NP-MRD: Showing NP-Card for 5,11-dihydroxy-4-isopropyl-4a,6a,9,9,12a,14a-hexamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3h,4h,5h,6h,6bh,7h,8h,8ah,10h,11h,12h,14h,14bh-chryseno[1,2-b]pyran-2-one (NP0213488)

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Record Information

Version

2.0

Created at

2022-09-05 12:29:24 UTC

Updated at

2022-09-05 12:29:25 UTC

NP-MRD ID

NP0213488

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5,11-dihydroxy-4-isopropyl-4a,6a,9,9,12a,14a-hexamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3h,4h,5h,6h,6bh,7h,8h,8ah,10h,11h,12h,14h,14bh-chryseno[1,2-b]pyran-2-one

Description

4,17-Dihydroxy-2,5,11,15,19,19-hexamethyl-6-(propan-2-yl)-18-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9-oxapentacyclo[12.8.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]Docos-13-en-8-one belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. Based on a literature review very few articles have been published on 4,17-dihydroxy-2,5,11,15,19,19-hexamethyl-6-(propan-2-yl)-18-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9-oxapentacyclo[12.8.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²⁰]Docos-13-en-8-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052214292D          

 46 51  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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 35 36  1  0
 24 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  1
 17 15  1  0
 15 16  1  6
 15 14  1  0
 14 12  1  0
 12 13  1  0
 12 10  1  0
 10 11  1  1
 10  4  1  0
 10  9  1  0
 15 45  1  0
 40 42  1  0
 40 20  1  0
 35 26  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  2 50  1  0
  3 51  1  0
  3 52  1  0
  3 53  1  0
  4 54  1  6
  5 55  1  0
  5 56  1  0
  9 57  1  1
 46102  1  0
 46103  1  0
 46104  1  0
 44100  1  0
 44101  1  0
 43 99  1  0
 17 68  1  6
 18 69  1  0
 18 70  1  0
 19 71  1  0
 19 72  1  0
 20 73  1  1
 22 74  1  0
 22 75  1  0
 22 76  1  0
 23 77  1  0
 23 78  1  0
 23 79  1  0
 24 80  1  1
 26 81  1  1
 28 82  1  6
 29 83  1  0
 29 84  1  0
 30 85  1  0
 31 86  1  1
 32 87  1  0
 33 88  1  1
 34 89  1  0
 35 90  1  6
 36 91  1  0
 37 92  1  6
 38 93  1  0
 39 94  1  0
 39 95  1  0
 41 96  1  0
 41 97  1  0
 41 98  1  0
 16 65  1  0
 16 66  1  0
 16 67  1  0
 14 63  1  0
 14 64  1  0
 12 61  1  6
 13 62  1  0
 11 58  1  0
 11 59  1  0
 11 60  1  0
M  END


  Mrv1652309052214292D          

 46 51  0  0  0  0            999 V2000
   -5.2224   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599   -1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599   -4.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5526   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5526   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2026   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2026   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0276   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4401   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0276   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4401   -4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0276   -4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2026   -4.9204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2651   -4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6776   -4.9204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6776   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5026   -3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2651   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6776   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4898   -3.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8189   -3.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349   -1.3480    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  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  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 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
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 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
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 28 37  1  0  0  0  0
 37 38  1  0  0  0  0
 26 39  1  0  0  0  0
 20 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 21 42  1  0  0  0  0
 17 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
  9 45  1  0  0  0  0
 15 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0213488

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1CC(=O)OC2C3(C)CC=C4C(CCC5C(C)(C)C(OC6OC(CO)C(O)C(O)C6O)C(O)CC45C)C3(C)CC(O)C12C

> <INCHI_IDENTIFIER>
InChI=1S/C36H58O10/c1-17(2)20-13-25(40)45-31-34(6)12-11-18-19(35(34,7)15-24(39)36(20,31)8)9-10-23-32(3,4)29(21(38)14-33(18,23)5)46-30-28(43)27(42)26(41)22(16-37)44-30/h11,17,19-24,26-31,37-39,41-43H,9-10,12-16H2,1-8H3

> <INCHI_KEY>
LZBTXWQJIPJEOU-UHFFFAOYSA-N

> <FORMULA>
C36H58O10

> <MOLECULAR_WEIGHT>
650.85

> <EXACT_MASS>
650.402998068

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
72.57524006090466

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,17-dihydroxy-2,5,11,15,19,19-hexamethyl-6-(propan-2-yl)-18-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9-oxapentacyclo[12.8.0.0^{2,11}.0^{5,10}.0^{15,20}]docos-13-en-8-one

> <JCHEM_LOGP>
2.204163715

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.145044740220595

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.203698718704615

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9731355256704903

> <JCHEM_POLAR_SURFACE_AREA>
166.14000000000001

> <JCHEM_REFRACTIVITY>
168.66040000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4,17-dihydroxy-6-isopropyl-2,5,11,15,19,19-hexamethyl-18-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9-oxapentacyclo[12.8.0.0^{2,11}.0^{5,10}.0^{15,20}]docos-13-en-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -9.748  -6.517   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.208  -6.517   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.438  -7.851   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.438  -5.184   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.208  -3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.438  -2.516   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -8.208  -1.183   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -5.898  -2.516   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -5.128  -3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.898  -5.184   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.668  -6.517   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.128  -6.517   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.898  -7.851   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.588  -6.517   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.818  -5.184   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.048  -6.517   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.278  -5.184   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.508  -6.517   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.032  -6.517   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.802  -5.184   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.032  -3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.262  -2.516   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.802  -2.516   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.342  -2.516   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.112  -1.183   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.112  -3.850   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.652  -3.850   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.422  -5.184   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.652  -6.517   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.422  -7.851   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.652  -9.185   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.112  -9.185   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       7.962  -7.851   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       8.732  -9.185   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       8.732  -6.517   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      10.272  -6.517   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       7.962  -5.184   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       8.732  -3.850   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       3.342  -5.184   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.648  -6.000   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.395  -6.723   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.508  -3.850   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.278  -2.516   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.818  -2.516   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.588  -3.850   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.358  -2.516   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   12                                             
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17   45                                             
CONECT   16   15                                                            
CONECT   17   15   18   42                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   39                                                  
CONECT   21   20   22   23   42                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   39                                                  
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   26   20   40   41                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   21   17   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44    9   15   46                                             
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₅₈O₁₀

Average Mass

650.8500 Da

Monoisotopic Mass

650.40300 Da

IUPAC Name

4,17-dihydroxy-2,5,11,15,19,19-hexamethyl-6-(propan-2-yl)-18-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9-oxapentacyclo[12.8.0.0^{2,11}.0^{5,10}.0^{15,20}]docos-13-en-8-one

Traditional Name

4,17-dihydroxy-6-isopropyl-2,5,11,15,19,19-hexamethyl-18-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9-oxapentacyclo[12.8.0.0^{2,11}.0^{5,10}.0^{15,20}]docos-13-en-8-one

CAS Registry Number

Not Available

SMILES

CC(C)C1CC(=O)OC2C3(C)CC=C4C(CCC5C(C)(C)C(OC6OC(CO)C(O)C(O)C6O)C(O)CC45C)C3(C)CC(O)C12C

InChI Identifier

InChI=1S/C36H58O10/c1-17(2)20-13-25(40)45-31-34(6)12-11-18-19(35(34,7)15-24(39)36(20,31)8)9-10-23-32(3,4)29(21(38)14-33(18,23)5)46-30-28(43)27(42)26(41)22(16-37)44-30/h11,17,19-24,26-31,37-39,41-43H,9-10,12-16H2,1-8H3

InChI Key

LZBTXWQJIPJEOU-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

Not Available

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
Diterpenoid
Diterpene lactone
Naphthopyran
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Naphthalene
Delta_valerolactone
Delta valerolactone
Pyran
Oxane
Monosaccharide
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Lactone
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Carbonyl group
Primary alcohol
Alcohol
Organooxygen compound
Organic oxygen 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	2.2	ChemAxon
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	166.14 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	168.66 m³·mol⁻¹	ChemAxon
Polarizability	72.58 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	No	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

163064144

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5,11-dihydroxy-4-isopropyl-4a,6a,9,9,12a,14a-hexamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3h,4h,5h,6h,6bh,7h,8h,8ah,10h,11h,12h,14h,14bh-chryseno[1,2-b]pyran-2-one (NP0213488)

MOL for NP0213488 (5,11-dihydroxy-4-isopropyl-4a,6a,9,9,12a,14a-hexamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3h,4h,5h,6h,6bh,7h,8h,8ah,10h,11h,12h,14h,14bh-chryseno[1,2-b]pyran-2-one)

3D MOL for NP0213488 (5,11-dihydroxy-4-isopropyl-4a,6a,9,9,12a,14a-hexamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3h,4h,5h,6h,6bh,7h,8h,8ah,10h,11h,12h,14h,14bh-chryseno[1,2-b]pyran-2-one)

3D SDF for NP0213488 (5,11-dihydroxy-4-isopropyl-4a,6a,9,9,12a,14a-hexamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3h,4h,5h,6h,6bh,7h,8h,8ah,10h,11h,12h,14h,14bh-chryseno[1,2-b]pyran-2-one)

3D-SDF for NP0213488 (5,11-dihydroxy-4-isopropyl-4a,6a,9,9,12a,14a-hexamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3h,4h,5h,6h,6bh,7h,8h,8ah,10h,11h,12h,14h,14bh-chryseno[1,2-b]pyran-2-one)

PDB for NP0213488 (5,11-dihydroxy-4-isopropyl-4a,6a,9,9,12a,14a-hexamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3h,4h,5h,6h,6bh,7h,8h,8ah,10h,11h,12h,14h,14bh-chryseno[1,2-b]pyran-2-one)

3D PDB for NP0213488 (5,11-dihydroxy-4-isopropyl-4a,6a,9,9,12a,14a-hexamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3h,4h,5h,6h,6bh,7h,8h,8ah,10h,11h,12h,14h,14bh-chryseno[1,2-b]pyran-2-one)

SMILES for NP0213488 (5,11-dihydroxy-4-isopropyl-4a,6a,9,9,12a,14a-hexamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3h,4h,5h,6h,6bh,7h,8h,8ah,10h,11h,12h,14h,14bh-chryseno[1,2-b]pyran-2-one)

INCHI for NP0213488 (5,11-dihydroxy-4-isopropyl-4a,6a,9,9,12a,14a-hexamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3h,4h,5h,6h,6bh,7h,8h,8ah,10h,11h,12h,14h,14bh-chryseno[1,2-b]pyran-2-one)

Structure for NP0213488 (5,11-dihydroxy-4-isopropyl-4a,6a,9,9,12a,14a-hexamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3h,4h,5h,6h,6bh,7h,8h,8ah,10h,11h,12h,14h,14bh-chryseno[1,2-b]pyran-2-one)

3D Structure for NP0213488 (5,11-dihydroxy-4-isopropyl-4a,6a,9,9,12a,14a-hexamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3h,4h,5h,6h,6bh,7h,8h,8ah,10h,11h,12h,14h,14bh-chryseno[1,2-b]pyran-2-one)