NP-MRD: Showing NP-Card for (2s,3r,4s,5s,6r)-2-{[(2s,3r,4r,5r,6s)-2-{[(3s)-5-[(1s,2r,4as,5r,8ar)-2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-hexahydro-1h-naphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-6-methyloxane-3,4,5-triol (NP0221775)

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Record Information

Version

2.0

Created at

2022-09-05 23:26:10 UTC

Updated at

2022-09-05 23:26:11 UTC

NP-MRD ID

NP0221775

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,4s,5s,6r)-2-{[(2s,3r,4r,5r,6s)-2-{[(3s)-5-[(1s,2r,4as,5r,8ar)-2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-hexahydro-1h-naphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

Description

(5Beta,9alpha,10alpha,13S)-13-[2-O-(6-Deoxy-beta-D-glucopyranosyl)-alpha-L-rhamnopyranosyloxy]labda-14-ene-8,18-diol belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review very few articles have been published on (5beta,9alpha,10alpha,13S)-13-[2-O-(6-Deoxy-beta-D-glucopyranosyl)-alpha-L-rhamnopyranosyloxy]labda-14-ene-8,18-diol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062201262D          

 43 46  0  0  1  0            999 V2000
    3.3809   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3184   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.4323   -2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980   -1.0942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  6  0  0  0
  8 11  1  0  0  0  0
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  7 21  1  0  0  0  0
 13 21  1  0  0  0  0
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 40 41  1  6  0  0  0
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 34 42  1  0  0  0  0
 42 43  1  1  0  0  0
M  END

     RDKit          3D

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 22 78  1  0
  2 46  1  0
  1 44  1  0
  1 45  1  0
 42 98  1  6
 43 99  1  0
 40 96  1  1
 41 97  1  0
 38 94  1  6
 39 95  1  0
M  END


  Mrv1652309062201262D          

 43 46  0  0  1  0            999 V2000
    3.3809   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3184   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4323   -2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980   -1.0942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3276    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1060    1.4072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -8.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  6  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  6  0  0  0
 16 17  1  0  0  0  0
 14 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
  7 21  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  6  0  0  0
  3 23  1  1  0  0  0
 24 23  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  1  1  0  0  0
 34 33  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 34 42  1  0  0  0  0
 42 43  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0221775

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](C)O[C@H]2O[C@@](C)(CC[C@@H]2[C@](C)(O)CC[C@@H]3[C@](C)(CO)CCC[C@@]23C)C=C)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C32H56O11/c1-8-30(5,14-10-20-31(6)13-9-12-29(4,16-33)19(31)11-15-32(20,7)39)43-28-26(24(37)22(35)18(3)41-28)42-27-25(38)23(36)21(34)17(2)40-27/h8,17-28,33-39H,1,9-16H2,2-7H3/t17-,18+,19-,20+,21-,22+,23+,24-,25-,26-,27+,28+,29+,30-,31-,32-/m1/s1

> <INCHI_KEY>
NCZCGOGOVSPXMD-HWXBOJIMSA-N

> <FORMULA>
C32H56O11

> <MOLECULAR_WEIGHT>
616.789

> <EXACT_MASS>
616.382262623

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
66.94101044274596

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2S,3R,4R,5R,6S)-2-{[(3S)-5-[(1S,2R,4aS,5R,8aR)-2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-decahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <JCHEM_LOGP>
1.6082356743333337

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.74570844690859

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.110783226044594

> <JCHEM_PKA_STRONGEST_BASIC>
-0.39425406807543906

> <JCHEM_POLAR_SURFACE_AREA>
178.53

> <JCHEM_REFRACTIVITY>
156.4968

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2S,3R,4R,5R,6S)-2-{[(3S)-5-[(1S,2R,4aS,5R,8aR)-2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <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       6.311  -5.596   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.541  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.461  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.807  -3.757   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.183  -2.043   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.345   1.180   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.325   1.180   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.798   2.627   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.001  -8.470   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.668  -8.470   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.336  -8.470   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.002 -10.780   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       9.336 -11.550   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.668 -13.090   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.335 -10.780   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.001 -13.090   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.335 -13.860   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.335 -15.400   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.001 -17.710   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.667 -15.400   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.334 -16.170   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       1.334 -13.090   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5   23                                             
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   21                                                  
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   21                                                  
CONECT   14   13   15   16   18                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16                                                            
CONECT   18   14   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20    7   13   22                                             
CONECT   22   21                                                            
CONECT   23    3   24                                                       
CONECT   24   23   25   32                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   24   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   42                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   34   43                                                  
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   92    0
END

View in JSmol

Synonyms

Value	Source
(5b,9a,10a,13S)-13-[2-O-(6-Deoxy-b-D-glucopyranosyl)-a-L-rhamnopyranosyloxy]labda-14-ene-8,18-diol	Generator
(5Β,9α,10α,13S)-13-[2-O-(6-deoxy-β-D-glucopyranosyl)-α-L-rhamnopyranosyloxy]labda-14-ene-8,18-diol	Generator

Chemical Formula

C₃₂H₅₆O₁₁

Average Mass

616.7890 Da

Monoisotopic Mass

616.38226 Da

IUPAC Name

(2S,3R,4S,5S,6R)-2-{[(2S,3R,4R,5R,6S)-2-{[(3S)-5-[(1S,2R,4aS,5R,8aR)-2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-decahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

Traditional Name

(2S,3R,4S,5S,6R)-2-{[(2S,3R,4R,5R,6S)-2-{[(3S)-5-[(1S,2R,4aS,5R,8aR)-2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

C[C@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](C)O[C@H]2O[C@@](C)(CC[C@@H]2[C@](C)(O)CC[C@@H]3[C@](C)(CO)CCC[C@@]23C)C=C)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C32H56O11/c1-8-30(5,14-10-20-31(6)13-9-12-29(4,16-33)19(31)11-15-32(20,7)39)43-28-26(24(37)22(35)18(3)41-28)42-27-25(38)23(36)21(34)17(2)40-27/h8,17-28,33-39H,1,9-16H2,2-7H3/t17-,18+,19-,20+,21-,22+,23+,24-,25-,26-,27+,28+,29+,30-,31-,32-/m1/s1

InChI Key

NCZCGOGOVSPXMD-HWXBOJIMSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Labdane diterpenoid
Diterpenoid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Fatty acyl
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Acetal
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Primary alcohol
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	1.61	ChemAxon
pKa (Strongest Acidic)	12.11	ChemAxon
pKa (Strongest Basic)	-0.39	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	178.53 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	156.5 m³·mol⁻¹	ChemAxon
Polarizability	66.94 Å³	ChemAxon
Number of Rings	4	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

101838046

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3r,4s,5s,6r)-2-{[(2s,3r,4r,5r,6s)-2-{[(3s)-5-[(1s,2r,4as,5r,8ar)-2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-hexahydro-1h-naphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-6-methyloxane-3,4,5-triol (NP0221775)

MOL for NP0221775 ((2s,3r,4s,5s,6r)-2-{[(2s,3r,4r,5r,6s)-2-{[(3s)-5-[(1s,2r,4as,5r,8ar)-2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-hexahydro-1h-naphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)

3D MOL for NP0221775 ((2s,3r,4s,5s,6r)-2-{[(2s,3r,4r,5r,6s)-2-{[(3s)-5-[(1s,2r,4as,5r,8ar)-2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-hexahydro-1h-naphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)

3D SDF for NP0221775 ((2s,3r,4s,5s,6r)-2-{[(2s,3r,4r,5r,6s)-2-{[(3s)-5-[(1s,2r,4as,5r,8ar)-2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-hexahydro-1h-naphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)

3D-SDF for NP0221775 ((2s,3r,4s,5s,6r)-2-{[(2s,3r,4r,5r,6s)-2-{[(3s)-5-[(1s,2r,4as,5r,8ar)-2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-hexahydro-1h-naphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)

PDB for NP0221775 ((2s,3r,4s,5s,6r)-2-{[(2s,3r,4r,5r,6s)-2-{[(3s)-5-[(1s,2r,4as,5r,8ar)-2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-hexahydro-1h-naphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)

3D PDB for NP0221775 ((2s,3r,4s,5s,6r)-2-{[(2s,3r,4r,5r,6s)-2-{[(3s)-5-[(1s,2r,4as,5r,8ar)-2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-hexahydro-1h-naphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)

SMILES for NP0221775 ((2s,3r,4s,5s,6r)-2-{[(2s,3r,4r,5r,6s)-2-{[(3s)-5-[(1s,2r,4as,5r,8ar)-2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-hexahydro-1h-naphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)

INCHI for NP0221775 ((2s,3r,4s,5s,6r)-2-{[(2s,3r,4r,5r,6s)-2-{[(3s)-5-[(1s,2r,4as,5r,8ar)-2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-hexahydro-1h-naphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)

Structure for NP0221775 ((2s,3r,4s,5s,6r)-2-{[(2s,3r,4r,5r,6s)-2-{[(3s)-5-[(1s,2r,4as,5r,8ar)-2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-hexahydro-1h-naphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)

3D Structure for NP0221775 ((2s,3r,4s,5s,6r)-2-{[(2s,3r,4r,5r,6s)-2-{[(3s)-5-[(1s,2r,4as,5r,8ar)-2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-hexahydro-1h-naphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy}-4,5-dihydroxy-6-methyloxan-3-yl]oxy}-6-methyloxane-3,4,5-triol)