NP-MRD: Showing NP-Card for pouoside b (NP0292193)

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Record Information

Version

2.0

Created at

2022-09-09 23:36:46 UTC

Updated at

2022-09-09 23:36:46 UTC

NP-MRD ID

NP0292193

Secondary Accession Numbers

None

Natural Product Identification

Common Name

pouoside b

Description

Pouoside B belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on Pouoside B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102201362D          

 52 54  0  0  1  0            999 V2000
    0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -9.4875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -8.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3969   -7.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0095   -8.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -11.5500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434  -11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -15.2625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111  -14.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414  -15.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -16.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434  -16.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -17.7375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579  -18.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -18.9750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724  -19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -20.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -19.3875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434  -20.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -18.9750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145  -19.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -18.1500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145  -17.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -15.6750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8245  -15.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4372  -14.9754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2617  -15.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490  -15.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6989  -14.3045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  1  0  0  0
 34 33  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 34 43  1  0  0  0  0
 43 44  1  1  0  0  0
 32 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 28 47  1  0  0  0  0
 47 48  1  1  0  0  0
 47 49  1  6  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
M  END

     RDKit          3D

116118  0  0  0  0  0  0  0  0999 V2000
   -4.0158    2.1799    2.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4709    0.7541    2.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2898   -0.0527    3.1903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0651    0.3649    1.0380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4950   -0.9457    0.8491 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9409   -1.1615    0.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6319   -0.4893   -0.4630 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1363   -0.8565   -1.8083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1170   -2.2887   -2.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7271    0.0173   -2.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6908    1.4935   -2.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8625    1.7860   -1.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1853    2.6791   -0.6367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8561    0.9842   -0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2007    1.3332   -0.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8538    1.5526    1.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5858   -1.6221   -0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5457   -3.1170   -0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7920   -0.9215   -0.9294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8608   -1.4437   -1.9221 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.5581   -1.8125   -1.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9248   -0.6264   -0.5864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7169   -0.5700    0.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6596    1.3511   -0.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0080    3.0709   -1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1295    2.6336   -3.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0908    1.0324   -4.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6282   -0.7630   -2.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2584    1.7774    2.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2323    0.7028    3.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2670   -2.2362    4.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1416   -0.8821    4.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
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 31 92  1  0
 31 93  1  0
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 51114  1  0
 51115  1  0
 51116  1  0
M  END


  Mrv1652309102201362D          

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    0.0000  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2414  -15.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -16.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.5724  -19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -20.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4372  -14.9754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2617  -15.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6490  -15.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6989  -14.3045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  1  0  0  0
 34 33  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 34 43  1  0  0  0  0
 43 44  1  1  0  0  0
 32 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 28 47  1  0  0  0  0
 47 48  1  1  0  0  0
 47 49  1  6  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0292193

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@@H](C[C@@H]1C(C)=CCC(=O)C1(C)C)C(\C)=C\[C@H](O)C\C=C(/C)CC[C@@H]1[C@](C)(CC[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C1(C)C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H64O12/c1-22(11-14-27(44)19-24(3)29(49-25(4)42)20-28-23(2)13-16-32(45)38(28,6)7)12-15-31-39(8,9)33(17-18-40(31,10)52-26(5)43)51-37-36(48)35(47)34(46)30(21-41)50-37/h11,13,19,27-31,33-37,41,44,46-48H,12,14-18,20-21H2,1-10H3/b22-11+,24-19+/t27-,28-,29+,30-,31+,33+,34+,35+,36-,37+,40+/m1/s1

> <INCHI_KEY>
YULYSYYKHQZNHG-IYARCOAASA-N

> <FORMULA>
C40H64O12

> <MOLECULAR_WEIGHT>
736.94

> <EXACT_MASS>
736.439777501

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
82.09024102878658

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3E,5R,7E)-10-[(1S,3S,6S)-6-(acetyloxy)-2,2,6-trimethyl-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexyl]-5-hydroxy-3,8-dimethyl-1-[(1R)-2,6,6-trimethyl-5-oxocyclohex-2-en-1-yl]deca-3,7-dien-2-yl acetate

> <JCHEM_LOGP>
3.543647351666663

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.19017853144803

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.20940390946571

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8762138666604713

> <JCHEM_POLAR_SURFACE_AREA>
189.28

> <JCHEM_REFRACTIVITY>
195.74490000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3E,5R,7E)-10-[(1S,3S,6S)-6-(acetyloxy)-2,2,6-trimethyl-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexyl]-5-hydroxy-3,8-dimethyl-1-[(1R)-2,6,6-trimethyl-5-oxocyclohex-2-en-1-yl]deca-3,7-dien-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       1.334 -19.250   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334 -17.710   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.000 -16.940   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.667 -16.940   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.001 -17.710   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335 -16.940   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335 -15.400   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667 -15.400   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001 -13.090   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668 -13.090   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.002 -12.320   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.207 -14.684   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.484 -15.936   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001 -19.250   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335 -20.020   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667 -20.020   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667 -21.560   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.001 -22.330   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.334 -22.330   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334 -23.870   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000 -24.640   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334 -23.870   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000 -26.180   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334 -26.950   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334 -28.490   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667 -29.260   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.194 -27.813   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.184 -29.527   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.667 -30.800   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.001 -31.570   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.001 -33.110   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.335 -33.880   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.335 -35.420   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.668 -36.190   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       6.668 -37.730   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.001 -36.190   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.001 -37.730   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.667 -35.420   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       1.334 -36.190   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       2.667 -33.880   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       1.334 -33.110   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       1.334 -31.570   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.000 -30.800   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.000 -29.260   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.539 -29.206   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -0.816 -27.954   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -2.355 -28.008   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -3.078 -29.367   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -3.171 -26.702   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   17                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   14                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    7   15   16                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17    5   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   47                                                  
CONECT   29   28   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29   33   45                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   43                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   36   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   34   44                                                  
CONECT   44   43                                                            
CONECT   45   32   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   28   48   49                                             
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₆₄O₁₂

Average Mass

736.9400 Da

Monoisotopic Mass

736.43978 Da

IUPAC Name

(2S,3E,5R,7E)-10-[(1S,3S,6S)-6-(acetyloxy)-2,2,6-trimethyl-3-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}cyclohexyl]-5-hydroxy-3,8-dimethyl-1-[(1R)-2,6,6-trimethyl-5-oxocyclohex-2-en-1-yl]deca-3,7-dien-2-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@@H](C[C@@H]1C(C)=CCC(=O)C1(C)C)C(\C)=C\[C@H](O)C\C=C(/C)CC[C@@H]1[C@](C)(CC[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C1(C)C)OC(C)=O

InChI Identifier

InChI=1S/C40H64O12/c1-22(11-14-27(44)19-24(3)29(49-25(4)42)20-28-23(2)13-16-32(45)38(28,6)7)12-15-31-39(8,9)33(17-18-40(31,10)52-26(5)43)51-37-36(48)35(47)34(46)30(21-41)50-37/h11,13,19,27-31,33-37,41,44,46-48H,12,14-18,20-21H2,1-10H3/b22-11+,24-19+/t27-,28-,29+,30-,31+,33+,34+,35+,36-,37+,40+/m1/s1

InChI Key

YULYSYYKHQZNHG-IYARCOAASA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Fatty alcohol ester
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Fatty alcohol
Cyclohexenone
Dicarboxylic acid or derivatives
Fatty acyl
Monosaccharide
Oxane
Secondary alcohol
Ketone
Cyclic ketone
Carboxylic acid ester
Polyol
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Acetal
Primary alcohol
Organic oxide
Hydrocarbon derivative
Alcohol
Carbonyl group
Organooxygen compound
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

triterpenoid saponin (CHEBI:69151 )

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	3.54	ChemAxon
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	189.28 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	195.74 m³·mol⁻¹	ChemAxon
Polarizability	82.09 Å³	ChemAxon
Number of Rings	3	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

28430965

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57397163

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for pouoside b (NP0292193)

MOL for NP0292193 (pouoside b)

3D MOL for NP0292193 (pouoside b)

3D SDF for NP0292193 (pouoside b)

3D-SDF for NP0292193 (pouoside b)

PDB for NP0292193 (pouoside b)

3D PDB for NP0292193 (pouoside b)

SMILES for NP0292193 (pouoside b)

INCHI for NP0292193 (pouoside b)

Structure for NP0292193 (pouoside b)

3D Structure for NP0292193 (pouoside b)