NP-MRD: Showing NP-Card for (1s,9r,12r,15r,16s)-8-hydroxy-6-isopropyl-1,12-dimethyl-15-{[(2r,4s,5s,6s)-3,4,5-trihydroxy-6-({[(2r,4s,5s,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5,10-dioxatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-2,6-diene-4,11-dione (NP0179432)

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Record Information

Version

2.0

Created at

2022-09-03 17:37:26 UTC

Updated at

2022-09-03 17:37:26 UTC

NP-MRD ID

NP0179432

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,9r,12r,15r,16s)-8-hydroxy-6-isopropyl-1,12-dimethyl-15-{[(2r,4s,5s,6s)-3,4,5-trihydroxy-6-({[(2r,4s,5s,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5,10-dioxatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-2,6-diene-4,11-dione

Description

Nagilactoside E belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. (1s,9r,12r,15r,16s)-8-hydroxy-6-isopropyl-1,12-dimethyl-15-{[(2r,4s,5s,6s)-3,4,5-trihydroxy-6-({[(2r,4s,5s,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5,10-dioxatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-2,6-diene-4,11-dione is found in Nageia nagi. Based on a literature review very few articles have been published on Nagilactoside E.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032219372D          

 47 52  0  0  1  0            999 V2000
    3.9934   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3509   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9590    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509    1.0799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4561    1.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1794    1.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7925    2.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5771    2.1840    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1701    2.7575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9699    3.5579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5630    4.1314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3628    4.9318    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9559    5.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7491    5.2785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3421    5.8520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1419    6.6523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7350    7.2259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5348    8.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1278    8.5997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    6.9990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1212    7.5726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7283    6.1987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5215    5.9719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1353    5.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3355    4.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5696    5.1586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3694    5.9589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9766    4.5850    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1834    4.8119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1767    3.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5837    3.2112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4997    1.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    0.8250    0.0000 C   0  0  2  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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  4 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 28 37  1  0  0  0  0
 37 38  1  0  0  0  0
 25 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 23 43  1  0  0  0  0
 43 44  1  0  0  0  0
 21 45  1  0  0  0  0
  9 45  1  0  0  0  0
 45 46  1  1  0  0  0
 45 47  1  0  0  0  0
 47 13  1  6  0  0  0
 17 47  1  0  0  0  0
M  END

     RDKit          3D

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 46 88  1  0
 46 89  1  0
 46 90  1  0
 47 91  1  6
  8 55  1  0
M  END


  Mrv1652309032219372D          

 47 52  0  0  1  0            999 V2000
    3.9934   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3509   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9590    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3509    1.0799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4561    1.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1794    1.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7925    2.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5771    2.1840    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1701    2.7575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9699    3.5579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5630    4.1314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3628    4.9318    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9559    5.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7491    5.2785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3421    5.8520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1419    6.6523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7350    7.2259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5348    8.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1278    8.5997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    6.9990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1212    7.5726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7283    6.1987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5215    5.9719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1353    5.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3355    4.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5696    5.1586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3694    5.9589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9766    4.5850    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1834    4.8119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1767    3.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5837    3.2112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4997    1.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1355    0.8250    0.0000 C   0  0  2  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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  4 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 28 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 28 37  1  0  0  0  0
 37 38  1  0  0  0  0
 25 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 23 43  1  0  0  0  0
 43 44  1  0  0  0  0
 21 45  1  0  0  0  0
  9 45  1  0  0  0  0
 45 46  1  1  0  0  0
 45 47  1  0  0  0  0
 47 13  1  6  0  0  0
 17 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0179432

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1=C2C(O)[C@@H]3OC(=O)[C@]4(C)CC[C@@H](O[C@@H]5O[C@@H](CO[C@@H]6O[C@@H](CO)[C@@H](O)[C@H](O)C6O)[C@@H](O)[C@H](O)C5O)[C@@](C)([C@H]34)C2=CC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C31H44O16/c1-10(2)24-16-11(7-15(33)46-24)31(4)14(5-6-30(3)26(31)25(19(16)36)47-29(30)41)45-28-23(40)21(38)18(35)13(44-28)9-42-27-22(39)20(37)17(34)12(8-32)43-27/h7,10,12-14,17-23,25-28,32,34-40H,5-6,8-9H2,1-4H3/t12-,13-,14+,17+,18+,19?,20-,21-,22?,23?,25-,26+,27+,28-,30+,31-/m0/s1

> <INCHI_KEY>
HLCQNKQLAGJUPK-KAHMRSRISA-N

> <FORMULA>
C31H44O16

> <MOLECULAR_WEIGHT>
672.677

> <EXACT_MASS>
672.262935337

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
65.0214470599411

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,9R,12R,15R,16S)-8-hydroxy-1,12-dimethyl-6-(propan-2-yl)-15-{[(2R,4S,5S,6S)-3,4,5-trihydroxy-6-({[(2R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5,10-dioxatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-2,6-diene-4,11-dione

> <JCHEM_LOGP>
-2.5097922150000005

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.40264636397114

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.89692629046766

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083422322401

> <JCHEM_POLAR_SURFACE_AREA>
251.35999999999996

> <JCHEM_REFRACTIVITY>
154.23690000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,9R,12R,15R,16S)-8-hydroxy-6-isopropyl-1,12-dimethyl-15-{[(2R,4S,5S,6S)-3,4,5-trihydroxy-6-({[(2R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5,10-dioxatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-2,6-diene-4,11-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       7.454  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.121  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.787  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       7.454   0.000   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.788   2.310   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.453  -0.770   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.453  -2.310   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.120  -0.000   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.655  -0.476   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.250   0.770   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.790   0.770   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.655   2.016   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.851   2.336   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.335   3.522   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.479   4.553   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.944   4.077   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.051   5.147   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.677   6.641   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.784   7.712   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.411   9.206   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.518  10.277   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.998   9.853   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.105  10.924   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       7.732  12.418   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       8.839  13.488   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.465  14.982   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       9.572  16.053   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      10.319  13.065   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      11.426  14.135   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      10.693  11.571   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      12.174  11.147   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       9.586  10.500   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       9.960   9.006   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.930   9.629   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.556  11.123   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.823   8.559   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.342   8.982   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       2.197   7.065   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       1.090   5.994   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       3.453   2.310   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.666   3.259   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.120   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   45                                                  
CONECT   10    9    4   11                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   47                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19   47                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   45                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   43                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   39                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   37                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   28   38                                                  
CONECT   38   37                                                            
CONECT   39   25   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   23   44                                                  
CONECT   44   43                                                            
CONECT   45   21    9   46   47                                             
CONECT   46   45                                                            
CONECT   47   45   13   17                                                  
MASTER        0    0    0    0    0    0    0    0   47    0  104    0
END

View in JSmol

Synonyms

Value	Source
Nagilactoside a-1-O-glucopyranosyl-1-6-glucopyranoside	MeSH

Chemical Formula

C₃₁H₄₄O₁₆

Average Mass

672.6770 Da

Monoisotopic Mass

672.26294 Da

IUPAC Name

(1S,9R,12R,15R,16S)-8-hydroxy-1,12-dimethyl-6-(propan-2-yl)-15-{[(2R,4S,5S,6S)-3,4,5-trihydroxy-6-({[(2R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5,10-dioxatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-2,6-diene-4,11-dione

Traditional Name

(1S,9R,12R,15R,16S)-8-hydroxy-6-isopropyl-1,12-dimethyl-15-{[(2R,4S,5S,6S)-3,4,5-trihydroxy-6-({[(2R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5,10-dioxatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-2,6-diene-4,11-dione

CAS Registry Number

Not Available

SMILES

CC(C)C1=C2C(O)[C@@H]3OC(=O)[C@]4(C)CC[C@@H](O[C@@H]5O[C@@H](CO[C@@H]6O[C@@H](CO)[C@@H](O)[C@H](O)C6O)[C@@H](O)[C@H](O)C5O)[C@@](C)([C@H]34)C2=CC(=O)O1

InChI Identifier

InChI=1S/C31H44O16/c1-10(2)24-16-11(7-15(33)46-24)31(4)14(5-6-30(3)26(31)25(19(16)36)47-29(30)41)45-28-23(40)21(38)18(35)13(44-28)9-42-27-22(39)20(37)17(34)12(8-32)43-27/h7,10,12-14,17-23,25-28,32,34-40H,5-6,8-9H2,1-4H3/t12-,13-,14+,17+,18+,19?,20-,21-,22?,23?,25-,26+,27+,28-,30+,31-/m0/s1

InChI Key

HLCQNKQLAGJUPK-KAHMRSRISA-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
Nageia nagi	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Not Available

Direct Parent

Naphthopyrans

Alternative Parents

Substituents

Naphthopyran
Disaccharide
Glycosyl compound
O-glycosyl compound
Naphthalene
Pyranone
Gamma butyrolactone
Pyran
Oxane
Heteroaromatic compound
Oxolane
Secondary alcohol
Lactone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Oxacycle
Acetal
Carboxylic acid derivative
Polyol
Primary alcohol
Organooxygen compound
Organic oxygen compound
Alcohol
Carbonyl group
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	-2.5	ChemAxon
pKa (Strongest Acidic)	11.9	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	251.36 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	154.24 m³·mol⁻¹	ChemAxon
Polarizability	65.02 Å³	ChemAxon
Number of Rings	6	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

101927624

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,9r,12r,15r,16s)-8-hydroxy-6-isopropyl-1,12-dimethyl-15-{[(2r,4s,5s,6s)-3,4,5-trihydroxy-6-({[(2r,4s,5s,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5,10-dioxatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-2,6-diene-4,11-dione (NP0179432)

MOL for NP0179432 ((1s,9r,12r,15r,16s)-8-hydroxy-6-isopropyl-1,12-dimethyl-15-{[(2r,4s,5s,6s)-3,4,5-trihydroxy-6-({[(2r,4s,5s,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5,10-dioxatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-2,6-diene-4,11-dione)

3D MOL for NP0179432 ((1s,9r,12r,15r,16s)-8-hydroxy-6-isopropyl-1,12-dimethyl-15-{[(2r,4s,5s,6s)-3,4,5-trihydroxy-6-({[(2r,4s,5s,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5,10-dioxatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-2,6-diene-4,11-dione)

3D SDF for NP0179432 ((1s,9r,12r,15r,16s)-8-hydroxy-6-isopropyl-1,12-dimethyl-15-{[(2r,4s,5s,6s)-3,4,5-trihydroxy-6-({[(2r,4s,5s,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5,10-dioxatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-2,6-diene-4,11-dione)

3D-SDF for NP0179432 ((1s,9r,12r,15r,16s)-8-hydroxy-6-isopropyl-1,12-dimethyl-15-{[(2r,4s,5s,6s)-3,4,5-trihydroxy-6-({[(2r,4s,5s,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5,10-dioxatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-2,6-diene-4,11-dione)

PDB for NP0179432 ((1s,9r,12r,15r,16s)-8-hydroxy-6-isopropyl-1,12-dimethyl-15-{[(2r,4s,5s,6s)-3,4,5-trihydroxy-6-({[(2r,4s,5s,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5,10-dioxatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-2,6-diene-4,11-dione)

3D PDB for NP0179432 ((1s,9r,12r,15r,16s)-8-hydroxy-6-isopropyl-1,12-dimethyl-15-{[(2r,4s,5s,6s)-3,4,5-trihydroxy-6-({[(2r,4s,5s,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5,10-dioxatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-2,6-diene-4,11-dione)

SMILES for NP0179432 ((1s,9r,12r,15r,16s)-8-hydroxy-6-isopropyl-1,12-dimethyl-15-{[(2r,4s,5s,6s)-3,4,5-trihydroxy-6-({[(2r,4s,5s,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5,10-dioxatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-2,6-diene-4,11-dione)

INCHI for NP0179432 ((1s,9r,12r,15r,16s)-8-hydroxy-6-isopropyl-1,12-dimethyl-15-{[(2r,4s,5s,6s)-3,4,5-trihydroxy-6-({[(2r,4s,5s,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5,10-dioxatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-2,6-diene-4,11-dione)

Structure for NP0179432 ((1s,9r,12r,15r,16s)-8-hydroxy-6-isopropyl-1,12-dimethyl-15-{[(2r,4s,5s,6s)-3,4,5-trihydroxy-6-({[(2r,4s,5s,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5,10-dioxatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-2,6-diene-4,11-dione)

3D Structure for NP0179432 ((1s,9r,12r,15r,16s)-8-hydroxy-6-isopropyl-1,12-dimethyl-15-{[(2r,4s,5s,6s)-3,4,5-trihydroxy-6-({[(2r,4s,5s,6s)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5,10-dioxatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-2,6-diene-4,11-dione)