NP-MRD: Showing NP-Card for 10-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-9-(hydroxymethyl)-2,2,6a,6b,9,12a,14a-heptamethyl-tetradecahydro-1h-picene-4a-carboxylic acid (NP0190158)

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Record Information

Version

2.0

Created at

2022-09-04 06:46:38 UTC

Updated at

2022-09-04 06:46:38 UTC

NP-MRD ID

NP0190158

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-9-(hydroxymethyl)-2,2,6a,6b,9,12a,14a-heptamethyl-tetradecahydro-1h-picene-4a-carboxylic acid

Description

10-{[3,4-Dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-9-(hydroxymethyl)-2,2,6a,6b,9,12a,14a-heptamethyl-docosahydropicene-4a-carboxylic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 10-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-9-(hydroxymethyl)-2,2,6a,6b,9,12a,14a-heptamethyl-tetradecahydro-1h-picene-4a-carboxylic acid is found in Clematis grata. 10-{[3,4-Dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-9-(hydroxymethyl)-2,2,6a,6b,9,12a,14a-heptamethyl-docosahydropicene-4a-carboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251504282D          

 56 62  0  0  0  0            999 V2000
    6.4895   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6907    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7766    1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1058    1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8342    2.3388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -5.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -4.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -5.3033    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 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
 16 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
 26 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
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 28 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 21 38  1  0  0  0  0
 26 38  1  0  0  0  0
 38 39  1  0  0  0  0
 35 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 18 43  1  0  0  0  0
 13 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 11 47  1  0  0  0  0
 47 48  1  0  0  0  0
  6 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
  4 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
  2 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END

     RDKit          3D

128134  0  0  0  0  0  0  0  0999 V2000
    8.3573   -1.0767    3.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8641    0.0272    2.2930 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8856    0.7539    1.6662 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9410    1.0916   -0.3601 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5895    1.1679   -0.6575 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1560    2.6054   -0.5254 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4665    3.1082    0.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7219    2.4840    1.8502 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8317    2.8443   -0.7708 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3465    1.9920   -1.8413 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.6680    0.6108   -1.0492 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3144    0.7704    0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1219    0.0939    0.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5583   -0.9619    0.1205 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.8167   -0.6043   -2.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3331   -0.7149   -2.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7249    0.0160   -0.8282 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2093    1.3602   -1.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5621   -0.8443    1.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2421   -0.0761   -0.7075 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6010   -1.3971   -1.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8925   -1.1253   -2.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332   -0.3591   -3.8301 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5554    3.0832    1.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3501    2.0819    2.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1613    1.3918   -1.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1788    1.8905    0.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4040   -0.2791    1.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0190158

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2C(O)C(O)C(OC3CCC4(C)C(CCC5(C)C4CCC4(C)C6CC(C)(C)CCC6(CCC54C)C(O)=O)C3(C)CO)OC2CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C43H72O13/c1-22-28(46)29(47)31(49)34(53-22)56-33-23(20-44)54-35(32(50)30(33)48)55-27-11-12-38(4)24(39(27,5)21-45)9-13-40(6)25(38)10-14-41(7)26-19-37(2,3)15-17-43(26,36(51)52)18-16-42(40,41)8/h22-35,44-50H,9-21H2,1-8H3,(H,51,52)

> <INCHI_KEY>
STXDSCYYKKEUSA-UHFFFAOYSA-N

> <FORMULA>
C43H72O13

> <MOLECULAR_WEIGHT>
797.036

> <EXACT_MASS>
796.497292378

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
88.4798760065558

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-9-(hydroxymethyl)-2,2,6a,6b,9,12a,14a-heptamethyl-docosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
3.48

> <JCHEM_LOGP>
3.524927553333333

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.946724969256527

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.7977747114484774

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7857236635130302

> <JCHEM_POLAR_SURFACE_AREA>
215.82999999999996

> <JCHEM_REFRACTIVITY>
202.30720000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-9-(hydroxymethyl)-2,2,6a,6b,9,12a,14a-heptamethyl-tetradecahydro-1H-picene-4a-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      12.114  -7.232   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.654  -7.232   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      14.424  -5.898   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      15.964  -5.898   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      16.734  -4.565   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      15.964  -3.231   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.424  -3.231   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      13.654  -4.565   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      13.654  -1.897   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      12.114  -1.897   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      14.424  -0.564   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      13.654   0.770   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.264  -0.564   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.644  -0.564   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.831  -2.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.883  -1.090   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.023   3.635   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.334   3.437   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -0.206   3.437   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       2.104   4.771   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.650   2.920   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.397   3.643   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      12.757   4.366   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      15.964  -0.564   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      16.734  -1.897   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      18.274  -1.897   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      19.044  -3.231   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      16.734  -7.232   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      18.274  -7.232   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      15.964  -8.566   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      16.734  -9.899   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      14.424  -8.566   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      13.654  -9.899   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   55                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   51                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   48                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   47                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   43                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18   23                                             
CONECT   17   16                                                            
CONECT   18   16   19   43                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23   38                                             
CONECT   22   21                                                            
CONECT   23   21   16   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28   38                                             
CONECT   27   26                                                            
CONECT   28   26   29   35                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   28   36   40                                             
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   21   26   39                                             
CONECT   39   38                                                            
CONECT   40   35   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   18   13   44   45                                             
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45                                                            
CONECT   47   11   48                                                       
CONECT   48   47    6   49                                                  
CONECT   49   48   50                                                       
CONECT   50   49                                                            
CONECT   51    4   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53    2   56                                                  
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  124    0
END

View in JSmol

Synonyms

Value	Source
10-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-9-(hydroxymethyl)-2,2,6a,6b,9,12a,14a-heptamethyl-docosahydropicene-4a-carboxylate	Generator

Chemical Formula

C₄₃H₇₂O₁₃

Average Mass

797.0360 Da

Monoisotopic Mass

796.49729 Da

IUPAC Name

10-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-9-(hydroxymethyl)-2,2,6a,6b,9,12a,14a-heptamethyl-docosahydropicene-4a-carboxylic acid

Traditional Name

10-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-9-(hydroxymethyl)-2,2,6a,6b,9,12a,14a-heptamethyl-tetradecahydro-1H-picene-4a-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1OC(OC2C(O)C(O)C(OC3CCC4(C)C(CCC5(C)C4CCC4(C)C6CC(C)(C)CCC6(CCC54C)C(O)=O)C3(C)CO)OC2CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C43H72O13/c1-22-28(46)29(47)31(49)34(53-22)56-33-23(20-44)54-35(32(50)30(33)48)55-27-11-12-38(4)24(39(27,5)21-45)9-13-40(6)25(38)10-14-41(7)26-19-37(2,3)15-17-43(26,36(51)52)18-16-42(40,41)8/h22-35,44-50H,9-21H2,1-8H3,(H,51,52)

InChI Key

STXDSCYYKKEUSA-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
Clematis grata	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
Steroid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Disaccharide
Glycosyl compound
O-glycosyl compound
Fatty acyl
Oxane
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Acetal
Monocarboxylic acid or derivatives
Polyol
Organic oxygen compound
Organic oxide
Alcohol
Carbonyl group
Organooxygen compound
Primary alcohol
Hydrocarbon derivative
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	3.48	ALOGPS
logP	3.52	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	4.8	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	215.83 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	202.31 m³·mol⁻¹	ChemAxon
Polarizability	88.48 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 10-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-9-(hydroxymethyl)-2,2,6a,6b,9,12a,14a-heptamethyl-tetradecahydro-1h-picene-4a-carboxylic acid (NP0190158)

MOL for NP0190158 (10-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-9-(hydroxymethyl)-2,2,6a,6b,9,12a,14a-heptamethyl-tetradecahydro-1h-picene-4a-carboxylic acid)

3D MOL for NP0190158 (10-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-9-(hydroxymethyl)-2,2,6a,6b,9,12a,14a-heptamethyl-tetradecahydro-1h-picene-4a-carboxylic acid)

3D SDF for NP0190158 (10-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-9-(hydroxymethyl)-2,2,6a,6b,9,12a,14a-heptamethyl-tetradecahydro-1h-picene-4a-carboxylic acid)

3D-SDF for NP0190158 (10-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-9-(hydroxymethyl)-2,2,6a,6b,9,12a,14a-heptamethyl-tetradecahydro-1h-picene-4a-carboxylic acid)

PDB for NP0190158 (10-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-9-(hydroxymethyl)-2,2,6a,6b,9,12a,14a-heptamethyl-tetradecahydro-1h-picene-4a-carboxylic acid)

3D PDB for NP0190158 (10-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-9-(hydroxymethyl)-2,2,6a,6b,9,12a,14a-heptamethyl-tetradecahydro-1h-picene-4a-carboxylic acid)

SMILES for NP0190158 (10-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-9-(hydroxymethyl)-2,2,6a,6b,9,12a,14a-heptamethyl-tetradecahydro-1h-picene-4a-carboxylic acid)

INCHI for NP0190158 (10-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-9-(hydroxymethyl)-2,2,6a,6b,9,12a,14a-heptamethyl-tetradecahydro-1h-picene-4a-carboxylic acid)

Structure for NP0190158 (10-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-9-(hydroxymethyl)-2,2,6a,6b,9,12a,14a-heptamethyl-tetradecahydro-1h-picene-4a-carboxylic acid)

3D Structure for NP0190158 (10-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-9-(hydroxymethyl)-2,2,6a,6b,9,12a,14a-heptamethyl-tetradecahydro-1h-picene-4a-carboxylic acid)