
  7 29  1  0
 23 26  1  0
  7  9  1  0
 44 99  1  0
 44100  1  0
 44101  1  0
 43 98  1  1
 42 97  1  0
 33 87  1  6
 32 85  1  0
 32 86  1  0
 31 82  1  0
 31 83  1  0
 31 84  1  0
 29 81  1  1
 28 79  1  0
 28 80  1  0
 27 77  1  0
 27 78  1  0
 26 76  1  6
  8 54  1  0
  8 55  1  0
  6 52  1  0
  6 53  1  0
  5 51  1  6
  1 48  1  0
  1 49  1  0
  1 50  1  0
 47103  1  0
 47104  1  0
 47105  1  0
 45102  1  6
 10 56  1  0
 10 57  1  0
 11 58  1  0
 11 59  1  0
 12 60  1  6
 14 61  1  6
 16 62  1  0
 16 63  1  0
 17 64  1  1
 18 65  1  0
 19 66  1  6
 20 67  1  0
 21 68  1  6
 22 69  1  0
 24 70  1  0
 24 71  1  0
 24 72  1  0
 25 73  1  0
 25 74  1  0
 25 75  1  0
 36 88  1  1
 37 89  1  0
 39 90  1  0
 39 91  1  0
 39 92  1  0
 40 93  1  0
 40 94  1  0
 40 95  1  0
 41 96  1  0
M  END


  Mrv1652309062206002D          

 47 53  0  0  1  0            999 V2000
    1.1145   -1.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9350   -2.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2712   -2.7724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4194   -1.3511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0833   -0.5977    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2628   -0.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9266    0.2413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4422   -0.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1061    0.3269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3783   -0.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1989   -0.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5350    0.4981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3556    0.5837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6917    1.3371    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2073    2.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5434    2.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3640    2.8440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7001    3.5974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8484    2.1761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6689    2.2617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5123    1.4227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9967    0.7549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0506    1.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7924    1.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8238    1.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2301    1.0803    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2543    1.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0749    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4110    0.9091    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2316    0.8235    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9760    1.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8442    1.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5590    0.9641    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3435    1.2196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9570    0.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7414    0.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3549    0.3720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9123    1.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7194    1.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1052    1.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0832    2.5378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7861   -0.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0017   -0.3946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8307   -1.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3881    0.1570    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5677    0.0701    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9808   -0.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  9  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  6  0  0  0
 12 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
  9 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
 29 28  1  1  0  0  0
  7 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 33 32  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 35 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  1  0  0  0
 43 45  1  0  0  0  0
 45 33  1  6  0  0  0
 45 46  1  0  0  0  0
  5 46  1  0  0  0  0
 30 46  1  0  0  0  0
 46 47  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0225316

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1C=C(O[C@H]2C[C@@]3(C)[C@@H]4CC[C@@H]5[C@]6(C[C@@]46C[C@@H](OC(C)=O)[C@]3(C)[C@@H]12)CC[C@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)C5(C)C)C(O)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C37H58O10/c1-18-13-21(30(42)33(5,6)43)46-22-14-34(7)24-10-9-23-32(3,4)25(47-31-29(41)28(40)20(39)16-44-31)11-12-36(23)17-37(24,36)15-26(45-19(2)38)35(34,8)27(18)22/h13,18,20,22-31,39-43H,9-12,14-17H2,1-8H3/t18-,20-,22+,23+,24+,25+,26-,27+,28+,29-,30?,31+,34+,35-,36-,37+/m1/s1

> <INCHI_KEY>
KTGOQQJJZLHPBH-DEHGPYGLSA-N

> <FORMULA>
C37H58O10

> <MOLECULAR_WEIGHT>
662.861

> <EXACT_MASS>
662.402998068

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
75.13752404587629

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3R,4R,5R,6S,10S,12S,13S,16R,18S,21R)-8-(1,2-dihydroxy-2-methylpropyl)-4,6,12,17,17-pentamethyl-18-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0^{1,21}.0^{4,12}.0^{5,10}.0^{16,21}]docos-7-en-3-yl acetate

> <JCHEM_LOGP>
1.922815773666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.80671802363938

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.138103873237723

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1537900561030883

> <JCHEM_POLAR_SURFACE_AREA>
155.14000000000001

> <JCHEM_REFRACTIVITY>
172.43590000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,4R,5R,6S,10S,12S,13S,16R,18S,21R)-8-(1,2-dihydroxy-2-methylpropyl)-4,6,12,17,17-pentamethyl-18-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0^{1,21}.0^{4,12}.0^{5,10}.0^{16,21}]docos-7-en-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       2.080  -3.609   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.612  -3.769   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.240  -5.175   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       4.516  -2.522   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.889  -1.116   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.357  -0.956   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.730   0.450   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.825  -0.796   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.198   0.610   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.706  -0.636   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.238  -0.477   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.865   0.930   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.397   1.090   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -5.025   2.496   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.120   3.743   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -4.748   5.149   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.279   5.309   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -6.907   6.715   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -7.184   4.062   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -8.715   4.222   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -6.556   2.656   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -7.460   1.409   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.961   2.176   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.346   2.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.538   3.657   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.429   2.017   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.475   3.263   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.006   3.103   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.634   1.697   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.166   1.537   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.689   3.001   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.309   2.569   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.644   1.800   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       8.108   2.277   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       9.253   1.247   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.717   1.724   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      11.863   0.694   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      11.036   3.231   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.543   2.912   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.530   3.550   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      11.355   4.737   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       8.934  -0.260   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.470  -0.737   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.151  -2.243   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.325   0.293   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.793   0.131   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.564  -1.202   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   46                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9   29                                             
CONECT    8    7    9                                                       
CONECT    9    8    7   10   26                                             
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   23                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   21                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   14   22                                                  
CONECT   22   21                                                            
CONECT   23   12   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23    9   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28    7   30                                                  
CONECT   30   29   31   32   46                                             
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   45                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   42                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40   41                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   38                                                            
CONECT   42   35   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   33   46                                                  
CONECT   46   45    5   30   47                                             
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₅₈O₁₀

Average Mass

662.8610 Da

Monoisotopic Mass

662.40300 Da

IUPAC Name

(1R,3R,4R,5R,6S,10S,12S,13S,16R,18S,21R)-8-(1,2-dihydroxy-2-methylpropyl)-4,6,12,17,17-pentamethyl-18-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0^{1,21}.0^{4,12}.0^{5,10}.0^{16,21}]docos-7-en-3-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1C=C(O[C@H]2C[C@@]3(C)[C@@H]4CC[C@@H]5[C@]6(C[C@@]46C[C@@H](OC(C)=O)[C@]3(C)[C@@H]12)CC[C@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)C5(C)C)C(O)C(C)(C)O

InChI Identifier

InChI=1S/C37H58O10/c1-18-13-21(30(42)33(5,6)43)46-22-14-34(7)24-10-9-23-32(3,4)25(47-31-29(41)28(40)20(39)16-44-31)11-12-36(23)17-37(24,36)15-26(45-19(2)38)35(34,8)27(18)22/h13,18,20,22-31,39-43H,9-12,14-17H2,1-8H3/t18-,20-,22+,23+,24+,25+,26-,27+,28+,29-,30?,31+,34+,35-,36-,37+/m1/s1

InChI Key

KTGOQQJJZLHPBH-DEHGPYGLSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Actaea cimicifuga	LOTUS Database	35616633

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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Cucurbitacin glycosides

Alternative Parents

Substituents

Cucurbitacin glycoside skeleton
Cycloartanol-skeleton
9b,19-cyclo-lanostane-skeleton
Cycloartane-skeleton
Triterpenoid
24-hydroxysteroid
Steroid ester
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid derivative
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	1.92	ChemAxon
pKa (Strongest Acidic)	12.14	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	155.14 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	172.44 m³·mol⁻¹	ChemAxon
Polarizability	75.14 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	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

58116313

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

118714767

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,3r,4r,5r,6s,10s,12s,13s,16r,18s,21r)-8-(1,2-dihydroxy-2-methylpropyl)-4,6,12,17,17-pentamethyl-18-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docos-7-en-3-yl acetate (NP0225316)

MOL for NP0225316 ((1r,3r,4r,5r,6s,10s,12s,13s,16r,18s,21r)-8-(1,2-dihydroxy-2-methylpropyl)-4,6,12,17,17-pentamethyl-18-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docos-7-en-3-yl acetate)

3D MOL for NP0225316 ((1r,3r,4r,5r,6s,10s,12s,13s,16r,18s,21r)-8-(1,2-dihydroxy-2-methylpropyl)-4,6,12,17,17-pentamethyl-18-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docos-7-en-3-yl acetate)

3D SDF for NP0225316 ((1r,3r,4r,5r,6s,10s,12s,13s,16r,18s,21r)-8-(1,2-dihydroxy-2-methylpropyl)-4,6,12,17,17-pentamethyl-18-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docos-7-en-3-yl acetate)

3D-SDF for NP0225316 ((1r,3r,4r,5r,6s,10s,12s,13s,16r,18s,21r)-8-(1,2-dihydroxy-2-methylpropyl)-4,6,12,17,17-pentamethyl-18-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docos-7-en-3-yl acetate)

PDB for NP0225316 ((1r,3r,4r,5r,6s,10s,12s,13s,16r,18s,21r)-8-(1,2-dihydroxy-2-methylpropyl)-4,6,12,17,17-pentamethyl-18-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docos-7-en-3-yl acetate)

3D PDB for NP0225316 ((1r,3r,4r,5r,6s,10s,12s,13s,16r,18s,21r)-8-(1,2-dihydroxy-2-methylpropyl)-4,6,12,17,17-pentamethyl-18-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docos-7-en-3-yl acetate)

SMILES for NP0225316 ((1r,3r,4r,5r,6s,10s,12s,13s,16r,18s,21r)-8-(1,2-dihydroxy-2-methylpropyl)-4,6,12,17,17-pentamethyl-18-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docos-7-en-3-yl acetate)

INCHI for NP0225316 ((1r,3r,4r,5r,6s,10s,12s,13s,16r,18s,21r)-8-(1,2-dihydroxy-2-methylpropyl)-4,6,12,17,17-pentamethyl-18-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docos-7-en-3-yl acetate)

Structure for NP0225316 ((1r,3r,4r,5r,6s,10s,12s,13s,16r,18s,21r)-8-(1,2-dihydroxy-2-methylpropyl)-4,6,12,17,17-pentamethyl-18-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docos-7-en-3-yl acetate)

3D Structure for NP0225316 ((1r,3r,4r,5r,6s,10s,12s,13s,16r,18s,21r)-8-(1,2-dihydroxy-2-methylpropyl)-4,6,12,17,17-pentamethyl-18-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxahexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docos-7-en-3-yl acetate)