NP-MRD: Showing NP-Card for 3,5-dihydroxy-6-{[8-hydroxy-5,8a-bis(hydroxymethyl)-5,6a,6b,11,11,14b-hexamethyl-9,10-bis[(2-methylbut-2-enoyl)oxy]-1,2,3,4,4a,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid (NP0281090)

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Record Information

Version

2.0

Created at

2022-09-09 07:13:51 UTC

Updated at

2022-09-09 07:13:51 UTC

NP-MRD ID

NP0281090

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,5-dihydroxy-6-{[8-hydroxy-5,8a-bis(hydroxymethyl)-5,6a,6b,11,11,14b-hexamethyl-9,10-bis[(2-methylbut-2-enoyl)oxy]-1,2,3,4,4a,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid

Description

3,5-Dihydroxy-6-{[8-hydroxy-5,8a-bis(hydroxymethyl)-5,6a,6b,11,11,14b-hexamethyl-9,10-bis[(2-methylbut-2-enoyl)oxy]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. 3,5-dihydroxy-6-{[8-hydroxy-5,8a-bis(hydroxymethyl)-5,6a,6b,11,11,14b-hexamethyl-9,10-bis[(2-methylbut-2-enoyl)oxy]-1,2,3,4,4a,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid is found in Polyspora chrysandra. 3,5-Dihydroxy-6-{[8-hydroxy-5,8a-bis(hydroxymethyl)-5,6a,6b,11,11,14b-hexamethyl-9,10-bis[(2-methylbut-2-enoyl)oxy]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251509342D          

 69 75  0  0  0  0            999 V2000
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  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
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M  END

     RDKit          3D

147153  0  0  0  0  0  0  0  0999 V2000
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 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 51 58  1  0  0  0  0
 58 59  1  0  0  0  0
 49 60  1  0  0  0  0
 44 60  1  0  0  0  0
 60 61  1  0  0  0  0
 46 62  1  0  0  0  0
 62 63  2  0  0  0  0
 62 64  1  0  0  0  0
 25 65  1  0  0  0  0
 17 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
  8 67  1  0  0  0  0
 67 68  1  0  0  0  0
 67 69  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0281090

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC=C(C)C(=O)OC1C(OC(=O)C(C)=CC)C2(CO)C(O)CC3(C)C(=CCC4C5(C)CCC(CC5C(C)(CO)CC34C)OC3OC(C(O)C(OC4OCC(O)C(O)C4O)C3O)C(O)=O)C2CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C51H78O18/c1-11-24(3)42(62)68-39-40(69-43(63)25(4)12-2)51(23-53)28(18-46(39,5)6)27-13-14-30-48(8)16-15-26(17-31(48)47(7,22-52)21-50(30,10)49(27,9)19-32(51)55)65-45-36(59)37(35(58)38(67-45)41(60)61)66-44-34(57)33(56)29(54)20-64-44/h11-13,26,28-40,44-45,52-59H,14-23H2,1-10H3,(H,60,61)

> <INCHI_KEY>
QEFGQUTYPYWGHJ-UHFFFAOYSA-N

> <FORMULA>
C51H78O18

> <MOLECULAR_WEIGHT>
979.167

> <EXACT_MASS>
978.518815672

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
147

> <JCHEM_AVERAGE_POLARIZABILITY>
107.2195201651898

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5-dihydroxy-6-{[8-hydroxy-5,8a-bis(hydroxymethyl)-5,6a,6b,11,11,14b-hexamethyl-9,10-bis[(2-methylbut-2-enoyl)oxy]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
3.139885437999999

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.966140853069959

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2830055536574427

> <JCHEM_PKA_STRONGEST_BASIC>
-3.017469362031596

> <JCHEM_POLAR_SURFACE_AREA>
288.65999999999997

> <JCHEM_REFRACTIVITY>
246.24030000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-dihydroxy-6-{[8-hydroxy-5,8a-bis(hydroxymethyl)-5,6a,6b,11,11,14b-hexamethyl-9,10-bis[(2-methylbut-2-enoyl)oxy]-1,2,3,4,4a,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      -6.366  -5.803   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.826  -5.803   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.056  -7.136   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.826  -8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.516  -7.136   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.746  -5.803   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -1.746  -8.470   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.206  -8.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.564  -9.804   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.206 -11.137   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.746 -11.137   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.516  -9.804   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.516 -12.471   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.056 -12.471   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.826 -11.137   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.746 -13.805   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.104  -9.804   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334 -11.137   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.104 -12.471   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.874 -11.137   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.035 -12.669   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.414 -11.137   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.184  -9.804   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.954 -11.137   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.414  -8.470   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.184  -7.136   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.724  -7.136   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.494  -8.470   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.034  -8.470   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.264  -7.136   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.804  -7.136   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.344  -7.136   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.114  -8.470   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.344  -9.804   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.804  -9.804   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.034 -11.137   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.481 -11.664   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.766 -12.654   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       9.946 -13.644   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       7.494 -11.137   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.724  -9.804   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.885 -11.335   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      13.654  -8.470   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      14.424  -7.136   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      13.654  -5.803   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      14.424  -4.469   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      15.964  -4.469   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      16.734  -3.135   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      16.734  -5.803   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      18.274  -5.803   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      19.044  -7.136   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      18.274  -8.470   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      19.044  -9.804   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      20.584  -9.804   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      21.354 -11.137   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      21.354  -8.470   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      22.894  -8.470   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      20.584  -7.136   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      21.354  -5.803   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      15.964  -7.136   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      16.734  -8.470   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      13.654  -3.135   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      14.424  -1.802   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      12.114  -3.135   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       2.874  -8.470   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       2.104  -7.136   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       0.564  -7.136   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       0.510  -5.597   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -0.742  -6.320   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   67                                                  
CONECT    9    8   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13                                                            
CONECT   17    9   18   20   65                                             
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25   41                                             
CONECT   24   23                                                            
CONECT   25   23   26   65                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   41                                                  
CONECT   29   28   30   31   35                                             
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   43                                                  
CONECT   34   33   35                                                       
CONECT   35   34   29   36                                                  
CONECT   36   35   37   38   40                                             
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38                                                            
CONECT   40   36   41                                                       
CONECT   41   40   23   28   42                                             
CONECT   42   41                                                            
CONECT   43   33   44                                                       
CONECT   44   43   45   60                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   62                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   60                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   58                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   51   59                                                  
CONECT   59   58                                                            
CONECT   60   49   44   61                                                  
CONECT   61   60                                                            
CONECT   62   46   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62                                                            
CONECT   65   25   17   66                                                  
CONECT   66   65   67                                                       
CONECT   67   66    8   68   69                                             
CONECT   68   67                                                            
CONECT   69   67                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  150    0
END

View in JSmol

Synonyms

Value	Source
3,5-Dihydroxy-6-{[8-hydroxy-5,8a-bis(hydroxymethyl)-5,6a,6b,11,11,14b-hexamethyl-9,10-bis[(2-methylbut-2-enoyl)oxy]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylate	Generator

Chemical Formula

C₅₁H₇₈O₁₈

Average Mass

979.1670 Da

Monoisotopic Mass

978.51882 Da

IUPAC Name

3,5-dihydroxy-6-{[8-hydroxy-5,8a-bis(hydroxymethyl)-5,6a,6b,11,11,14b-hexamethyl-9,10-bis[(2-methylbut-2-enoyl)oxy]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC=C(C)C(=O)OC1C(OC(=O)C(C)=CC)C2(CO)C(O)CC3(C)C(=CCC4C5(C)CCC(CC5C(C)(CO)CC34C)OC3OC(C(O)C(OC4OCC(O)C(O)C4O)C3O)C(O)=O)C2CC1(C)C

InChI Identifier

InChI=1S/C51H78O18/c1-11-24(3)42(62)68-39-40(69-43(63)25(4)12-2)51(23-53)28(18-46(39,5)6)27-13-14-30-48(8)16-15-26(17-31(48)47(7,22-52)21-50(30,10)49(27,9)19-32(51)55)65-45-36(59)37(35(58)38(67-45)41(60)61)66-44-34(57)33(56)29(54)20-64-44/h11-13,26,28-40,44-45,52-59H,14-23H2,1-10H3,(H,60,61)

InChI Key

QEFGQUTYPYWGHJ-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
Polyspora chrysandra	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Diterpene glycoside
Steroidal glycoside
Diterpenoid
Hydroxysteroid
7-hydroxysteroid
16-oxosteroid
Oxosteroid
Terpene glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Disaccharide
Glycosyl compound
O-glycosyl compound
Tricarboxylic acid or derivatives
Beta-hydroxy acid
Fatty acid ester
Pyran
Oxane
Fatty acyl
Hydroxy acid
Cyclic alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Acetal
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Polyol
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Primary alcohol
Carbonyl group
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	3.12	ALOGPS
logP	3.14	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	3.28	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	288.66 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	246.24 m³·mol⁻¹	ChemAxon
Polarizability	107.22 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3,5-dihydroxy-6-{[8-hydroxy-5,8a-bis(hydroxymethyl)-5,6a,6b,11,11,14b-hexamethyl-9,10-bis[(2-methylbut-2-enoyl)oxy]-1,2,3,4,4a,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid (NP0281090)

MOL for NP0281090 (3,5-dihydroxy-6-{[8-hydroxy-5,8a-bis(hydroxymethyl)-5,6a,6b,11,11,14b-hexamethyl-9,10-bis[(2-methylbut-2-enoyl)oxy]-1,2,3,4,4a,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid)

3D MOL for NP0281090 (3,5-dihydroxy-6-{[8-hydroxy-5,8a-bis(hydroxymethyl)-5,6a,6b,11,11,14b-hexamethyl-9,10-bis[(2-methylbut-2-enoyl)oxy]-1,2,3,4,4a,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid)

3D SDF for NP0281090 (3,5-dihydroxy-6-{[8-hydroxy-5,8a-bis(hydroxymethyl)-5,6a,6b,11,11,14b-hexamethyl-9,10-bis[(2-methylbut-2-enoyl)oxy]-1,2,3,4,4a,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid)

3D-SDF for NP0281090 (3,5-dihydroxy-6-{[8-hydroxy-5,8a-bis(hydroxymethyl)-5,6a,6b,11,11,14b-hexamethyl-9,10-bis[(2-methylbut-2-enoyl)oxy]-1,2,3,4,4a,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid)

PDB for NP0281090 (3,5-dihydroxy-6-{[8-hydroxy-5,8a-bis(hydroxymethyl)-5,6a,6b,11,11,14b-hexamethyl-9,10-bis[(2-methylbut-2-enoyl)oxy]-1,2,3,4,4a,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid)

3D PDB for NP0281090 (3,5-dihydroxy-6-{[8-hydroxy-5,8a-bis(hydroxymethyl)-5,6a,6b,11,11,14b-hexamethyl-9,10-bis[(2-methylbut-2-enoyl)oxy]-1,2,3,4,4a,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid)

SMILES for NP0281090 (3,5-dihydroxy-6-{[8-hydroxy-5,8a-bis(hydroxymethyl)-5,6a,6b,11,11,14b-hexamethyl-9,10-bis[(2-methylbut-2-enoyl)oxy]-1,2,3,4,4a,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid)

INCHI for NP0281090 (3,5-dihydroxy-6-{[8-hydroxy-5,8a-bis(hydroxymethyl)-5,6a,6b,11,11,14b-hexamethyl-9,10-bis[(2-methylbut-2-enoyl)oxy]-1,2,3,4,4a,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid)

Structure for NP0281090 (3,5-dihydroxy-6-{[8-hydroxy-5,8a-bis(hydroxymethyl)-5,6a,6b,11,11,14b-hexamethyl-9,10-bis[(2-methylbut-2-enoyl)oxy]-1,2,3,4,4a,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid)

3D Structure for NP0281090 (3,5-dihydroxy-6-{[8-hydroxy-5,8a-bis(hydroxymethyl)-5,6a,6b,11,11,14b-hexamethyl-9,10-bis[(2-methylbut-2-enoyl)oxy]-1,2,3,4,4a,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid)