NP-MRD: Showing NP-Card for Balanitin 5 (NP0085168)

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Record Information

Version

2.0

Created at

2022-04-29 05:46:05 UTC

Updated at

2022-04-29 05:46:05 UTC

NP-MRD ID

NP0085168

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Balanitin 5

Description

2-[(3,5-Dihydroxy-2-{[4-hydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosan]-18'-eneoxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl]oxy}-6-(hydroxymethyl)oxan-4-yl)oxy]-6-methyloxane-3,4,5-triol 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. Balanitin 5 is found in Balanites aegyptiaca . Based on a literature review very few articles have been published on 2-[(3,5-dihydroxy-2-{[4-hydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosan]-18'-eneoxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl]oxy}-6-(hydroxymethyl)oxan-4-yl)oxy]-6-methyloxane-3,4,5-triol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292207462D          

 72 81  0  0  0  0            999 V2000
    4.4542   -0.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0089    0.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386    0.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2253    1.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9582    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8245    0.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5574   -0.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1441    0.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7738    1.2835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6670    1.1844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4811    1.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7723    0.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494   -0.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4353   -0.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5863    0.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6817   -0.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5556   -0.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320   -0.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3617    0.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8150    1.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4447    1.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6211    1.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1678    1.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5381    0.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0848   -0.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2611   -0.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9084   -0.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3442    1.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1091    0.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9327    0.5084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3030    1.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8497    1.9349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2200    2.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7667    3.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1370    4.0987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5800    0.6043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2097   -0.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6630   -0.8223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4866   -0.7743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2927   -1.5595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7460   -2.2488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4691   -1.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0988   -2.3447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0158   -0.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1922   -0.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3861   -0.1809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4969    2.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3205    2.0787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0436    2.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4139    3.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2375    3.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6908    2.8160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5144    2.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9677    2.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7913    2.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8847    3.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7083    3.6491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4314    4.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8017    5.0277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3483    5.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7186    6.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5422    6.5021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2653    7.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6356    7.8807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4417    7.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9884    7.7848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0714    6.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2478    6.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5247    5.6690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6078    4.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1544    4.9318    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
  2  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
  5  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
 13 14  1  0  0  0  0
  8 14  1  0  0  0  0
 12 15  1  0  0  0  0
  7 16  1  0  0  0  0
  2 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
  3 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 26 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
 31 36  1  0  0  0  0
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 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
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 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
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 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 38 47  1  0  0  0  0
 36 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 33 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
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 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
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 57 58  1  0  0  0  0
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 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
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 66 68  1  0  0  0  0
 68 69  1  0  0  0  0
 68 70  1  0  0  0  0
 61 70  1  0  0  0  0
 59 71  1  0  0  0  0
 52 71  1  0  0  0  0
 71 72  1  0  0  0  0
M  END

     RDKit          3D

154163  0  0  0  0  0  0  0  0999 V2000
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   11.4757   -3.7638    0.4518 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2789   -2.4965    0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5795   -1.3142    0.8549 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1851   -1.1152    0.3341 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8724   -2.2584   -0.4052 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0242   -3.3414    0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7654    0.4016   -2.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3520    0.8341   -2.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8655    0.8763    0.0237 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.0881   -2.0410    1.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9903   -3.0671    1.7729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6042   -0.5991    0.5854 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.9516   -5.7894   -0.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304292207462D          

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 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 26 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
 31 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 38 47  1  0  0  0  0
 36 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 33 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 54 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  1  0  0  0  0
 66 67  1  0  0  0  0
 66 68  1  0  0  0  0
 68 69  1  0  0  0  0
 68 70  1  0  0  0  0
 61 70  1  0  0  0  0
 59 71  1  0  0  0  0
 52 71  1  0  0  0  0
 71 72  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0085168

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(OC4OC(C)C(O)C(O)C4O)C3O)C(O)C2OC2OC(C)C(O)C(O)C2O)OC11CCC(C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C51H82O21/c1-20-9-14-51(63-19-20)21(2)32-29(72-51)16-28-26-8-7-24-15-25(10-12-49(24,5)27(26)11-13-50(28,32)6)66-48-44(71-46-39(60)37(58)34(55)23(4)65-46)40(61)42(31(18-53)68-48)69-47-41(62)43(35(56)30(17-52)67-47)70-45-38(59)36(57)33(54)22(3)64-45/h7,20-23,25-48,52-62H,8-19H2,1-6H3

> <INCHI_KEY>
PQXMAIQZWIOGJJ-UHFFFAOYSA-N

> <FORMULA>
C51H82O21

> <MOLECULAR_WEIGHT>
1031.196

> <EXACT_MASS>
1030.53485966

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
154

> <JCHEM_AVERAGE_POLARIZABILITY>
110.27147831434128

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(5-{[3,5-dihydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-eneoxy}oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
0.47

> <JCHEM_LOGP>
-0.06221719533333303

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.18171951490469

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.754086310567216

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826294395625

> <JCHEM_POLAR_SURFACE_AREA>
314.83

> <JCHEM_REFRACTIVITY>
246.83170000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.75e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(5-{[3,5-dihydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-eneoxy}oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       8.315  -0.884   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.483   0.412   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.792   1.788   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.887   2.871   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.255   2.164   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.006   0.644   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.374  -0.063   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.469   1.020   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      10.778   2.396   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      12.445   2.211   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      13.965   1.961   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.508   0.520   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.532  -0.671   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.013  -0.421   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.028   0.271   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.606  -1.585   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.637  -0.875   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.100  -0.785   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.408   0.591   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.255   1.878   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.563   3.254   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.026   3.343   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.180   2.057   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.871   0.681   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.025  -0.606   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.487  -0.517   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.562  -0.696   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.642   2.146   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.204   0.859   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.741   0.949   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.432   2.325   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.586   3.612   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.277   4.988   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.431   6.275   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.122   7.651   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -3.970   2.415   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -4.816   1.128   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -4.125  -0.248   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.971  -1.535   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -6.508  -1.445   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -4.280  -2.911   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -5.126  -4.198   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -2.742  -3.001   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -2.051  -4.377   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -1.896  -1.714   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.359  -1.803   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -2.587  -0.338   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -4.661   3.791   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -6.198   3.880   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -3.815   5.077   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -4.506   6.454   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -6.043   6.543   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -6.890   5.256   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -8.427   5.346   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -9.273   4.059   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0     -10.810   4.149   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -9.118   6.722   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0     -10.655   6.812   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -8.272   8.009   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -8.963   9.385   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      -8.117  10.672   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -8.808  12.048   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0     -10.345  12.137   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      -7.962  13.335   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      -8.653  14.711   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      -6.424  13.245   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      -5.578  14.532   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      -5.733  11.869   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -4.196  11.779   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      -6.579  10.582   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      -6.735   7.919   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      -5.888   9.206   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6   17                                             
CONECT    3    2    4   20                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    2    7                                                  
CONECT    7    6    8   16                                                  
CONECT    8    7    9   10   14                                             
CONECT    9    8    5                                                       
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    8                                                       
CONECT   15   12                                                            
CONECT   16    7                                                            
CONECT   17    2   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19    3   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   19   25   27                                             
CONECT   25   24   26                                                       
CONECT   26   25   29                                                       
CONECT   27   24                                                            
CONECT   28   23   29                                                       
CONECT   29   28   26   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   50                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   31   37   48                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   47                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   38                                                       
CONECT   48   36   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   33   51                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   71                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   57                                                  
CONECT   55   54   56                                                       
CONECT   56   55                                                            
CONECT   57   54   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60   71                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62   70                                                  
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68   61                                                       
CONECT   71   59   52   72                                                  
CONECT   72   71                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  162    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₁H₈₂O₂₁

Average Mass

1031.1960 Da

Monoisotopic Mass

1030.53486 Da

IUPAC Name

2-[(5-{[3,5-dihydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-2-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-eneoxy}oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(OC4OC(C)C(O)C(O)C4O)C3O)C(O)C2OC2OC(C)C(O)C(O)C2O)OC11CCC(C)CO1

InChI Identifier

InChI=1S/C51H82O21/c1-20-9-14-51(63-19-20)21(2)32-29(72-51)16-28-26-8-7-24-15-25(10-12-49(24,5)27(26)11-13-50(28,32)6)66-48-44(71-46-39(60)37(58)34(55)23(4)65-46)40(61)42(31(18-53)68-48)69-47-41(62)43(35(56)30(17-52)67-47)70-45-38(59)36(57)33(54)22(3)64-45/h7,20-23,25-48,52-62H,8-19H2,1-6H3

InChI Key

PQXMAIQZWIOGJJ-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Balanites aegyptiaca	Plant	KNApSAcK

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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal saponins

Alternative Parents

Substituents

Steroidal saponin
Triterpenoid
Spirostane skeleton
Oligosaccharide
Delta-5-steroid
Glycosyl compound
O-glycosyl compound
Ketal
Oxane
Tetrahydrofuran
Secondary alcohol
Oxacycle
Polyol
Acetal
Organoheterocyclic compound
Hydrocarbon derivative
Primary alcohol
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	0.47	ALOGPS
logP	-0.062	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	11.75	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	314.83 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	246.83 m³·mol⁻¹	ChemAxon
Polarizability	110.27 Å³	ChemAxon
Number of Rings	10	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

C00054913

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

75049188

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Balanitin 5 (NP0085168)

MOL for NP0085168 (Balanitin 5)

3D MOL for NP0085168 (Balanitin 5)

3D SDF for NP0085168 (Balanitin 5)

3D-SDF for NP0085168 (Balanitin 5)

PDB for NP0085168 (Balanitin 5)

3D PDB for NP0085168 (Balanitin 5)

SMILES for NP0085168 (Balanitin 5)

INCHI for NP0085168 (Balanitin 5)

Structure for NP0085168 (Balanitin 5)

3D Structure for NP0085168 (Balanitin 5)