NP-MRD: Showing NP-Card for 2-[(2-{7,11-dihydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}-6-methylhept-5-en-2-yl)oxy]-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol (NP0290600)

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Record Information

Version

2.0

Created at

2022-09-09 21:21:37 UTC

Updated at

2022-09-09 21:21:37 UTC

NP-MRD ID

NP0290600

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[(2-{7,11-dihydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}-6-methylhept-5-en-2-yl)oxy]-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol

Description

2-[(2-{5,16-Dihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl}-6-methylhept-5-en-2-yl)oxy]-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 2-[(2-{7,11-dihydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}-6-methylhept-5-en-2-yl)oxy]-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol is found in Centella asiatica and Fusarium sacchari. 2-[(2-{5,16-Dihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl}-6-methylhept-5-en-2-yl)oxy]-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652310101716582D          

 53 58  0  0  0  0            999 V2000
   -0.6687   -1.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7468   -1.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6353   -1.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6328   -0.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6113   -0.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7109    2.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5211    0.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1302   -0.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4083    1.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6130    5.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4302    5.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5876    2.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7411    4.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8985    1.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3921    1.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2348    3.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5749    1.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4175    3.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640    2.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6421    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9366    5.8386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5584    4.3103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7157    1.8178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7030    0.5152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5457    3.0076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0685    0.7409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1066    4.6488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9112    3.2333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7703    2.8077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5533    2.2692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 14  9  1  0  0  0  0
 15 13  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 21  1  1  0  0  0  0
 21  2  1  0  0  0  0
 21 10  2  0  0  0  0
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 23 18  1  0  0  0  0
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 29 22  1  0  0  0  0
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 30 24  1  0  0  0  0
 31 25  1  0  0  0  0
 32 31  1  0  0  0  0
 33 30  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
 37  3  1  0  0  0  0
 37  4  1  0  0  0  0
 37 26  1  0  0  0  0
 37 28  1  0  0  0  0
 38  5  1  0  0  0  0
 38 15  1  0  0  0  0
 38 26  1  0  0  0  0
 38 27  1  0  0  0  0
 39  6  1  0  0  0  0
 39 17  1  0  0  0  0
 39 27  1  0  0  0  0
 40  7  1  0  0  0  0
 40 16  1  0  0  0  0
 40 29  1  0  0  0  0
 40 39  1  0  0  0  0
 41  8  1  0  0  0  0
 41 14  1  0  0  0  0
 41 22  1  0  0  0  0
 42 23  1  0  0  0  0
 43 24  1  0  0  0  0
 44 28  1  0  0  0  0
 45 30  1  0  0  0  0
 46 31  1  0  0  0  0
 47 32  1  0  0  0  0
 48 33  1  0  0  0  0
 49 34  1  0  0  0  0
 50 19  1  0  0  0  0
 50 35  1  0  0  0  0
 51 20  1  0  0  0  0
 51 35  1  0  0  0  0
 52 25  1  0  0  0  0
 52 36  1  0  0  0  0
 53 36  1  0  0  0  0
 53 41  1  0  0  0  0
M  END

     RDKit          3D

123128  0  0  0  0  0  0  0  0999 V2000
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    7.0719    2.6447   -0.1007 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652310101716582D          

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M  END
> <DATABASE_ID>
NP0290600

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCCC(C)(OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3CCC21C

> <INCHI_IDENTIFIER>
InChI=1S/C41H70O12/c1-21(2)10-9-14-41(8,53-36-34(49)32(47)31(46)25(52-36)20-51-35-33(48)30(45)24(43)19-50-35)22-11-16-40(7)29(22)23(42)18-27-38(5)15-13-28(44)37(3,4)26(38)12-17-39(27,40)6/h10,22-36,42-49H,9,11-20H2,1-8H3

> <INCHI_KEY>
YNBYFOIDLBTOMW-UHFFFAOYSA-N

> <FORMULA>
C41H70O12

> <MOLECULAR_WEIGHT>
754.999

> <EXACT_MASS>
754.486727694

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
84.35411682966065

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-{5,16-dihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}-6-methylhept-5-en-2-yl)oxy]-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol

> <ALOGPS_LOGP>
2.62

> <JCHEM_LOGP>
2.620601455666664

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.460669903443861

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.9274230296163

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351218364314178

> <JCHEM_POLAR_SURFACE_AREA>
198.75999999999996

> <JCHEM_REFRACTIVITY>
196.10000000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-{5,16-dihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}-6-methylhept-5-en-2-yl)oxy]-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-OCT-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-OCT-17         0                                  
HETATM    1  C   UNK     0      -1.248  -2.867   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.394  -2.502   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.519  -2.124   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.381  -1.452   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.487   2.489   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.509  -1.043   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.874  -1.130   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.194   3.965   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.973   0.549   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.243  -0.396   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.495   0.325   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.541  -1.585   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.519   1.947   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.762   2.075   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.003   2.218   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.770  -0.539   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.025  -1.314   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.971   2.761   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.744   9.894   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.909   6.246   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.032  -1.921   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.923   1.804   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.455   3.032   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.270   9.683   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.963   5.030   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.533  -0.407   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.494   1.312   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.042   0.499   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.462   1.854   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.850   8.257   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.544   3.604   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.599   2.388   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -7.905   7.041   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.073   2.599   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.379   7.251   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.493   4.025   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.049  -0.678   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.010   1.041   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.502   0.135   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.986   0.406   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.978   3.020   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       4.932   4.480   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -9.215  10.899   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      13.558   0.228   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0     -10.376   8.046   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -5.069   3.393   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -3.179   0.962   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -8.485   5.614   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -0.128   1.383   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -5.799   8.678   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -5.434   6.036   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -1.438   5.241   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       1.033   4.236   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2   21                                                            
CONECT    3   37                                                            
CONECT    4   37                                                            
CONECT    5   38                                                            
CONECT    6   39                                                            
CONECT    7   40                                                            
CONECT    8   41                                                            
CONECT    9   10   14                                                       
CONECT   10    9   21                                                       
CONECT   11   16   22                                                       
CONECT   12   17   26                                                       
CONECT   13   15   28                                                       
CONECT   14    9   41                                                       
CONECT   15   13   38                                                       
CONECT   16   11   40                                                       
CONECT   17   12   39                                                       
CONECT   18   23   27                                                       
CONECT   19   24   50                                                       
CONECT   20   25   51                                                       
CONECT   21    1    2   10                                                  
CONECT   22   11   29   41                                                  
CONECT   23   18   29   42                                                  
CONECT   24   19   30   43                                                  
CONECT   25   20   31   52                                                  
CONECT   26   12   37   38                                                  
CONECT   27   18   38   39                                                  
CONECT   28   13   37   44                                                  
CONECT   29   22   23   40                                                  
CONECT   30   24   33   45                                                  
CONECT   31   25   32   46                                                  
CONECT   32   31   34   47                                                  
CONECT   33   30   35   48                                                  
CONECT   34   32   36   49                                                  
CONECT   35   33   50   51                                                  
CONECT   36   34   52   53                                                  
CONECT   37    3    4   26   28                                             
CONECT   38    5   15   26   27                                             
CONECT   39    6   17   27   40                                             
CONECT   40    7   16   29   39                                             
CONECT   41    8   14   22   53                                             
CONECT   42   23                                                            
CONECT   43   24                                                            
CONECT   44   28                                                            
CONECT   45   30                                                            
CONECT   46   31                                                            
CONECT   47   32                                                            
CONECT   48   33                                                            
CONECT   49   34                                                            
CONECT   50   19   35                                                       
CONECT   51   20   35                                                       
CONECT   52   25   36                                                       
CONECT   53   36   41                                                       
MASTER        0    0    0    0    0    0    0    0   53    0  116    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₇₀O₁₂

Average Mass

754.9990 Da

Monoisotopic Mass

754.48673 Da

IUPAC Name

2-[(2-{5,16-dihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}-6-methylhept-5-en-2-yl)oxy]-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol

Traditional Name

2-[(2-{5,16-dihydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl}-6-methylhept-5-en-2-yl)oxy]-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

CC(C)=CCCC(C)(OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3CCC21C

InChI Identifier

InChI=1S/C41H70O12/c1-21(2)10-9-14-41(8,53-36-34(49)32(47)31(46)25(52-36)20-51-35-33(48)30(45)24(43)19-50-35)22-11-16-40(7)29(22)23(42)18-27-38(5)15-13-28(44)37(3,4)26(38)12-17-39(27,40)6/h10,22-36,42-49H,9,11-20H2,1-8H3

InChI Key

YNBYFOIDLBTOMW-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
Centella asiatica	LOTUS Database	35616633
Fusarium sacchari	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
3-hydroxysteroid
12-hydroxysteroid
Hydroxysteroid
Steroid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Fatty acyl
Oxane
Cyclic alcohol
Secondary alcohol
Organoheterocyclic compound
Acetal
Oxacycle
Polyol
Alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.62	ALOGPS
logP	2.62	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	11.93	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	198.76 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	196.1 m³·mol⁻¹	ChemAxon
Polarizability	84.35 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

HMDB0182869

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 2-[(2-{7,11-dihydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}-6-methylhept-5-en-2-yl)oxy]-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol (NP0290600)

MOL for NP0290600 (2-[(2-{7,11-dihydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}-6-methylhept-5-en-2-yl)oxy]-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol)

3D MOL for NP0290600 (2-[(2-{7,11-dihydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}-6-methylhept-5-en-2-yl)oxy]-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol)

3D SDF for NP0290600 (2-[(2-{7,11-dihydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}-6-methylhept-5-en-2-yl)oxy]-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol)

3D-SDF for NP0290600 (2-[(2-{7,11-dihydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}-6-methylhept-5-en-2-yl)oxy]-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol)

PDB for NP0290600 (2-[(2-{7,11-dihydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}-6-methylhept-5-en-2-yl)oxy]-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol)

3D PDB for NP0290600 (2-[(2-{7,11-dihydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}-6-methylhept-5-en-2-yl)oxy]-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol)

SMILES for NP0290600 (2-[(2-{7,11-dihydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}-6-methylhept-5-en-2-yl)oxy]-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol)

INCHI for NP0290600 (2-[(2-{7,11-dihydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}-6-methylhept-5-en-2-yl)oxy]-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol)

Structure for NP0290600 (2-[(2-{7,11-dihydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}-6-methylhept-5-en-2-yl)oxy]-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol)

3D Structure for NP0290600 (2-[(2-{7,11-dihydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydro-1h-cyclopenta[a]phenanthren-1-yl}-6-methylhept-5-en-2-yl)oxy]-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol)