NP-MRD: Showing NP-Card for 1,2,6,6,10-pentamethyl-18-(3-methylbut-2-en-1-yl)-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-17,21-dioxapentacyclo[12.8.0.0²,¹¹.0⁵,¹⁰.0¹⁵,¹⁹]docos-15(19)-ene-16,22-dione (NP0169087)

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Record Information

Version

2.0

Created at

2022-09-03 04:58:54 UTC

Updated at

2022-09-03 04:58:54 UTC

NP-MRD ID

NP0169087

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,2,6,6,10-pentamethyl-18-(3-methylbut-2-en-1-yl)-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-17,21-dioxapentacyclo[12.8.0.0²,¹¹.0⁵,¹⁰.0¹⁵,¹⁹]docos-15(19)-ene-16,22-dione

Description

1,2,6,6,10-Pentamethyl-18-(3-methylbut-2-en-1-yl)-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-17,21-dioxapentacyclo[12.8.0.0²,¹¹.0⁵,¹⁰.0¹⁵,¹⁹]Docos-15(19)-ene-16,22-dione belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. 1,2,6,6,10-pentamethyl-18-(3-methylbut-2-en-1-yl)-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-17,21-dioxapentacyclo[12.8.0.0²,¹¹.0⁵,¹⁰.0¹⁵,¹⁹]docos-15(19)-ene-16,22-dione is found in Colubrina elliptica. Based on a literature review very few articles have been published on 1,2,6,6,10-pentamethyl-18-(3-methylbut-2-en-1-yl)-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-17,21-dioxapentacyclo[12.8.0.0²,¹¹.0⁵,¹⁰.0¹⁵,¹⁹]Docos-15(19)-ene-16,22-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032206582D          

 56 62  0  0  0  0            999 V2000
   13.0274   -0.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3283   -0.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3579   -1.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5994   -0.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9002   -0.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1714   -0.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0557    0.4039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2431    0.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8806    1.2874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8565   -0.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4303   -0.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3245   -1.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6189   -2.0211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8447   -1.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2519   -2.3096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5850   -0.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0843   -1.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0353   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6618    0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8380    0.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3877   -0.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5639   -0.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0142    0.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1904    0.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3666    0.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9163   -0.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0925    0.0045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7190    0.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8952    0.7844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6979    1.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2476    0.8731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5763    0.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0266    0.2262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8504    0.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3007   -0.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2239    1.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0477    1.0505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7736    1.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1471    2.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9498    1.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4995    2.3443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9720    2.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7958    2.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2461    2.8582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1693    1.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9931    1.3870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2898   -0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5005   -1.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3892   -1.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1136   -0.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4871   -1.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3109   -1.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7612   -0.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6310   -1.7231    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  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  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  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 33 41  1  0  0  0  0
 41 42  1  0  0  0  0
 30 43  1  0  0  0  0
 43 44  1  0  0  0  0
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 28 47  1  0  0  0  0
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 16 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END

     RDKit          3D

120126  0  0  0  0  0  0  0  0999 V2000
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    5.5218    2.8000   -1.3533 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309032206582D          

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M  END
> <DATABASE_ID>
NP0169087

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OCC2OC(OC3CCC4(C)C(CCC5(C)C4CCC4C6=C(COC(=O)C54C)C(CC=C(C)C)OC6=O)C3(C)C)C(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C42H64O14/c1-19(2)9-11-23-21-17-52-38(50)42(8)22(28(21)35(49)54-23)10-12-26-40(6)15-14-27(39(4,5)25(40)13-16-41(26,42)7)56-37-34(48)32(46)30(44)24(55-37)18-51-36-33(47)31(45)29(43)20(3)53-36/h9,20,22-27,29-34,36-37,43-48H,10-18H2,1-8H3

> <INCHI_KEY>
MRRXLUATSGZGMZ-UHFFFAOYSA-N

> <FORMULA>
C42H64O14

> <MOLECULAR_WEIGHT>
792.96

> <EXACT_MASS>
792.429606741

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
87.06833468573427

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,6,6,10-pentamethyl-18-(3-methylbut-2-en-1-yl)-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-17,21-dioxapentacyclo[12.8.0.0^{2,11}.0^{5,10}.0^{15,19}]docos-15(19)-ene-16,22-dione

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
3.109715656000001

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.313831168608015

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.847733154244183

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121823516836606

> <JCHEM_POLAR_SURFACE_AREA>
210.89999999999998

> <JCHEM_REFRACTIVITY>
199.3700000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,6,6,10-pentamethyl-18-(3-methylbut-2-en-1-yl)-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-17,21-dioxapentacyclo[12.8.0.0^{2,11}.0^{5,10}.0^{15,19}]docos-15(19)-ene-16,22-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      24.318  -0.579   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      23.013  -1.396   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      23.068  -2.935   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.652  -0.675   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.347  -1.492   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.987  -0.771   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      18.771   0.754   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      17.254   1.020   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      16.577   2.403   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      16.532  -0.341   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.603  -1.448   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.406  -2.975   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      16.089  -3.773   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      14.643  -3.240   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      13.537  -4.311   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      14.159  -1.779   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.224  -3.003   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.999  -0.488   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.302   0.885   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.764   0.968   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.924  -0.323   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.386  -0.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.227   1.050   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.689   1.133   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.151   1.216   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.310  -0.074   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.773   0.008   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.075   1.382   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.538   1.464   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.840   2.837   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.303   2.920   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.462   1.630   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.076   1.713   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.916   0.422   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -3.454   0.505   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.295  -0.785   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.151   1.878   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -5.689   1.961   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -3.311   3.168   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -4.008   4.542   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -1.773   3.086   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -0.932   4.376   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       3.681   4.128   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       2.984   5.501   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       5.219   4.045   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       6.059   5.335   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       5.916   2.672   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       7.454   2.589   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       8.008  -1.448   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.534  -1.896   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       8.193  -2.976   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       9.545  -1.530   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      10.243  -2.903   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      11.780  -2.986   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      12.621  -1.696   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      12.378  -3.217   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   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   18                                                  
CONECT   11   10    6   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18   55                                             
CONECT   17   16                                                            
CONECT   18   16   10   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   55                                                  
CONECT   22   21   23   24   52                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   49                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   47                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   43                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   41                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   33   42                                                  
CONECT   42   41                                                            
CONECT   43   30   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   28   48                                                  
CONECT   48   47                                                            
CONECT   49   26   50   51   52                                             
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   49   22   53                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   21   16   56                                             
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  124    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₆₄O₁₄

Average Mass

792.9600 Da

Monoisotopic Mass

792.42961 Da

IUPAC Name

1,2,6,6,10-pentamethyl-18-(3-methylbut-2-en-1-yl)-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-17,21-dioxapentacyclo[12.8.0.0^{2,11}.0^{5,10}.0^{15,19}]docos-15(19)-ene-16,22-dione

Traditional Name

1,2,6,6,10-pentamethyl-18-(3-methylbut-2-en-1-yl)-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-17,21-dioxapentacyclo[12.8.0.0^{2,11}.0^{5,10}.0^{15,19}]docos-15(19)-ene-16,22-dione

CAS Registry Number

Not Available

SMILES

CC1OC(OCC2OC(OC3CCC4(C)C(CCC5(C)C4CCC4C6=C(COC(=O)C54C)C(CC=C(C)C)OC6=O)C3(C)C)C(O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C42H64O14/c1-19(2)9-11-23-21-17-52-38(50)42(8)22(28(21)35(49)54-23)10-12-26-40(6)15-14-27(39(4,5)25(40)13-16-41(26,42)7)56-37-34(48)32(46)30(44)24(55-37)18-51-36-33(47)31(45)29(43)20(3)53-36/h9,20,22-27,29-34,36-37,43-48H,10-18H2,1-8H3

InChI Key

MRRXLUATSGZGMZ-UHFFFAOYSA-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
Colubrina elliptica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Diterpene lactone
Diterpenoid
Disaccharide
Glycosyl compound
O-glycosyl compound
2-furanone
Dicarboxylic acid or derivatives
Oxane
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Secondary alcohol
Lactone
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid derivative
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
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	2.96	ALOGPS
logP	3.11	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	11.85	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	210.9 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	199.37 m³·mol⁻¹	ChemAxon
Polarizability	87.07 Å³	ChemAxon
Number of Rings	7	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

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

162847241

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1,2,6,6,10-pentamethyl-18-(3-methylbut-2-en-1-yl)-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-17,21-dioxapentacyclo[12.8.0.0²,¹¹.0⁵,¹⁰.0¹⁵,¹⁹]docos-15(19)-ene-16,22-dione (NP0169087)

MOL for NP0169087 (1,2,6,6,10-pentamethyl-18-(3-methylbut-2-en-1-yl)-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-17,21-dioxapentacyclo[12.8.0.0²,¹¹.0⁵,¹⁰.0¹⁵,¹⁹]docos-15(19)-ene-16,22-dione)

3D MOL for NP0169087 (1,2,6,6,10-pentamethyl-18-(3-methylbut-2-en-1-yl)-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-17,21-dioxapentacyclo[12.8.0.0²,¹¹.0⁵,¹⁰.0¹⁵,¹⁹]docos-15(19)-ene-16,22-dione)

3D SDF for NP0169087 (1,2,6,6,10-pentamethyl-18-(3-methylbut-2-en-1-yl)-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-17,21-dioxapentacyclo[12.8.0.0²,¹¹.0⁵,¹⁰.0¹⁵,¹⁹]docos-15(19)-ene-16,22-dione)

3D-SDF for NP0169087 (1,2,6,6,10-pentamethyl-18-(3-methylbut-2-en-1-yl)-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-17,21-dioxapentacyclo[12.8.0.0²,¹¹.0⁵,¹⁰.0¹⁵,¹⁹]docos-15(19)-ene-16,22-dione)

PDB for NP0169087 (1,2,6,6,10-pentamethyl-18-(3-methylbut-2-en-1-yl)-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-17,21-dioxapentacyclo[12.8.0.0²,¹¹.0⁵,¹⁰.0¹⁵,¹⁹]docos-15(19)-ene-16,22-dione)

3D PDB for NP0169087 (1,2,6,6,10-pentamethyl-18-(3-methylbut-2-en-1-yl)-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-17,21-dioxapentacyclo[12.8.0.0²,¹¹.0⁵,¹⁰.0¹⁵,¹⁹]docos-15(19)-ene-16,22-dione)

SMILES for NP0169087 (1,2,6,6,10-pentamethyl-18-(3-methylbut-2-en-1-yl)-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-17,21-dioxapentacyclo[12.8.0.0²,¹¹.0⁵,¹⁰.0¹⁵,¹⁹]docos-15(19)-ene-16,22-dione)

INCHI for NP0169087 (1,2,6,6,10-pentamethyl-18-(3-methylbut-2-en-1-yl)-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-17,21-dioxapentacyclo[12.8.0.0²,¹¹.0⁵,¹⁰.0¹⁵,¹⁹]docos-15(19)-ene-16,22-dione)

Structure for NP0169087 (1,2,6,6,10-pentamethyl-18-(3-methylbut-2-en-1-yl)-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-17,21-dioxapentacyclo[12.8.0.0²,¹¹.0⁵,¹⁰.0¹⁵,¹⁹]docos-15(19)-ene-16,22-dione)

3D Structure for NP0169087 (1,2,6,6,10-pentamethyl-18-(3-methylbut-2-en-1-yl)-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-17,21-dioxapentacyclo[12.8.0.0²,¹¹.0⁵,¹⁰.0¹⁵,¹⁹]docos-15(19)-ene-16,22-dione)