NP-MRD: Showing NP-Card for 6-{[7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-[(2-methylbutanoyl)oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3-hydroxy-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acid (NP0255570)

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Record Information

Version

2.0

Created at

2022-09-07 20:06:59 UTC

Updated at

2022-09-07 20:06:59 UTC

NP-MRD ID

NP0255570

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

6-{[7,8-Dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-[(2-methylbutanoyl)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}-3-hydroxy-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acid belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. 6-{[7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-[(2-methylbutanoyl)oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3-hydroxy-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acid is found in Barringtonia asiatica. 6-{[7,8-Dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-[(2-methylbutanoyl)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}-3-hydroxy-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004231515082D          

 75 82  0  0  0  0            999 V2000
   -2.5855   -7.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -6.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -6.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -7.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -5.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2020   -2.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  8 73  1  0  0  0  0
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 74 75  1  0  0  0  0
M  END


  Mrv1533004231515082D          

 75 82  0  0  0  0            999 V2000
   -2.5855   -7.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -6.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -6.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -7.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -5.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -3.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452   -3.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5395   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5520   -2.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7895   -3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -2.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4395   -3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7895   -5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7270   -0.9651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9337   -6.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522   -5.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6020   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6907   -6.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -6.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -6.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6282   -6.7869    0.0000 O   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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 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
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 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
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 32 41  1  0  0  0  0
 41 42  1  0  0  0  0
 30 43  1  0  0  0  0
 25 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 45 54  1  0  0  0  0
 54 55  1  0  0  0  0
 27 56  1  0  0  0  0
 56 57  2  0  0  0  0
 56 58  1  0  0  0  0
 23 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 59 62  1  0  0  0  0
 19 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 18 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
 15 67  1  0  0  0  0
 67 68  1  0  0  0  0
 67 69  1  0  0  0  0
 69 70  1  0  0  0  0
 69 71  1  0  0  0  0
 71 72  1  0  0  0  0
 71 73  1  0  0  0  0
  8 73  1  0  0  0  0
 14 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0255570

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(=O)OC1CC(C)(C)CC2C3=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC4(C)C3(C)C(O)C(O)C12CO

> <INCHI_IDENTIFIER>
InChI=1S/C53H86O22/c1-10-22(2)44(68)71-30-18-48(3,4)17-24-23-11-12-28-50(7)15-14-29(49(5,6)27(50)13-16-51(28,8)52(23,9)41(64)42(65)53(24,30)21-56)72-47-40(75-46-36(62)34(60)32(58)26(20-55)70-46)38(37(63)39(74-47)43(66)67)73-45-35(61)33(59)31(57)25(19-54)69-45/h11,22,24-42,45-47,54-65H,10,12-21H2,1-9H3,(H,66,67)

> <INCHI_KEY>
GSLNLTKLEOIAAR-UHFFFAOYSA-N

> <FORMULA>
C53H86O22

> <MOLECULAR_WEIGHT>
1075.249

> <EXACT_MASS>
1074.561074409

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
161

> <JCHEM_AVERAGE_POLARIZABILITY>
114.74692296017066

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-[(2-methylbutanoyl)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}-3-hydroxy-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.23

> <JCHEM_LOGP>
-0.12126480166666659

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.915946978428234

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3372382879560436

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377595760377

> <JCHEM_POLAR_SURFACE_AREA>
361.74

> <JCHEM_REFRACTIVITY>
257.98170000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.49e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0      -4.826 -13.805   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.056 -12.471   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.516 -12.471   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.746 -13.805   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.746 -11.137   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.516  -9.804   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -0.206 -11.137   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.564  -9.804   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.206  -8.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.564  -7.136   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.883  -6.610   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.831  -5.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.104  -7.136   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.874  -8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.414  -8.470   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.184  -7.136   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.724  -7.136   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.494  -8.470   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.034  -8.470   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.264  -7.136   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.804  -7.136   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.344  -7.136   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.114  -8.470   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      13.654  -8.470   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      14.424  -7.136   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      13.654  -5.803   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      14.424  -4.469   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.964  -4.469   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      16.734  -3.135   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      16.734  -5.803   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      18.274  -5.803   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      19.044  -4.469   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      18.274  -3.135   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      19.044  -1.802   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.274  -0.468   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      16.734  -0.468   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      20.584  -1.802   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      21.354  -0.468   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      21.354  -3.135   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      22.894  -3.135   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      20.584  -4.469   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      21.354  -5.803   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      15.964  -7.136   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      16.734  -8.470   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      15.964  -9.804   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      14.424  -9.804   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      13.654 -11.137   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.114 -11.137   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      11.344 -12.471   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      14.424 -12.471   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      13.654 -13.805   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      15.964 -12.471   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      16.734 -13.805   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      16.734 -11.137   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      18.274 -11.137   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      13.654  -3.135   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      12.114  -3.135   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      14.424  -1.802   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      11.344  -9.804   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      11.076 -11.320   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      12.791 -10.330   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       9.804  -9.804   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       9.034 -11.137   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       7.494 -11.137   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       6.724  -9.804   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       5.954 -11.137   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       5.184  -9.804   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       5.023 -11.335   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       4.414 -11.137   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0       5.184 -12.471   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0       2.874 -11.137   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0       2.104 -12.471   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0       2.104  -9.804   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       1.334 -11.137   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0       1.173 -12.669   0.000  0.00  0.00           O+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   73                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10   14                                                       
CONECT   14   13   15   73                                                  
CONECT   15   14   16   67                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   65                                                  
CONECT   19   18   20   21   62                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   59                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   43                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   56                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   43                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   41                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   34   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   32   42                                                  
CONECT   42   41                                                            
CONECT   43   30   25   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   54                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   50                                                  
CONECT   48   47   49                                                       
CONECT   49   48                                                            
CONECT   50   47   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   45   55                                                  
CONECT   55   54                                                            
CONECT   56   27   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56                                                            
CONECT   59   23   60   61   62                                             
CONECT   60   59                                                            
CONECT   61   59                                                            
CONECT   62   59   19   63                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   18   66   67                                             
CONECT   66   65                                                            
CONECT   67   65   15   68   69                                             
CONECT   68   67                                                            
CONECT   69   67   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69   72   73                                                  
CONECT   72   71                                                            
CONECT   73   71    8   14   74                                             
CONECT   74   73   75                                                       
CONECT   75   74                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  164    0
END

View in JSmol

Synonyms

Value	Source
6-{[7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-[(2-methylbutanoyl)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}-3-hydroxy-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylate	Generator

Chemical Formula

C₅₃H₈₆O₂₂

Average Mass

1075.2490 Da

Monoisotopic Mass

1074.56107 Da

IUPAC Name

6-{[7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-[(2-methylbutanoyl)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}-3-hydroxy-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC(C)C(=O)OC1CC(C)(C)CC2C3=CCC4C5(C)CCC(OC6OC(C(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C)C5CCC4(C)C3(C)C(O)C(O)C12CO

InChI Identifier

InChI=1S/C53H86O22/c1-10-22(2)44(68)71-30-18-48(3,4)17-24-23-11-12-28-50(7)15-14-29(49(5,6)27(50)13-16-51(28,8)52(23,9)41(64)42(65)53(24,30)21-56)72-47-40(75-46-36(62)34(60)32(58)26(20-55)70-46)38(37(63)39(74-47)43(66)67)73-45-35(61)33(59)31(57)25(19-54)69-45/h11,22,24-42,45-47,54-65H,10,12-21H2,1-9H3,(H,66,67)

InChI Key

GSLNLTKLEOIAAR-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Barringtonia asiatica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
Oligosaccharide
Fatty acyl glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Pyran
Hydroxy acid
Oxane
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Polyol
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid
Carboxylic acid derivative
Primary alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Alcohol
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	1.23	ALOGPS
logP	-0.12	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	3.34	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	361.74 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	257.98 m³·mol⁻¹	ChemAxon
Polarizability	114.75 Å³	ChemAxon
Number of Rings	8	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

85385173

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-{[7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-[(2-methylbutanoyl)oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3-hydroxy-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acid (NP0255570)

MOL for NP0255570 (6-{[7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-[(2-methylbutanoyl)oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3-hydroxy-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acid)

3D MOL for NP0255570 (6-{[7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-[(2-methylbutanoyl)oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3-hydroxy-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acid)

3D SDF for NP0255570 (6-{[7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-[(2-methylbutanoyl)oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3-hydroxy-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acid)

3D-SDF for NP0255570 (6-{[7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-[(2-methylbutanoyl)oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3-hydroxy-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acid)

PDB for NP0255570 (6-{[7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-[(2-methylbutanoyl)oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3-hydroxy-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acid)

3D PDB for NP0255570 (6-{[7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-[(2-methylbutanoyl)oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3-hydroxy-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acid)

SMILES for NP0255570 (6-{[7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-[(2-methylbutanoyl)oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3-hydroxy-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acid)

INCHI for NP0255570 (6-{[7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-[(2-methylbutanoyl)oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3-hydroxy-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acid)

Structure for NP0255570 (6-{[7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-[(2-methylbutanoyl)oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3-hydroxy-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acid)

3D Structure for NP0255570 (6-{[7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-[(2-methylbutanoyl)oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3-hydroxy-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acid)