NP-MRD: Showing NP-Card for Medicagenic acid 3-O-[a-D-glucosyl-(1->4)-b-D-glucoside] (NP0336065)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2024-09-11 04:34:36 UTC

Updated at

2024-09-11 04:34:37 UTC

NP-MRD ID

NP0336065

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Medicagenic acid 3-O-[a-D-glucosyl-(1->4)-b-D-glucoside]

Description

Based on a literature review very few articles have been published on Medicagenic acid 3-O-[a-D-glucosyl-(1->4)-b-D-glucoside].

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262307062D          

 58 64  0  0  0  0            999 V2000
    5.7251    2.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7251    1.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0088    0.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0088   -0.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2883   -0.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5666   -0.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5666   -0.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8598   -1.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1380   -1.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4149   -1.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7082   -1.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2307   -2.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4149    0.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4149   -0.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7082   -0.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014   -0.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0137   -1.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7205   -1.6642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4423   -1.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1490   -1.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1490   -2.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6420   -2.1443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1692   -2.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4469   -3.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7205   -0.0144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4423   -0.4131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1490   -0.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1490    0.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8556    1.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5775   -1.6464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8708   -1.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8556   -0.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5775    0.0035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2841   -0.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0033    0.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0033    0.8380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2841   -1.2243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0005   -1.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0005   -2.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7155   -2.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4304   -1.6382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7169   -1.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7155   -0.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4304    0.0117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2897    2.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2897    1.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5666    0.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8598    1.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1531    0.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1380   -0.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8598   -0.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7183   -0.4571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7183    0.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4304    0.7817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5490    3.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0116    2.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4891    3.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2722   -1.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 56  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 46  1  0  0  0  0
  3 53  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
  6 47  1  0  0  0  0
  6 51  1  0  0  0  0
  8  9  1  0  0  0  0
  8 51  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 11 23  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 50  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  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 26  1  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 32  1  0  0  0  0
 28 29  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
 34 37  1  0  0  0  0
 35 36  1  0  0  0  0
 35 43  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 42  1  0  0  0  0
 39 40  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 45 46  1  0  0  0  0
 45 56  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 58  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  END


  Mrv2104 05262307062D          

 58 64  0  0  0  0            999 V2000
    5.7251    2.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7251    1.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0088    0.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0088   -0.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2883   -0.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5666   -0.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5666   -0.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8598   -1.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1380   -1.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4149   -1.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7082   -1.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2307   -2.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4149    0.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4149   -0.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7082   -0.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014   -0.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0137   -1.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7205   -1.6642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4423   -1.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1490   -1.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1490   -2.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6420   -2.1443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1692   -2.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4469   -3.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7205   -0.0144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4423   -0.4131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1490   -0.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1490    0.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8556    1.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5775   -1.6464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8708   -1.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8556   -0.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5775    0.0035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2841   -0.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0033    0.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0033    0.8380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2841   -1.2243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0005   -1.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0005   -2.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7155   -2.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4304   -1.6382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7169   -1.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7155   -0.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4304    0.0117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2897    2.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2897    1.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5666    0.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8598    1.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1531    0.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1380   -0.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8598   -0.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7183   -0.4571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7183    0.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4304    0.7817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5490    3.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0116    2.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4891    3.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2722   -1.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 56  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 46  1  0  0  0  0
  3 53  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
  6 47  1  0  0  0  0
  6 51  1  0  0  0  0
  8  9  1  0  0  0  0
  8 51  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 11 23  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 50  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  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 26  1  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 32  1  0  0  0  0
 28 29  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
 34 37  1  0  0  0  0
 35 36  1  0  0  0  0
 35 43  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 42  1  0  0  0  0
 39 40  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 45 46  1  0  0  0  0
 45 56  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 58  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336065

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(C)(C5CCC34C)C(O)=O)C2C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C42H66O16/c1-37(2)11-13-42(36(53)54)14-12-39(4)19(20(42)15-37)7-8-24-38(3)16-21(45)32(41(6,35(51)52)25(38)9-10-40(24,39)5)58-34-30(50)28(48)31(23(18-44)56-34)57-33-29(49)27(47)26(46)22(17-43)55-33/h7,20-34,43-50H,8-18H2,1-6H3,(H,51,52)(H,53,54)

> <INCHI_KEY>
AFLNGLSTOJPKJJ-UHFFFAOYNA-N

> <FORMULA>
C42H66O16

> <MOLECULAR_WEIGHT>
826.974

> <EXACT_MASS>
826.435086045

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
88.04730609421063

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4,8a-dicarboxylic acid

> <JCHEM_LOGP>
1.169951134

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.846678768522376

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.066654104364298

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1762530189198395

> <JCHEM_POLAR_SURFACE_AREA>
273.35999999999996

> <JCHEM_REFRACTIVITY>
201.52980000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic 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      10.687   3.766   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.687   2.226   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.350   1.454   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.350  -0.076   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.005  -0.851   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.658  -0.076   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.658  -1.598   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.338  -2.360   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.991  -3.138   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.641  -2.360   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.322  -3.122   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.297  -4.292   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.641   0.735   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.641  -0.805   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.322  -0.042   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.003  -0.805   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.026  -2.345   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.345  -3.107   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.692  -2.326   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.011  -3.089   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.011  -4.613   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -1.198  -4.003   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.316  -4.280   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.834  -5.730   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -1.345  -0.027   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -2.692  -0.771   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -4.011  -0.009   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.011   1.546   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -5.330   2.309   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -6.678  -3.073   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -5.359  -2.311   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.330  -0.771   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -6.678   0.007   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -7.997  -0.756   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -9.339   0.019   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -9.339   1.564   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -7.997  -2.285   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -9.334  -3.058   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -9.334  -4.595   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -10.669  -5.368   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0     -12.003  -3.058   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0     -10.672  -2.288   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -10.669  -0.748   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     -12.003   0.022   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       8.007   3.782   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.007   2.229   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.658   1.482   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.338   2.242   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.019   1.482   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       3.991  -0.027   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.338  -0.835   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      10.674  -0.853   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      10.674   0.689   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      12.003   1.459   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      10.358   5.717   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       9.355   4.534   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       8.380   5.730   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       6.108  -2.170   0.000  0.00  0.00           C+0
CONECT    1    2   56                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   46   53                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   47   51                                             
CONECT    7    6                                                            
CONECT    8    9   51                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12   17   23                                             
CONECT   12   11                                                            
CONECT   13   14                                                            
CONECT   14   10   13   15   50                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   25                                                  
CONECT   17   11   16   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   26                                                  
CONECT   20   19   21   31                                                  
CONECT   21   20                                                            
CONECT   22   23                                                            
CONECT   23   11   22   24                                                  
CONECT   24   23                                                            
CONECT   25   16                                                            
CONECT   26   19   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   31                                                            
CONECT   31   20   30   32                                                  
CONECT   32   27   31   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   37                                                  
CONECT   35   34   36   43                                                  
CONECT   36   35                                                            
CONECT   37   34   38                                                       
CONECT   38   37   39   42                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   42                                                            
CONECT   42   38   41   43                                                  
CONECT   43   35   42   44                                                  
CONECT   44   43                                                            
CONECT   45   46   56                                                       
CONECT   46    3   45   47                                                  
CONECT   47    6   46   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   14   49   51                                                  
CONECT   51    6    8   50   58                                             
CONECT   52   53                                                            
CONECT   53    3   52   54                                                  
CONECT   54   53                                                            
CONECT   55   56                                                            
CONECT   56    1   45   55   57                                             
CONECT   57   56                                                            
CONECT   58   51                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  128    0
END

View in JSmol

Synonyms

Value	Source
Medicagenate 3-O-[a-D-glucosyl-(1->4)-b-D-glucoside]	Generator

Chemical Formula

C₄₂H₆₆O₁₆

Average Mass

826.9740 Da

Monoisotopic Mass

826.43509 Da

IUPAC Name

3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4,8a-dicarboxylic acid

Traditional Name

3-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid

CAS Registry Number

Not Available

SMILES

CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(C)(C5CCC34C)C(O)=O)C2C1)C(O)=O

InChI Identifier

InChI=1/C42H66O16/c1-37(2)11-13-42(36(53)54)14-12-39(4)19(20(42)15-37)7-8-24-38(3)16-21(45)32(41(6,35(51)52)25(38)9-10-40(24,39)5)58-34-30(50)28(48)31(23(18-44)56-34)57-33-29(49)27(47)26(46)22(17-43)55-33/h7,20-34,43-50H,8-18H2,1-6H3,(H,51,52)(H,53,54)

InChI Key

AFLNGLSTOJPKJJ-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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	1.17	ChemAxon
pKa (Strongest Acidic)	4.07	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	273.36 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	201.53 m³·mol⁻¹	ChemAxon
Polarizability	88.05 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

Not Available

Showing NP-Card for Medicagenic acid 3-O-[a-D-glucosyl-(1->4)-b-D-glucoside] (NP0336065)

MOL for NP0336065 (Medicagenic acid 3-O-[a-D-glucosyl-(1->4)-b-D-glucoside])

3D MOL for NP0336065 (Medicagenic acid 3-O-[a-D-glucosyl-(1->4)-b-D-glucoside])

3D SDF for NP0336065 (Medicagenic acid 3-O-[a-D-glucosyl-(1->4)-b-D-glucoside])

3D-SDF for NP0336065 (Medicagenic acid 3-O-[a-D-glucosyl-(1->4)-b-D-glucoside])

PDB for NP0336065 (Medicagenic acid 3-O-[a-D-glucosyl-(1->4)-b-D-glucoside])

3D PDB for NP0336065 (Medicagenic acid 3-O-[a-D-glucosyl-(1->4)-b-D-glucoside])

SMILES for NP0336065 (Medicagenic acid 3-O-[a-D-glucosyl-(1->4)-b-D-glucoside])

INCHI for NP0336065 (Medicagenic acid 3-O-[a-D-glucosyl-(1->4)-b-D-glucoside])

Structure for NP0336065 (Medicagenic acid 3-O-[a-D-glucosyl-(1->4)-b-D-glucoside])

3D Structure for NP0336065 (Medicagenic acid 3-O-[a-D-glucosyl-(1->4)-b-D-glucoside])