NP-MRD: Showing NP-Card for (1s,3s,4s,6s,7s,8r,11s,12s,15r,16r)-4-hydroxy-7,12,16-trimethyl-15-[(2r)-6-methylhept-5-en-2-yl]-6-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylic acid (NP0155440)

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Record Information

Version

2.0

Created at

2022-09-02 12:29:46 UTC

Updated at

2022-09-02 12:29:46 UTC

NP-MRD ID

NP0155440

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,3s,4s,6s,7s,8r,11s,12s,15r,16r)-4-hydroxy-7,12,16-trimethyl-15-[(2r)-6-methylhept-5-en-2-yl]-6-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylic acid

Description

(1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-4-hydroxy-7,12,16-trimethyl-15-[(2R)-6-methylhept-5-en-2-yl]-6-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecane-7-carboxylic acid 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. (1s,3s,4s,6s,7s,8r,11s,12s,15r,16r)-4-hydroxy-7,12,16-trimethyl-15-[(2r)-6-methylhept-5-en-2-yl]-6-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylic acid is found in Combretum molle. Based on a literature review very few articles have been published on (1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-4-hydroxy-7,12,16-trimethyl-15-[(2R)-6-methylhept-5-en-2-yl]-6-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecane-7-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022214292D          

 43 48  0  0  1  0            999 V2000
    9.2773    2.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4601    2.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9537    1.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1492    3.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3319    3.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256    2.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083    2.8554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6974    3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020    2.2041    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7313    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971    1.4549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1995    0.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850    1.3097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3047    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608    1.0193    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1486    0.8741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4327    0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352    0.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6168    1.5048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.9895    3.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411    1.7952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5214    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532    1.9404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3335    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774    2.2309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0373    2.9732    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
  2  4  2  0  0  0  0
  4  5  1  0  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  7  1  1  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
 12 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  6  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  1  0  0  0
 25 24  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 25 32  1  0  0  0  0
 32 33  1  1  0  0  0
 23 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  6  0  0  0
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 17 37  1  0  0  0  0
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 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
  9 42  1  0  0  0  0
 12 42  1  0  0  0  0
 42 43  1  1  0  0  0
M  END

     RDKit          3D

 99104  0  0  0  0  0  0  0  0999 V2000
    9.2257    0.3753   -1.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2367    0.4348   -2.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9391    0.4826   -2.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4939    0.4747   -1.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 51  1  0
  5 52  1  0
  4 50  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  3 47  1  0
  3 48  1  0
  3 49  1  0
  9 59  1  1
 10 60  1  0
 10 61  1  0
 11 62  1  0
 11 63  1  0
 13 64  1  0
 13 65  1  0
 13 66  1  0
 14 67  1  6
 15 68  1  0
 15 69  1  0
 16 70  1  0
 16 71  1  0
 17 72  1  1
 38 91  1  0
 38 92  1  0
 40 93  1  0
 40 94  1  0
 41 95  1  0
 41 96  1  0
 43 97  1  0
 43 98  1  0
 43 99  1  0
 35 89  1  6
 36 90  1  0
 34 87  1  0
 34 88  1  0
 23 77  1  1
 25 78  1  1
 27 79  1  0
 27 80  1  0
 28 81  1  6
 29 82  1  0
 30 83  1  1
 31 84  1  0
 32 85  1  1
 33 86  1  0
 19 73  1  0
 19 74  1  0
 19 75  1  0
 22 76  1  0
M  END


  Mrv1652309022214292D          

 43 48  0  0  1  0            999 V2000
    9.2773    2.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4601    2.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9537    1.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1492    3.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3319    3.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256    2.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083    2.8554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6974    3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020    2.2041    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7313    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971    1.4549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1995    0.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850    1.3097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3047    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608    1.0193    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1486    0.8741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4327    0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352    0.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    0.8706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4372   -0.3651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168    1.5048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1953    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7271    1.9903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5392    1.8451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0711    2.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7908    3.2517    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3226    3.8824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9786    3.3969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6983    4.1728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4468    2.7662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3653    2.9114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    2.4259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9895    3.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411    1.7952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5214    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532    1.9404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3335    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774    2.2309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0373    2.9732    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
  2  4  2  0  0  0  0
  4  5  1  0  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  7  1  1  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
 12 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  6  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  1  0  0  0
 25 24  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 25 32  1  0  0  0  0
 32 33  1  1  0  0  0
 23 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 17 37  1  0  0  0  0
 37 38  1  1  0  0  0
 39 38  1  1  0  0  0
 14 39  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
  9 42  1  0  0  0  0
 12 42  1  0  0  0  0
 42 43  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0155440

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)[C@@H](O)C[C@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)[C@@]4(C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H56O8/c1-19(2)8-7-9-20(3)21-12-13-32(5)23-10-11-24-33(6,30(40)41)26(43-29-28(39)27(38)22(36)17-42-29)16-25(37)35(24)18-34(23,35)15-14-31(21,32)4/h8,20-29,36-39H,7,9-18H2,1-6H3,(H,40,41)/t20-,21-,22-,23+,24+,25+,26+,27+,28-,29+,31-,32+,33+,34+,35-/m1/s1

> <INCHI_KEY>
IMYPGBZBLDLUEO-SPYPWFITSA-N

> <FORMULA>
C35H56O8

> <MOLECULAR_WEIGHT>
604.825

> <EXACT_MASS>
604.397518763

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
70.4791003335064

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-4-hydroxy-7,12,16-trimethyl-15-[(2R)-6-methylhept-5-en-2-yl]-6-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecane-7-carboxylic acid

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
4.295249201666666

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.244329415555995

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.244277105328381

> <JCHEM_PKA_STRONGEST_BASIC>
-2.978885122751346

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
161.67309999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-4-hydroxy-7,12,16-trimethyl-15-[(2R)-6-methylhept-5-en-2-yl]-6-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecane-7-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      17.318   4.487   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.792   4.698   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.847   3.482   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.212   6.125   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.686   6.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.741   5.119   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.216   5.330   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.635   6.757   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.270   4.114   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.698   2.635   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.424   1.771   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.208   2.716   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.839   1.221   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.692   2.445   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.169   0.996   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.653   0.725   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.660   1.903   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.144   1.632   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.674   0.186   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.812   0.858   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.523   1.625   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.816  -0.682   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.151   2.809   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.365   2.538   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.357   3.715   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.873   3.444   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.866   4.621   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.343   6.070   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.335   7.247   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.827   6.341   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.304   7.789   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.834   5.164   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.682   5.435   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.675   4.257   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.191   4.528   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.714   5.977   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.183   3.351   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.707   4.799   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.699   3.622   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.222   5.071   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.738   5.342   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.731   4.164   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.403   5.550   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                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   42                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   42                                             
CONECT   13   12                                                            
CONECT   14   12   15   39                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   37                                                  
CONECT   18   17   19   20   23                                             
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   18   24   34                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   32                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   25   33                                                  
CONECT   33   32                                                            
CONECT   34   23   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   17   38   39                                             
CONECT   38   37   39                                                       
CONECT   39   38   14   37   40                                             
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41    9   12   43                                             
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   96    0
END

View in JSmol

Synonyms

Value	Source
(1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-4-Hydroxy-7,12,16-trimethyl-15-[(2R)-6-methylhept-5-en-2-yl]-6-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0,.0,.0,]octadecane-7-carboxylate	Generator

Chemical Formula

C₃₅H₅₆O₈

Average Mass

604.8250 Da

Monoisotopic Mass

604.39752 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)[C@@H](O)C[C@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)[C@@]4(C)C(O)=O

InChI Identifier

InChI=1S/C35H56O8/c1-19(2)8-7-9-20(3)21-12-13-32(5)23-10-11-24-33(6,30(40)41)26(43-29-28(39)27(38)22(36)17-42-29)16-25(37)35(24)18-34(23,35)15-14-31(21,32)4/h8,20-29,36-39H,7,9-18H2,1-6H3,(H,40,41)/t20-,21-,22-,23+,24+,25+,26+,27+,28-,29+,31-,32+,33+,34+,35-/m1/s1

InChI Key

IMYPGBZBLDLUEO-SPYPWFITSA-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
Combretum molle	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
Steroid acid
4-carboxy steroid
1-hydroxysteroid
11-hydroxysteroid
11-beta-hydroxysteroid
15-hydroxysteroid
Hydroxysteroid
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Cyclic alcohol
Secondary alcohol
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Polyol
Oxacycle
Acetal
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
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	3.99	ALOGPS
logP	4.3	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	4.24	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	136.68 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	161.67 m³·mol⁻¹	ChemAxon
Polarizability	70.48 Å³	ChemAxon
Number of Rings	6	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14189862

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,3s,4s,6s,7s,8r,11s,12s,15r,16r)-4-hydroxy-7,12,16-trimethyl-15-[(2r)-6-methylhept-5-en-2-yl]-6-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylic acid (NP0155440)

MOL for NP0155440 ((1s,3s,4s,6s,7s,8r,11s,12s,15r,16r)-4-hydroxy-7,12,16-trimethyl-15-[(2r)-6-methylhept-5-en-2-yl]-6-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylic acid)

3D MOL for NP0155440 ((1s,3s,4s,6s,7s,8r,11s,12s,15r,16r)-4-hydroxy-7,12,16-trimethyl-15-[(2r)-6-methylhept-5-en-2-yl]-6-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylic acid)

3D SDF for NP0155440 ((1s,3s,4s,6s,7s,8r,11s,12s,15r,16r)-4-hydroxy-7,12,16-trimethyl-15-[(2r)-6-methylhept-5-en-2-yl]-6-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylic acid)

3D-SDF for NP0155440 ((1s,3s,4s,6s,7s,8r,11s,12s,15r,16r)-4-hydroxy-7,12,16-trimethyl-15-[(2r)-6-methylhept-5-en-2-yl]-6-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylic acid)

PDB for NP0155440 ((1s,3s,4s,6s,7s,8r,11s,12s,15r,16r)-4-hydroxy-7,12,16-trimethyl-15-[(2r)-6-methylhept-5-en-2-yl]-6-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylic acid)

3D PDB for NP0155440 ((1s,3s,4s,6s,7s,8r,11s,12s,15r,16r)-4-hydroxy-7,12,16-trimethyl-15-[(2r)-6-methylhept-5-en-2-yl]-6-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylic acid)

SMILES for NP0155440 ((1s,3s,4s,6s,7s,8r,11s,12s,15r,16r)-4-hydroxy-7,12,16-trimethyl-15-[(2r)-6-methylhept-5-en-2-yl]-6-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylic acid)

INCHI for NP0155440 ((1s,3s,4s,6s,7s,8r,11s,12s,15r,16r)-4-hydroxy-7,12,16-trimethyl-15-[(2r)-6-methylhept-5-en-2-yl]-6-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylic acid)

Structure for NP0155440 ((1s,3s,4s,6s,7s,8r,11s,12s,15r,16r)-4-hydroxy-7,12,16-trimethyl-15-[(2r)-6-methylhept-5-en-2-yl]-6-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylic acid)

3D Structure for NP0155440 ((1s,3s,4s,6s,7s,8r,11s,12s,15r,16r)-4-hydroxy-7,12,16-trimethyl-15-[(2r)-6-methylhept-5-en-2-yl]-6-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylic acid)