NP-MRD: Showing NP-Card for (3,4,5-trihydroxy-6-{[7-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-1-(1-hydroxyethyl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl]oxy}oxan-2-yl)methoxysulfonic acid (NP0186616)

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Record Information

Version

2.0

Created at

2022-09-04 02:32:04 UTC

Updated at

2022-09-04 02:32:05 UTC

NP-MRD ID

NP0186616

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3,4,5-trihydroxy-6-{[7-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-1-(1-hydroxyethyl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl]oxy}oxan-2-yl)methoxysulfonic acid

Description

[(3,4,5-Trihydroxy-6-{[5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-14-(1-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-13-yl]oxy}oxan-2-yl)methoxy]sulfonic acid belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. (3,4,5-trihydroxy-6-{[7-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-1-(1-hydroxyethyl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl]oxy}oxan-2-yl)methoxysulfonic acid is found in Periploca graeca. [(3,4,5-Trihydroxy-6-{[5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-14-(1-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-13-yl]oxy}oxan-2-yl)methoxy]sulfonic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171509462D          

 59 65  0  0  0  0            999 V2000
   -0.5719    2.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8522    2.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6643    1.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9446    1.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7567    0.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0370    0.1699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5052   -0.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931   -0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128    0.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613   -0.9463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416   -1.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2537   -1.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7855   -1.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5976   -1.3819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8779   -2.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098   -2.3529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976   -2.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -1.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -1.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266   -1.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3387   -1.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4311   -0.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -1.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -0.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826   -2.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -2.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168   -2.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7927   -2.5812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9380   -3.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3073   -3.9252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4525   -4.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8218   -5.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9670   -6.0812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8044   -5.9823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2284   -5.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3736   -5.8297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8591   -4.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6350   -4.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7139   -3.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3446   -3.1418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -1.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9830   -0.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111   -0.9700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705   -2.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -3.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -3.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -2.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -2.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2886    1.5765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5401    2.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1961    2.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9158    3.2736    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
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 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
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
 33 40  1  0  0  0  0
 40 41  1  0  0  0  0
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 42 43  1  0  0  0  0
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 31 44  1  0  0  0  0
 44 45  1  0  0  0  0
 29 46  1  0  0  0  0
 25 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 27 50  1  0  0  0  0
 22 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 20 53  1  0  0  0  0
 53 54  1  0  0  0  0
 17 54  1  0  0  0  0
  5 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
  3 58  1  0  0  0  0
 58 59  1  0  0  0  0
M  END

     RDKit          3D

127133  0  0  0  0  0  0  0  0999 V2000
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   -4.9580    0.2270    0.5620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0473    0.8371    1.1422 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6590    2.2960    1.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9866    2.7565    0.1333 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8287    2.0226    0.0086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6636    2.6977    0.1183 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7967    2.6499   -1.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4109    3.1307   -0.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3088    2.5794    0.2597 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5787    3.7206    1.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6046    1.5759    0.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3336    0.3071    1.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9515   -0.3111    0.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5499    0.5505   -0.5732 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8668   -0.0276   -0.9160 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6417   -0.5777    0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0746   -0.4307   -0.2660 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.9985   -1.6961    1.1307 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3338   -1.0037    0.9851 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000   -1.3642    2.0217 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8566   -1.7586    2.2820 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0757    2.1662   -1.9535 C   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>
NP0186616

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1CC(OC2C(C)OC(CC2OC)OC2CCC3(C)C4CCC5(C)C(CC(OC6OC(COS(O)(=O)=O)C(O)C(O)C6O)C5C(C)O)C4CC=C3C2)OC(C)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C41H68O17S/c1-19(42)33-27(56-39-37(46)36(45)35(44)30(57-39)18-52-59(47,48)49)15-26-24-9-8-22-14-23(10-12-40(22,4)25(24)11-13-41(26,33)5)55-31-17-29(51-7)38(21(3)54-31)58-32-16-28(50-6)34(43)20(2)53-32/h8,19-21,23-39,42-46H,9-18H2,1-7H3,(H,47,48,49)

> <INCHI_KEY>
BZMNYUKJRNMJQA-UHFFFAOYSA-N

> <FORMULA>
C41H68O17S

> <MOLECULAR_WEIGHT>
865.04

> <EXACT_MASS>
864.417721904

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_POLARIZABILITY>
92.86977497159268

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(3,4,5-trihydroxy-6-{[5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-14-(1-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl]oxy}oxan-2-yl)methoxy]sulfonic acid

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
0.175013699269948

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.170537961861173

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8912226951743598

> <JCHEM_PKA_STRONGEST_BASIC>
-2.72430325816992

> <JCHEM_POLAR_SURFACE_AREA>
238.58999999999995

> <JCHEM_REFRACTIVITY>
206.98080000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3,4,5-trihydroxy-6-{[5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-14-(1-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl]oxy}oxan-2-yl)methoxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -1.068   5.204   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.591   3.756   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.107   3.485   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.630   2.037   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.146   1.766   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -5.669   0.317   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -4.676  -0.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.160  -0.589   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.637   0.859   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.168  -1.766   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.691  -3.215   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.207  -3.486   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.200  -2.309   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -6.716  -2.580   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -7.239  -4.028   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.698  -4.392   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.182  -4.121   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.341  -2.673   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.857  -2.402   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.850  -3.579   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.373  -2.131   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.366  -3.308   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.889  -1.859   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.405  -1.588   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.398  -2.766   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.069  -1.380   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.874  -4.214   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.090  -5.159   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.365  -4.295   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      10.813  -4.818   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      11.084  -6.334   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       9.907  -7.327   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      10.178  -8.843   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.001  -9.836   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       9.272 -11.352   0.000  0.00  0.00           O+0
HETATM   36  S   UNK     0       8.094 -12.344   0.000  0.00  0.00           S+0
HETATM   37  O   UNK     0       6.917 -13.337   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       9.087 -13.522   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       7.102 -11.167   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      11.626  -9.366   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      11.897 -10.882   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      12.804  -8.373   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      14.252  -8.897   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      12.533  -6.857   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      13.710  -5.865   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       8.937  -2.816   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.882  -1.600   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.302  -0.173   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      11.407  -1.811   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       5.358  -4.485   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.835  -5.934   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       3.319  -6.205   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       2.326  -5.027   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       0.810  -5.298   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -6.139   2.943   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -5.615   4.391   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -6.608   5.569   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -4.099   4.662   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -3.576   6.111   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   58                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   55                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12    7   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   11   17                                                       
CONECT   17   16   18   54                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22   53                                             
CONECT   21   20                                                            
CONECT   22   20   23   50                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27   46                                             
CONECT   26   25                                                            
CONECT   27   25   28   50                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   46                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   44                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   40                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38   39                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   36                                                            
CONECT   40   33   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   31   45                                                  
CONECT   45   44                                                            
CONECT   46   29   25   47                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   27   22   51                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   20   54                                                  
CONECT   54   53   17                                                       
CONECT   55    5   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56    3   59                                                  
CONECT   59   58                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  130    0
END

View in JSmol

Synonyms

Value	Source
[(3,4,5-Trihydroxy-6-{[5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-14-(1-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadec-7-en-13-yl]oxy}oxan-2-yl)methoxy]sulfonate	Generator
[(3,4,5-Trihydroxy-6-{[5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-14-(1-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadec-7-en-13-yl]oxy}oxan-2-yl)methoxy]sulphonate	Generator
[(3,4,5-Trihydroxy-6-{[5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-14-(1-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadec-7-en-13-yl]oxy}oxan-2-yl)methoxy]sulphonic acid	Generator
[(3,4,5-Trihydroxy-6-{[5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-14-(1-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl]oxy}oxan-2-yl)methoxy]sulfonate	Generator
[(3,4,5-Trihydroxy-6-{[5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-14-(1-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl]oxy}oxan-2-yl)methoxy]sulphonate	Generator
[(3,4,5-Trihydroxy-6-{[5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-14-(1-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl]oxy}oxan-2-yl)methoxy]sulphonic acid	Generator

Chemical Formula

C₄₁H₆₈O₁₇S

Average Mass

865.0400 Da

Monoisotopic Mass

864.41772 Da

IUPAC Name

[(3,4,5-trihydroxy-6-{[5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-14-(1-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl]oxy}oxan-2-yl)methoxy]sulfonic acid

Traditional Name

(3,4,5-trihydroxy-6-{[5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-14-(1-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl]oxy}oxan-2-yl)methoxysulfonic acid

CAS Registry Number

Not Available

SMILES

COC1CC(OC2C(C)OC(CC2OC)OC2CCC3(C)C4CCC5(C)C(CC(OC6OC(COS(O)(=O)=O)C(O)C(O)C6O)C5C(C)O)C4CC=C3C2)OC(C)C1O

InChI Identifier

InChI=1S/C41H68O17S/c1-19(42)33-27(56-39-37(46)36(45)35(44)30(57-39)18-52-59(47,48)49)15-26-24-9-8-22-14-23(10-12-40(22,4)25(24)11-13-41(26,33)5)55-31-17-29(51-7)38(21(3)54-31)58-32-16-28(50-6)34(43)20(2)53-32/h8,19-21,23-39,42-46H,9-18H2,1-7H3,(H,47,48,49)

InChI Key

BZMNYUKJRNMJQA-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
Periploca graeca	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Steroidal glycoside
20-hydroxysteroid
Pregnane-skeleton
Hydroxysteroid
Delta-5-steroid
Disaccharide sulfate
Disaccharide
Glycosyl compound
O-glycosyl compound
Sulfuric acid ester
Oxane
Alkyl sulfate
Sulfuric acid monoester
Sulfate-ester
Organic sulfuric acid or derivatives
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Ether
Polyol
Dialkyl ether
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
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	1.18	ALOGPS
logP	0.18	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	-1.9	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	238.59 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	206.98 m³·mol⁻¹	ChemAxon
Polarizability	92.87 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

73035130

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3,4,5-trihydroxy-6-{[7-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-1-(1-hydroxyethyl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl]oxy}oxan-2-yl)methoxysulfonic acid (NP0186616)

MOL for NP0186616 ((3,4,5-trihydroxy-6-{[7-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-1-(1-hydroxyethyl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl]oxy}oxan-2-yl)methoxysulfonic acid)

3D MOL for NP0186616 ((3,4,5-trihydroxy-6-{[7-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-1-(1-hydroxyethyl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl]oxy}oxan-2-yl)methoxysulfonic acid)

3D SDF for NP0186616 ((3,4,5-trihydroxy-6-{[7-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-1-(1-hydroxyethyl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl]oxy}oxan-2-yl)methoxysulfonic acid)

3D-SDF for NP0186616 ((3,4,5-trihydroxy-6-{[7-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-1-(1-hydroxyethyl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl]oxy}oxan-2-yl)methoxysulfonic acid)

PDB for NP0186616 ((3,4,5-trihydroxy-6-{[7-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-1-(1-hydroxyethyl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl]oxy}oxan-2-yl)methoxysulfonic acid)

3D PDB for NP0186616 ((3,4,5-trihydroxy-6-{[7-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-1-(1-hydroxyethyl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl]oxy}oxan-2-yl)methoxysulfonic acid)

SMILES for NP0186616 ((3,4,5-trihydroxy-6-{[7-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-1-(1-hydroxyethyl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl]oxy}oxan-2-yl)methoxysulfonic acid)

INCHI for NP0186616 ((3,4,5-trihydroxy-6-{[7-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-1-(1-hydroxyethyl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl]oxy}oxan-2-yl)methoxysulfonic acid)

Structure for NP0186616 ((3,4,5-trihydroxy-6-{[7-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-1-(1-hydroxyethyl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl]oxy}oxan-2-yl)methoxysulfonic acid)

3D Structure for NP0186616 ((3,4,5-trihydroxy-6-{[7-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-1-(1-hydroxyethyl)-9a,11a-dimethyl-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl]oxy}oxan-2-yl)methoxysulfonic acid)