NP-MRD: Showing NP-Card for (2s,3r,4s,5r)-2-[(1'r,4'r,6'r,12'r,16'r,21'r)-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan]-13'-en-4-oloxy]oxane-3,4,5-triol (NP0263231)

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Record Information

Version

2.0

Created at

2022-09-08 06:21:17 UTC

Updated at

2022-09-08 06:21:17 UTC

NP-MRD ID

NP0263231

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,4s,5r)-2-[(1'r,4'r,6'r,12'r,16'r,21'r)-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan]-13'-en-4-oloxy]oxane-3,4,5-triol

Description

DSSTox_CID_13334 belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. (2s,3r,4s,5r)-2-[(1'r,4'r,6'r,12'r,16'r,21'r)-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan]-13'-en-4-oloxy]oxane-3,4,5-triol is found in Actaea cimicifuga, Actaea racemosa and Actaea simplex. DSSTox_CID_13334 is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1572004221603532D          

 55 63  0  0  1  0            999 V2000
    4.1362    4.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1987    0.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8362    0.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4133    3.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8738    1.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6283    1.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    0.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0012    0.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6069    2.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1805    2.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5427    3.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7553    2.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2828    3.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6790    1.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4633    3.3739    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 17  1  1  6  0  0  0
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 30  4  1  1  0  0  0
 30 11  1  0  0  0  0
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 31 14  1  0  0  0  0
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 31 30  1  0  0  0  0
 32  6  1  0  0  0  0
 32 27  1  0  0  0  0
 32 28  1  0  0  0  0
 33 10  1  0  0  0  0
 33 16  1  1  0  0  0
 33 20  1  0  0  0  0
 34 12  1  0  0  0  0
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 34 33  1  0  0  0  0
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 18 36  1  6  0  0  0
 24 37  1  6  0  0  0
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 55 28  1  0  0  0  0
M  END

     RDKit          3D

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  7  8  1  0
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  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 30  1  0
 30 31  1  1
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 35 36  1  1
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 28 17  1  0
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  6 51  1  1
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  9 54  1  0
  9 55  1  0
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 27 76  1  0
 15 61  1  0
 15 62  1  0
 15 63  1  0
 16 64  1  0
 16 65  1  0
 16 66  1  0
M  END


  Mrv1572004221603532D          

 55 63  0  0  1  0            999 V2000
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    2.8738    1.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6283    1.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    0.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0012    0.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5427    3.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2828    3.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6082    3.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5761    2.0290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.1817    1.7164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0145    1.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9187    2.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1805    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1496    2.6348    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9691    1.8298    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8233    1.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7874    1.8962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5748    2.1424    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6100    2.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0025    3.3928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3635    1.7828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1496    0.6652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6377    3.1888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0012    2.5214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5748    1.1576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1176    1.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5597    1.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1688    3.1281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439    3.4693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1830    2.5878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7905    2.6166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9679    0.5988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5506    2.0021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7887    2.2752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7565    1.2240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3622    0.9114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6511    1.0616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6055    2.3272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 17  1  1  6  0  0  0
 17 13  1  0  0  0  0
 18 15  1  0  0  0  0
 19 14  1  0  0  0  0
 20  7  1  0  0  0  0
 21  8  2  0  0  0  0
 22  9  1  0  0  0  0
 23 17  1  0  0  0  0
 23 19  1  0  0  0  0
 24 18  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 29  2  1  0  0  0  0
 29  3  1  0  0  0  0
 29 20  1  0  0  0  0
 29 22  1  0  0  0  0
 30  4  1  1  0  0  0
 30 11  1  0  0  0  0
 30 23  1  0  0  0  0
 31  5  1  6  0  0  0
 31 14  1  0  0  0  0
 31 21  1  0  0  0  0
 31 30  1  0  0  0  0
 32  6  1  0  0  0  0
 32 27  1  0  0  0  0
 32 28  1  0  0  0  0
 33 10  1  0  0  0  0
 33 16  1  1  0  0  0
 33 20  1  0  0  0  0
 34 12  1  0  0  0  0
 34 16  1  1  0  0  0
 34 21  1  0  0  0  0
 34 33  1  0  0  0  0
 35 13  1  0  0  0  0
 35 27  1  0  0  0  0
 18 36  1  6  0  0  0
 24 37  1  6  0  0  0
 25 38  1  6  0  0  0
 39 28  1  0  0  0  0
 40 15  1  0  0  0  0
 40 26  1  0  0  0  0
 41 22  1  0  0  0  0
 26 41  1  1  0  0  0
 42 19  1  0  0  0  0
 42 35  1  0  0  0  0
 43 27  1  0  0  0  0
 43 32  1  0  0  0  0
 44 28  1  0  0  0  0
 44 35  1  0  0  0  0
 17 45  1  1  0  0  0
 18 46  1  1  0  0  0
 47 19  1  0  0  0  0
 20 48  1  6  0  0  0
 49 22  1  0  0  0  0
 50 23  1  0  0  0  0
 24 51  1  6  0  0  0
 25 52  1  1  0  0  0
 26 53  1  6  0  0  0
 54 27  1  0  0  0  0
 55 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0263231

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C12OC1(C)C([H])(O)OC21C[C@@]([H])(C)C2([H])C([H])(C[C@@]3(C)C4=CC[C@]5([H])[C@]6(C[C@@]46CC[C@]23C)CCC([H])(O[C@]2([H])OC[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C5(C)C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C35H52O9/c1-17-13-35(27-32(6,43-27)28(39)44-35)42-19-14-31(5)21-8-7-20-29(2,3)22(41-26-25(38)24(37)18(36)15-40-26)9-10-33(20)16-34(21,33)12-11-30(31,4)23(17)19/h8,17-20,22-28,36-39H,7,9-16H2,1-6H3/t17-,18-,19?,20+,22?,23?,24+,25-,26+,27?,28?,30-,31+,32?,33-,34+,35?/m1/s1

> <INCHI_KEY>
GQLUAQZLAZUHEL-NKMZKCBCSA-N

> <FORMULA>
C35H52O9

> <MOLECULAR_WEIGHT>
616.792

> <EXACT_MASS>
616.361133254

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
68.48484356162294

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5R)-2-[(1'R,4'R,6'R,12'R,16'R,21'R)-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan]-13'-en-4-oloxy]oxane-3,4,5-triol

> <ALOGPS_LOGP>
3.43

> <JCHEM_LOGP>
3.1330662806666663

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.274232090964295

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.072582623805834

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265806236668373

> <JCHEM_POLAR_SURFACE_AREA>
130.37

> <JCHEM_REFRACTIVITY>
158.25660000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5R)-2-[(1'R,4'R,6'R,12'R,16'R,21'R)-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan]-13'-en-4-oloxy]oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0       7.721   7.712   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.371   0.210   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.561   0.643   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.371   6.378   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.364   1.886   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.240   3.331   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.266   0.994   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.736   1.453   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.133   4.123   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.337   4.583   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.746   5.961   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.277   5.502   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.861   6.120   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.867   2.631   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.869   5.750   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.807   5.042   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.332   6.298   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.338   5.290   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.023   3.649   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.133   2.037   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.073   2.956   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.470   2.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.413   5.062   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.675   3.787   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.542   2.744   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.073   3.204   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.227   3.364   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.915   5.197   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.337   1.577   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.879   4.918   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.542   3.416   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.737   3.668   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.470   3.540   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.940   3.999   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.472   4.706   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -7.471   6.333   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -8.145   3.328   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -5.879   1.242   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      14.257   5.952   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -3.736   4.707   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -2.940   2.161   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       9.553   3.471   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      12.245   2.208   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      11.515   5.839   0.000  0.00  0.00           O+0
HETATM   45  H   UNK     0       6.802   6.476   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0      -7.808   4.831   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0       8.942   4.884   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.000   3.080   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.807   1.118   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.628   3.737   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.205   4.247   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0      -7.012   2.285   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.409   1.701   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0      10.549   1.982   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0      14.197   4.344   0.000  0.00  0.00           H+0
CONECT    1   17                                                            
CONECT    2   29                                                            
CONECT    3   29                                                            
CONECT    4   30                                                            
CONECT    5   31                                                            
CONECT    6   32                                                            
CONECT    7    8   20                                                       
CONECT    8    7   21                                                       
CONECT    9   10   22                                                       
CONECT   10    9   33                                                       
CONECT   11   12   30                                                       
CONECT   12   11   34                                                       
CONECT   13   17   35                                                       
CONECT   14   19   31                                                       
CONECT   15   18   40                                                       
CONECT   16   33   34                                                       
CONECT   17    1   13   23   45                                             
CONECT   18   15   24   36   46                                             
CONECT   19   14   23   42   47                                             
CONECT   20    7   29   33   48                                             
CONECT   21    8   31   34                                                  
CONECT   22    9   29   41   49                                             
CONECT   23   17   19   30   50                                             
CONECT   24   18   25   37   51                                             
CONECT   25   24   26   38   52                                             
CONECT   26   25   40   41   53                                             
CONECT   27   32   35   43   54                                             
CONECT   28   32   39   44   55                                             
CONECT   29    2    3   20   22                                             
CONECT   30    4   11   23   31                                             
CONECT   31    5   14   21   30                                             
CONECT   32    6   27   28   43                                             
CONECT   33   10   16   20   34                                             
CONECT   34   12   16   21   33                                             
CONECT   35   13   27   42   44                                             
CONECT   36   18                                                            
CONECT   37   24                                                            
CONECT   38   25                                                            
CONECT   39   28                                                            
CONECT   40   15   26                                                       
CONECT   41   22   26                                                       
CONECT   42   19   35                                                       
CONECT   43   27   32                                                       
CONECT   44   28   35                                                       
CONECT   45   17                                                            
CONECT   46   18                                                            
CONECT   47   19                                                            
CONECT   48   20                                                            
CONECT   49   22                                                            
CONECT   50   23                                                            
CONECT   51   24                                                            
CONECT   52   25                                                            
CONECT   53   26                                                            
CONECT   54   27                                                            
CONECT   55   28                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  126    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₂O₉

Average Mass

616.7920 Da

Monoisotopic Mass

616.36113 Da

IUPAC Name

(2S,3R,4S,5R)-2-[(1'R,4'R,6'R,12'R,16'R,21'R)-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan]-13'-en-4-oloxy]oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]C12OC1(C)C([H])(O)OC21C[C@@]([H])(C)C2([H])C([H])(C[C@@]3(C)C4=CC[C@]5([H])[C@]6(C[C@@]46CC[C@]23C)CCC([H])(O[C@]2([H])OC[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C5(C)C)O1

InChI Identifier

InChI=1S/C35H52O9/c1-17-13-35(27-32(6,43-27)28(39)44-35)42-19-14-31(5)21-8-7-20-29(2,3)22(41-26-25(38)24(37)18(36)15-40-26)9-10-33(20)16-34(21,33)12-11-30(31,4)23(17)19/h8,17-20,22-28,36-39H,7,9-16H2,1-6H3/t17-,18-,19?,20+,22?,23?,24+,25-,26+,27?,28?,30-,31+,32?,33-,34+,35?/m1/s1

InChI Key

GQLUAQZLAZUHEL-NKMZKCBCSA-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
Actaea cimicifuga	LOTUS Database	35616633
Actaea racemosa	LOTUS Database	35616633
Actaea simplex	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cycloartanols and derivatives

Direct Parent

Cycloartanols and derivatives

Alternative Parents

Substituents

Cycloartanol-skeleton
9b,19-cyclo-lanostane-skeleton
Cycloartane-skeleton
Triterpenoid
Glycosyl compound
O-glycosyl compound
Pentose monosaccharide
Ketal
Para-dioxane
Monosaccharide
Oxane
Tetrahydrofuran
Hemiacetal
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Polyol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Alcohol
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	3.43	ALOGPS
logP	3.13	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	11.07	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	130.37 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	158.26 m³·mol⁻¹	ChemAxon
Polarizability	68.48 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6537499

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3r,4s,5r)-2-[(1'r,4'r,6'r,12'r,16'r,21'r)-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan]-13'-en-4-oloxy]oxane-3,4,5-triol (NP0263231)

MOL for NP0263231 ((2s,3r,4s,5r)-2-[(1'r,4'r,6'r,12'r,16'r,21'r)-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan]-13'-en-4-oloxy]oxane-3,4,5-triol)

3D MOL for NP0263231 ((2s,3r,4s,5r)-2-[(1'r,4'r,6'r,12'r,16'r,21'r)-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan]-13'-en-4-oloxy]oxane-3,4,5-triol)

3D SDF for NP0263231 ((2s,3r,4s,5r)-2-[(1'r,4'r,6'r,12'r,16'r,21'r)-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan]-13'-en-4-oloxy]oxane-3,4,5-triol)

3D-SDF for NP0263231 ((2s,3r,4s,5r)-2-[(1'r,4'r,6'r,12'r,16'r,21'r)-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan]-13'-en-4-oloxy]oxane-3,4,5-triol)

PDB for NP0263231 ((2s,3r,4s,5r)-2-[(1'r,4'r,6'r,12'r,16'r,21'r)-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan]-13'-en-4-oloxy]oxane-3,4,5-triol)

3D PDB for NP0263231 ((2s,3r,4s,5r)-2-[(1'r,4'r,6'r,12'r,16'r,21'r)-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan]-13'-en-4-oloxy]oxane-3,4,5-triol)

SMILES for NP0263231 ((2s,3r,4s,5r)-2-[(1'r,4'r,6'r,12'r,16'r,21'r)-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan]-13'-en-4-oloxy]oxane-3,4,5-triol)

INCHI for NP0263231 ((2s,3r,4s,5r)-2-[(1'r,4'r,6'r,12'r,16'r,21'r)-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan]-13'-en-4-oloxy]oxane-3,4,5-triol)

Structure for NP0263231 ((2s,3r,4s,5r)-2-[(1'r,4'r,6'r,12'r,16'r,21'r)-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan]-13'-en-4-oloxy]oxane-3,4,5-triol)

3D Structure for NP0263231 ((2s,3r,4s,5r)-2-[(1'r,4'r,6'r,12'r,16'r,21'r)-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docosan]-13'-en-4-oloxy]oxane-3,4,5-triol)