Np mrd loader

Showing NP-Card for Alliospiroside A (NP0047218)

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Record Information
Version2.0
Created at2022-03-17 20:36:33 UTC
Updated at2022-03-17 20:36:33 UTC
NP-MRD IDNP0047218
Secondary Accession NumbersNone
Natural Product Identification
Common NameAlliospiroside A
DescriptionAlliospiroside A belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Alliospiroside A is found in Dracaena angustifolia, Dracaena concinna and Liriope spicata. Alliospiroside A is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0047218 (Alliospiroside A)


  Mrv0541 02241223332D          

 50 57  0  0  0  0            999 V2000
   -3.4569   -3.7126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7433   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7433   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282   -3.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3132   -3.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5994   -3.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1155   -3.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1155   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8291   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6143   -2.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0996   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6143   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0996   -0.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8438    0.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3132   -1.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3132   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5994   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5994   -1.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1155   -0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8291   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9157   -0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8834   -1.3942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8834   -0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369   -0.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3052   -0.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2186    0.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8869    0.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4650    0.7356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981    0.2517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7433   -0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4569   -1.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1719   -0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1719    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4569    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7433    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4569    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8869    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7433    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7433    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282    2.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3132    2.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3132    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5994    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4569    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  4  5  1  0  0  0  0
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 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
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 35 40  1  0  0  0  0
 36 37  1  0  0  0  0
 36 39  1  0  0  0  0
 37 38  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
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 42 43  1  0  0  0  0
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 43 50  1  0  0  0  0
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 44 49  1  0  0  0  0
 45 46  1  0  0  0  0
 45 48  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
Download

3D MOL for NP0047218 (Alliospiroside A)

Download
3D SDF for NP0047218 (Alliospiroside A)

  Mrv0541 02241223332D          

 50 57  0  0  0  0            999 V2000
   -3.4569   -3.7126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7433   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7433   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282   -3.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3132   -3.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5994   -3.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1155   -3.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1155   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8291   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6143   -2.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0996   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6143   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0996   -0.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8438    0.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3132   -1.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3132   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5994   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5994   -1.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1155   -0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8291   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9157   -0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8834   -1.3942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8834   -0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369   -0.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3052   -0.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2186    0.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8869    0.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4650    0.7356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981    0.2517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7433   -0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4569   -1.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1719   -0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1719    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0282    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4569    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8869    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7433    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0282    2.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3132    2.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3132    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5994    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5994    2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0282    3.7126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4569    2.8876    0.0000 C   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
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
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 11 12  1  0  0  0  0
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 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
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 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 25 26  1  0  0  0  0
 25 31  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
 32 33  1  0  0  0  0
 32 37  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
 35 40  1  0  0  0  0
 36 37  1  0  0  0  0
 36 39  1  0  0  0  0
 37 38  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 46  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 50  1  0  0  0  0
 44 45  1  0  0  0  0
 44 49  1  0  0  0  0
 45 46  1  0  0  0  0
 45 48  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0047218

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C2C(CC3C4CC=C5CC(O)CC(OC6OCC(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C5(C)C4CCC23C)OC11CCC(C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C38H60O12/c1-17-8-11-38(46-15-17)18(2)28-26(50-38)14-24-22-7-6-20-12-21(39)13-27(37(20,5)23(22)9-10-36(24,28)4)48-35-33(30(42)25(40)16-45-35)49-34-32(44)31(43)29(41)19(3)47-34/h6,17-19,21-35,39-44H,7-16H2,1-5H3

> <INCHI_KEY>
SKHJNNFXCKTDBG-UHFFFAOYSA-N

> <FORMULA>
C38H60O12

> <MOLECULAR_WEIGHT>
708.8758

> <EXACT_MASS>
708.408477384

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
77.81597787041864

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4,5-dihydroxy-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-16'-oloxy}oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
1.82

> <JCHEM_LOGP>
1.7592739983333319

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.785925374608848

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.126550113882153

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7504752716101084

> <JCHEM_POLAR_SURFACE_AREA>
176.76

> <JCHEM_REFRACTIVITY>
179.05820000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4,5-dihydroxy-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-16'-oloxy}oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0047218 (Alliospiroside A)
Download
PDB for NP0047218 (Alliospiroside A)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -6.453  -6.930   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -5.121  -6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.121  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.786  -3.850   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.786  -2.310   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.786  -6.928   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.451  -6.157   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.119  -6.928   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.216  -6.157   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.216  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.548  -3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.013  -4.325   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.919  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.013  -1.833   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.919  -0.588   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.442   0.878   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.451  -3.077   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.451  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.119  -3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.119  -2.307   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.216  -1.537   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.548  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.709  -0.778   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.382  -2.603   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.382  -1.063   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.789  -1.689   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.036  -0.783   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.875   0.747   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.122   1.653   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.468   1.373   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.223   0.470   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -5.121  -1.537   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -6.453  -2.307   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -7.788  -1.537   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.788   0.000   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.453   0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.121   0.000   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -3.786   0.770   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -6.453   2.310   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -9.122   0.770   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -3.786   2.310   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -5.121   3.080   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -5.121   4.620   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.786   5.393   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.451   4.623   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.451   3.080   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -1.119   2.310   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -1.119   5.390   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -3.786   6.930   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -6.453   5.390   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   18                                                  
CONECT    5    4   32                                                       
CONECT    6    2    7                                                       
CONECT    7    6    8   18                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   19                                                  
CONECT   11   10   12   22                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   24                                                  
CONECT   14   13   15   22                                                  
CONECT   15   14   16   25                                                  
CONECT   16   15                                                            
CONECT   17   18                                                            
CONECT   18    4    7   17   19                                             
CONECT   19   10   18   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   11   14   21   23                                             
CONECT   23   22                                                            
CONECT   24   13   25                                                       
CONECT   25   15   24   26   31                                             
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   25   30                                                       
CONECT   32    5   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37   39                                                  
CONECT   37   32   36   38                                                  
CONECT   38   37   41                                                       
CONECT   39   36                                                            
CONECT   40   35                                                            
CONECT   41   38   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   50                                                  
CONECT   44   43   45   49                                                  
CONECT   45   44   46   48                                                  
CONECT   46   41   45   47                                                  
CONECT   47   46                                                            
CONECT   48   45                                                            
CONECT   49   44                                                            
CONECT   50   43                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  114    0
END

Download
3D PDB for NP0047218 (Alliospiroside A)
Download
SMILES for NP0047218 (Alliospiroside A)
CC1C2C(CC3C4CC=C5CC(O)CC(OC6OCC(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C5(C)C4CCC23C)OC11CCC(C)CO1
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INCHI for NP0047218 (Alliospiroside A)
InChI=1S/C38H60O12/c1-17-8-11-38(46-15-17)18(2)28-26(50-38)14-24-22-7-6-20-12-21(39)13-27(37(20,5)23(22)9-10-36(24,28)4)48-35-33(30(42)25(40)16-45-35)49-34-32(44)31(43)29(41)19(3)47-34/h6,17-19,21-35,39-44H,7-16H2,1-5H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC38H60O12
Average Mass708.8758 Da
Monoisotopic Mass708.40848 Da
IUPAC Name2-[(4,5-dihydroxy-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-16'-oloxy}oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol
Traditional Name2-[(4,5-dihydroxy-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-en-16'-oloxy}oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol
CAS Registry NumberNot Available
SMILES
CC1C2C(CC3C4CC=C5CC(O)CC(OC6OCC(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C5(C)C4CCC23C)OC11CCC(C)CO1
InChI Identifier
InChI=1S/C38H60O12/c1-17-8-11-38(46-15-17)18(2)28-26(50-38)14-24-22-7-6-20-12-21(39)13-27(37(20,5)23(22)9-10-36(24,28)4)48-35-33(30(42)25(40)16-45-35)49-34-32(44)31(43)29(41)19(3)47-34/h6,17-19,21-35,39-44H,7-16H2,1-5H3
InChI KeySKHJNNFXCKTDBG-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Allium cepaFooDB
Dracaena angustifoliaLOTUS Database
Dracaena concinnaLOTUS Database
Liriope spicataLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassSteroids and steroid derivatives  
Sub ClassSteroidal glycosides  
Direct ParentSteroidal saponins  
Alternative Parents
Substituents
  • Steroidal saponin
    • 

  • Triterpenoid
    • 

  • Spirostane skeleton
    • 

  • 3-hydroxy-delta-5-steroid
    • 

  • 3-hydroxysteroid
    • 

  • Hydroxysteroid
    • 

  • Delta-5-steroid
    • 

  • Disaccharide
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Ketal
    • 

  • Oxane
    • 

  • Cyclic alcohol
    • 

  • Tetrahydrofuran
    • 

  • Secondary alcohol
    • 

  • Polyol
    • 

  • Oxacycle
    • 

  • Acetal
    • 

  • Organoheterocyclic compound
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxygen compound
    • 

  • Alcohol
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.82ALOGPS
logP1.76ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)12.13ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area176.76 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity179.06 m³·mol⁻¹ChemAxon
Polarizability77.82 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB007854  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3509806  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available