NP-MRD: Showing NP-Card for 18-Dehydroursolic acid 3-arabinoside (NP0336301)

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Record Information

Version

2.0

Created at

2024-09-11 05:36:47 UTC

Updated at

2024-09-11 05:36:47 UTC

NP-MRD ID

NP0336301

Secondary Accession Numbers

None

Natural Product Identification

Common Name

18-Dehydroursolic acid 3-arabinoside

Description

18-Dehydroursolic acid 3-arabinoside belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on 18-Dehydroursolic acid 3-arabinoside.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262308092D          

 42 47  0  0  0  0            999 V2000
   -2.5536   -9.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2680   -9.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2680  -10.7054    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5536  -11.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8391  -10.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8391   -9.8803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1246   -9.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1246  -11.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4102  -10.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4102   -9.8803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4102   -8.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1246   -8.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3043   -9.4678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3043   -8.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0188   -8.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0188   -9.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7332   -9.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7332   -8.6428    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7332   -6.9928    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0188   -7.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4477   -8.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4477   -7.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8391   -9.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3043   -6.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7332   -6.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4477   -9.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1622   -8.6428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4477   -9.8803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5536  -11.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2680  -11.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3043  -10.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4102   -9.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6970   -9.8804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4114   -9.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1259   -9.8804    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1259  -10.7054    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4115  -11.1179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6970  -10.7054    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9825  -11.1179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4114  -11.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8404  -11.1179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8404   -9.4679    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
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 15 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 15 18  1  0  0  0  0
 20 15  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 19 22  1  0  0  0  0
  6 23  1  1  0  0  0
 20 24  1  0  0  0  0
 19 25  1  6  0  0  0
 18 26  1  1  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
  3 39  1  1  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
 13 31  1  6  0  0  0
 10 32  1  1  0  0  0
 33 34  1  0  0  0  0
 34 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
 33 38  1  0  0  0  0
 38 39  1  1  0  0  0
 37 40  1  6  0  0  0
 36 41  1  1  0  0  0
 35 42  1  1  0  0  0
M  END


  Mrv2104 05262308092D          

 42 47  0  0  0  0            999 V2000
   -2.5536   -9.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2680   -9.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2680  -10.7054    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5536  -11.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8391  -10.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8391   -9.8803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1246   -9.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1246  -11.1179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4102  -10.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4102   -9.8803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4102   -8.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1246   -8.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3043   -9.4678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3043   -8.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0188   -8.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0188   -9.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7332   -9.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7332   -8.6428    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7332   -6.9928    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0188   -7.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4477   -8.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4477   -7.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8391   -9.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3043   -6.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7332   -6.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4477   -9.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1622   -8.6428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4477   -9.8803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5536  -11.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2680  -11.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3043  -10.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4102   -9.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6970   -9.8804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4114   -9.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1259   -9.8804    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1259  -10.7054    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4115  -11.1179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6970  -10.7054    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9825  -11.1179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4114  -11.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8404  -11.1179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8404   -9.4679    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
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 15 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 15 18  1  0  0  0  0
 20 15  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 19 22  1  0  0  0  0
  6 23  1  1  0  0  0
 20 24  1  0  0  0  0
 19 25  1  6  0  0  0
 18 26  1  1  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
  3 39  1  1  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
 13 31  1  6  0  0  0
 10 32  1  1  0  0  0
 33 34  1  0  0  0  0
 34 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
 33 38  1  0  0  0  0
 38 39  1  1  0  0  0
 37 40  1  6  0  0  0
 36 41  1  1  0  0  0
 35 42  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0336301

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@@]34C)C2=C1C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C35H54O7/c1-19-10-15-35(30(39)40)17-16-33(6)21(26(35)20(19)2)8-9-24-32(5)13-12-25(31(3,4)23(32)11-14-34(24,33)7)42-29-28(38)27(37)22(36)18-41-29/h8,19,22-25,27-29,36-38H,9-18H2,1-7H3,(H,39,40)/t19-,22+,23?,24?,25+,27+,28-,29+,32+,33-,34-,35+/s2

> <INCHI_KEY>
GCGPCEUHJCFZIV-HPDIGLCUNA-N

> <FORMULA>
C35H54O7

> <MOLECULAR_WEIGHT>
586.81

> <EXACT_MASS>
586.386954079

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
67.11655601080398

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4aS,6aS,6bR,10S,12aR)-1,2,6a,6b,9,9,12a-heptamethyl-10-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13-octadecahydropicene-4a-carboxylic acid

> <JCHEM_LOGP>
4.9920674

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.246264981983844

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.659392579909198

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580623666827

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
160.7322

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4aS,6aS,6bR,10S,12aR)-1,2,6a,6b,9,9,12a-heptamethyl-10-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-3,4,5,6,7,8,8a,10,11,12,12b,13-dodecahydro-2H-picene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -4.767 -17.673   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.100 -18.443   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.100 -19.983   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.767 -20.753   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.433 -19.983   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.433 -18.443   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.099 -17.673   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.099 -20.753   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.766 -19.983   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.766 -18.443   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.766 -15.363   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.099 -16.133   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.568 -17.673   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.568 -16.133   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.902 -15.363   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.902 -18.443   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.235 -17.673   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.235 -16.133   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.235 -13.053   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.902 -13.823   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.569 -15.363   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.569 -13.823   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.433 -16.903   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.568 -13.053   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.235 -11.513   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.569 -16.903   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.903 -16.133   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       4.569 -18.443   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.767 -22.293   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.100 -21.523   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.568 -19.213   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.766 -16.903   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -8.768 -18.443   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0     -10.101 -17.673   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -11.435 -18.443   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -11.435 -19.983   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -10.101 -20.753   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.768 -19.983   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -7.434 -20.753   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0     -10.101 -22.293   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0     -12.769 -20.753   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -12.769 -17.673   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   39                                                  
CONECT    4    3    5   29   30                                             
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5   23                                             
CONECT    7    6   10   12                                                  
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   13    7   32                                             
CONECT   11   12   14                                                       
CONECT   12    7   11                                                       
CONECT   13   10   14   16   31                                             
CONECT   14   11   15   13                                                  
CONECT   15   14   18   20                                                  
CONECT   16   13   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   21   15   26                                             
CONECT   19   20   22   25                                                  
CONECT   20   15   19   24                                                  
CONECT   21   18   22                                                       
CONECT   22   21   19                                                       
CONECT   23    6                                                            
CONECT   24   20                                                            
CONECT   25   19                                                            
CONECT   26   18   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29    4                                                            
CONECT   30    4                                                            
CONECT   31   13                                                            
CONECT   32   10                                                            
CONECT   33   34   38                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   42                                                  
CONECT   36   35   37   41                                                  
CONECT   37   36   38   40                                                  
CONECT   38   37   33   39                                                  
CONECT   39    3   38                                                       
CONECT   40   37                                                            
CONECT   41   36                                                            
CONECT   42   35                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   94    0
END

View in JSmol

Synonyms

Value	Source
18-Dehydroursolate 3-arabinoside	Generator

Chemical Formula

C₃₅H₅₄O₇

Average Mass

586.8100 Da

Monoisotopic Mass

586.38695 Da

IUPAC Name

(2R,4aS,6aS,6bR,10S,12aR)-1,2,6a,6b,9,9,12a-heptamethyl-10-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13-octadecahydropicene-4a-carboxylic acid

Traditional Name

(2R,4aS,6aS,6bR,10S,12aR)-1,2,6a,6b,9,9,12a-heptamethyl-10-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-3,4,5,6,7,8,8a,10,11,12,12b,13-dodecahydro-2H-picene-4a-carboxylic acid

CAS Registry Number

Not Available

SMILES

C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@@]34C)C2=C1C)C(O)=O

InChI Identifier

InChI=1/C35H54O7/c1-19-10-15-35(30(39)40)17-16-33(6)21(26(35)20(19)2)8-9-24-32(5)13-12-25(31(3,4)23(32)11-14-34(24,33)7)42-29-28(38)27(37)22(36)18-41-29/h8,19,22-25,27-29,36-38H,9-18H2,1-7H3,(H,39,40)/t19-,22+,23?,24?,25+,27+,28-,29+,32+,33-,34-,35+/s2

InChI Key

GCGPCEUHJCFZIV-HPDIGLCUNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound 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
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Secondary alcohol
Acetal
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Oxacycle
Polyol
Organoheterocyclic compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.99	ChemAxon
pKa (Strongest Acidic)	4.66	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.45 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	160.73 m³·mol⁻¹	ChemAxon
Polarizability	67.12 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 18-Dehydroursolic acid 3-arabinoside (NP0336301)

MOL for NP0336301 (18-Dehydroursolic acid 3-arabinoside)

3D MOL for NP0336301 (18-Dehydroursolic acid 3-arabinoside)

3D SDF for NP0336301 (18-Dehydroursolic acid 3-arabinoside)

3D-SDF for NP0336301 (18-Dehydroursolic acid 3-arabinoside)

PDB for NP0336301 (18-Dehydroursolic acid 3-arabinoside)

3D PDB for NP0336301 (18-Dehydroursolic acid 3-arabinoside)

SMILES for NP0336301 (18-Dehydroursolic acid 3-arabinoside)

INCHI for NP0336301 (18-Dehydroursolic acid 3-arabinoside)

Structure for NP0336301 (18-Dehydroursolic acid 3-arabinoside)

3D Structure for NP0336301 (18-Dehydroursolic acid 3-arabinoside)