NP-MRD: Showing NP-Card for pouogenin C (NP0036412)

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Record Information

Version

2.0

Created at

2021-06-20 19:35:31 UTC

Updated at

2021-06-30 00:08:03 UTC

NP-MRD ID

NP0036412

Secondary Accession Numbers

None

Natural Product Identification

Common Name

pouogenin C

Provided By

JEOL Database JEOL Logo

Description

Pouogenin C belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. pouogenin C is found in Lipastrotethya sp. pouogenin C was first documented in 2011 (Lee, J. -H., et al.). Based on a literature review very few articles have been published on Pouogenin C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121353D          

 95 96  0  0  0  0            999 V2000
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   -0.8506    4.0746    1.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1226    3.6376    1.3443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3529    2.2241    1.2009 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4183    1.7977    2.2325 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9479    1.6246    3.7075 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3940    2.9204    4.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3871    4.0150    4.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0862    3.0817    4.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0260    2.0518    4.3188 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.1787    0.0366    3.0475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0183    0.3954    3.9897 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0955   -0.0086    5.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7 14  1  0  0  0  0
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M  END

     RDKit          3D

 95 96  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306202121353D          

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  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0036412

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C34H54O7/c1-21(12-15-29-33(8,9)31(39)17-18-34(29,10)41-25(5)36)11-14-26(37)19-23(3)28(40-24(4)35)20-27-22(2)13-16-30(38)32(27,6)7/h11,13,19,26-29,31,37,39H,12,14-18,20H2,1-10H3/b21-11+,23-19+/t26-,27-,28+,29+,31+,34+/m1/s1

> <INCHI_KEY>
PTJLIXKRHKJPSE-FJZBMYBNSA-N

> <FORMULA>
C34H54O7

> <MOLECULAR_WEIGHT>
574.799

> <EXACT_MASS>
574.386954079

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
63.909652066897536

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3E,5R,7E)-10-[(1S,3S,6S)-6-(acetyloxy)-3-hydroxy-2,2,6-trimethylcyclohexyl]-5-hydroxy-3,8-dimethyl-1-[(1R)-2,6,6-trimethyl-5-oxocyclohex-2-en-1-yl]deca-3,7-dien-2-yl acetate

> <ALOGPS_LOGP>
5.46

> <JCHEM_LOGP>
5.31448299733333

> <ALOGPS_LOGS>
-5.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.024591912042357

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.442263535411989

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8762138666604713

> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000002

> <JCHEM_REFRACTIVITY>
163.3316

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3E,5R,7E)-10-[(1S,3S,6S)-6-(acetyloxy)-3-hydroxy-2,2,6-trimethylcyclohexyl]-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

$$$$

     RDKit          3D

 95 96  0  0  0  0  0  0  0  0999 V2000
   -0.8007    5.5629    1.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8506    4.0746    1.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1223    3.3806    0.9009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1226    3.6376    1.3443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3529    2.2241    1.2009 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4183    1.7977    2.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9479    1.6246    3.7075 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3940    2.9204    4.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3871    4.0150    4.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0862    3.0817    4.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0260    2.0518    4.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5644    0.7745    3.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1787    0.0366    3.0475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0183    0.3954    3.9897 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0955   -0.0086    5.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4135   -0.8457    3.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8451    1.9699   -0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0152    2.8087   -0.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2271    1.0424   -0.9906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5353    0.6354   -2.4064 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9911   -0.7169   -2.3888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3396    0.7802   -3.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1764   -0.1406   -3.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0812    0.1747   -2.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5529    1.5864   -2.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1855   -0.8612   -2.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8044   -2.3409   -2.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0487   -2.7160   -1.0145 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2953   -4.1118   -1.1405 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8743   -3.9801   -2.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1910   -5.2572   -1.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3464   -4.5039    0.2212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9091   -5.8144    0.1562 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6402   -4.4584    1.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1944   -3.0587    1.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9389   -2.5401    0.2874 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3333   -3.1766    0.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0907   -1.0917    0.4468 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8023   -0.5428    1.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7501    0.9515    1.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4479   -1.1478    2.3117 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4338    1.6598    1.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2220    2.5472    2.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8985    0.8667    1.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8738    1.4141    4.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8536    4.3704    3.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9173    4.8780    5.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1014   -0.3569    5.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8272   -1.7230    3.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2302   -0.7045    2.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4713   -1.0935    3.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7684    3.8738   -0.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8875    2.6217   -0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3262    2.6132   -1.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3846    0.4975   -0.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3540    1.2245   -2.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6451   -0.7833   -1.6733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6860    0.5231   -4.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0353    1.8295   -3.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4341   -1.1844   -3.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976    1.6679   -1.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7573    2.3321   -2.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3128    1.8603   -3.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8498   -0.5515   -1.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.8061   -3.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7271   -2.9294   -2.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2258   -2.6481   -3.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2467   -1.9708   -0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5220   -3.8096   -3.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5394   -3.1530   -1.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4841   -4.8906   -2.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9538   -5.5597   -0.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6915   -4.9914   -2.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5984   -6.1548   -1.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1743   -3.8157    0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3328   -5.9952    1.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437   -5.1913    1.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1314   -4.7539    2.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8464   -3.0402    2.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3707   -2.3728    1.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9747   -2.5906   -0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8559   -3.2127    1.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3005   -4.2021   -0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4880    1.2999    0.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7490    1.2736    1.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9654    1.3832    2.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0
  7 14  1  0
 17 18  1  0
 24 23  2  0
 24 25  1  0
 20 19  1  0
 26 27  1  0
 28 29  1  0
 26 24  1  0
 19 17  2  0
 23 22  1  0
  7  8  1  0
 14 12  1  0
 12 11  1  0
 28 36  1  0
 29 32  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 11 10  1  0
 29 30  1  6
 10  8  2  0
 29 31  1  0
 32 33  1  0
  8  9  1  0
 36 38  1  1
 17  5  1  0
 36 37  1  0
 14 15  1  1
 38 39  1  0
 39 41  2  0
 14 16  1  0
 39 40  1  0
  5  6  1  0
 12 13  2  0
  4  2  1  0
 22 20  1  0
  2  1  1  0
  5  4  1  0
  2  3  2  0
  7  6  1  0
 28 27  1  0
 33 85  1  0
 26 73  1  0
 26 74  1  0
 23 69  1  0
 22 67  1  0
 22 68  1  0
 20 65  1  6
 19 64  1  0
  5 45  1  1
  6 46  1  0
  6 47  1  0
  7 48  1  1
 11 53  1  0
 11 54  1  0
 10 52  1  0
 15 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 16 60  1  0
 21 66  1  0
 18 61  1  0
 18 62  1  0
 18 63  1  0
 25 70  1  0
 25 71  1  0
 25 72  1  0
 27 75  1  0
 27 76  1  0
 28 77  1  1
 32 84  1  1
 34 86  1  0
 34 87  1  0
 35 88  1  0
 35 89  1  0
 30 78  1  0
 30 79  1  0
 30 80  1  0
 31 81  1  0
 31 82  1  0
 31 83  1  0
 37 90  1  0
 37 91  1  0
 37 92  1  0
 40 93  1  0
 40 94  1  0
 40 95  1  0
  9 49  1  0
  9 50  1  0
  9 51  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.801   5.563   1.319  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.851   4.075   1.155  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.122   3.381   0.901  0.00  0.00           O+0
HETATM    4  O   UNK     0      -2.123   3.638   1.344  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.353   2.224   1.201  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.418   1.798   2.232  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.948   1.625   3.708  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.394   2.920   4.290  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.387   4.015   4.578  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.086   3.082   4.559  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.026   2.052   4.319  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.564   0.775   3.698  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.179   0.037   3.047  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.018   0.395   3.990  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.095  -0.009   5.481  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.414  -0.846   3.166  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.845   1.970  -0.226  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.015   2.809  -0.676  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.227   1.042  -0.991  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.535   0.635  -2.406  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.991  -0.717  -2.389  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.340   0.780  -3.369  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.176  -0.141  -3.081  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.081   0.175  -2.710  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.553   1.586  -2.466  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.186  -0.861  -2.532  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.804  -2.341  -2.334  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.049  -2.716  -1.014  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.295  -4.112  -1.141  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.874  -3.980  -2.158  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.191  -5.257  -1.667  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.346  -4.504   0.221  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.909  -5.814   0.156  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.640  -4.458   1.378  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.194  -3.059   1.534  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.939  -2.540   0.287  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.333  -3.177   0.152  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.091  -1.092   0.447  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.802  -0.543   1.467  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.750   0.952   1.375  0.00  0.00           C+0
HETATM   41  O   UNK     0       3.448  -1.148   2.312  0.00  0.00           O+0
HETATM   42  H   UNK     0      -1.456   6.039   0.585  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.099   5.834   2.334  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.222   5.912   1.149  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.434   1.660   1.383  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.222   2.547   2.234  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.898   0.867   1.907  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.874   1.414   4.266  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.854   4.370   3.655  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.917   4.878   5.062  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.172   3.649   5.248  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.734   4.019   4.986  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.455   1.792   5.267  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.729   2.469   3.645  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.392  -0.820   5.705  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.849   0.818   6.155  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.101  -0.357   5.741  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.827  -1.723   3.466  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.230  -0.705   2.096  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.471  -1.093   3.307  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.768   3.874  -0.620  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.888   2.622  -0.042  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.326   2.613  -1.704  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.385   0.498  -0.559  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.354   1.224  -2.825  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.645  -0.783  -1.673  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.686   0.523  -4.380  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.035   1.829  -3.416  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.434  -1.184  -3.247  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.998   1.668  -1.470  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.757   2.332  -2.513  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.313   1.860  -3.205  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.850  -0.552  -1.720  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.808  -0.806  -3.437  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.727  -2.929  -2.400  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.226  -2.648  -3.210  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.247  -1.971  -0.904  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.522  -3.810  -3.179  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.539  -3.153  -1.888  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.484  -4.891  -2.188  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.954  -5.560  -0.949  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.692  -4.991  -2.603  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.598  -6.155  -1.882  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.174  -3.816   0.438  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.333  -5.995   1.012  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.444  -5.191   1.244  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.131  -4.754   2.304  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.846  -3.040   2.414  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.371  -2.373   1.773  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.975  -2.591  -0.515  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.856  -3.213   1.113  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.301  -4.202  -0.212  0.00  0.00           H+0
HETATM   93  H   UNK     0       3.488   1.300   0.649  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.749   1.274   1.080  0.00  0.00           H+0
HETATM   95  H   UNK     0       2.965   1.383   2.356  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5   17    6    4   45                                             
CONECT    6    5    7   46   47                                             
CONECT    7   14    8    6   48                                             
CONECT    8    7   10    9                                                  
CONECT    9    8   49   50   51                                             
CONECT   10   11    8   52                                                  
CONECT   11   12   10   53   54                                             
CONECT   12   14   11   13                                                  
CONECT   13   12                                                            
CONECT   14    7   12   15   16                                             
CONECT   15   14   55   56   57                                             
CONECT   16   14   58   59   60                                             
CONECT   17   18   19    5                                                  
CONECT   18   17   61   62   63                                             
CONECT   19   20   17   64                                                  
CONECT   20   21   19   22   65                                             
CONECT   21   20   66                                                       
CONECT   22   23   20   67   68                                             
CONECT   23   24   22   69                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   70   71   72                                             
CONECT   26   27   24   73   74                                             
CONECT   27   26   28   75   76                                             
CONECT   28   29   36   27   77                                             
CONECT   29   28   32   30   31                                             
CONECT   30   29   78   79   80                                             
CONECT   31   29   81   82   83                                             
CONECT   32   29   34   33   84                                             
CONECT   33   32   85                                                       
CONECT   34   32   35   86   87                                             
CONECT   35   34   36   88   89                                             
CONECT   36   28   35   38   37                                             
CONECT   37   36   90   91   92                                             
CONECT   38   36   39                                                       
CONECT   39   38   41   40                                                  
CONECT   40   39   93   94   95                                             
CONECT   41   39                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    5                                                            
CONECT   46    6                                                            
CONECT   47    6                                                            
CONECT   48    7                                                            
CONECT   49    9                                                            
CONECT   50    9                                                            
CONECT   51    9                                                            
CONECT   52   10                                                            
CONECT   53   11                                                            
CONECT   54   11                                                            
CONECT   55   15                                                            
CONECT   56   15                                                            
CONECT   57   15                                                            
CONECT   58   16                                                            
CONECT   59   16                                                            
CONECT   60   16                                                            
CONECT   61   18                                                            
CONECT   62   18                                                            
CONECT   63   18                                                            
CONECT   64   19                                                            
CONECT   65   20                                                            
CONECT   66   21                                                            
CONECT   67   22                                                            
CONECT   68   22                                                            
CONECT   69   23                                                            
CONECT   70   25                                                            
CONECT   71   25                                                            
CONECT   72   25                                                            
CONECT   73   26                                                            
CONECT   74   26                                                            
CONECT   75   27                                                            
CONECT   76   27                                                            
CONECT   77   28                                                            
CONECT   78   30                                                            
CONECT   79   30                                                            
CONECT   80   30                                                            
CONECT   81   31                                                            
CONECT   82   31                                                            
CONECT   83   31                                                            
CONECT   84   32                                                            
CONECT   85   33                                                            
CONECT   86   34                                                            
CONECT   87   34                                                            
CONECT   88   35                                                            
CONECT   89   35                                                            
CONECT   90   37                                                            
CONECT   91   37                                                            
CONECT   92   37                                                            
CONECT   93   40                                                            
CONECT   94   40                                                            
CONECT   95   40                                                            
MASTER        0    0    0    0    0    0    0    0   95    0  192    0
END

RDKit          3D

95 96  0  0  0  0  0  0  0  0999 V2000
   -0.8007    5.5629    1.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8506    4.0746    1.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1223    3.3806    0.9009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1226    3.6376    1.3443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3529    2.2241    1.2009 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4183    1.7977    2.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9479    1.6246    3.7075 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3940    2.9204    4.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3871    4.0150    4.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0862    3.0817    4.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0260    2.0518    4.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5644    0.7745    3.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1787    0.0366    3.0475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0183    0.3954    3.9897 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0955   -0.0086    5.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4135   -0.8457    3.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0812    0.1747   -2.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0487   -2.7160   -1.0145 C   0  0  1  0  0  0  0  0  0  0  0  0
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 30 78  1  0
 30 79  1  0
 30 80  1  0
 31 81  1  0
 31 82  1  0
 31 83  1  0
 37 90  1  0
 37 91  1  0
 37 92  1  0
 40 93  1  0
 40 94  1  0
 40 95  1  0
  9 49  1  0
  9 50  1  0
  9 51  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₅₄O₇

Average Mass

574.7990 Da

Monoisotopic Mass

574.38695 Da

IUPAC Name

(2S,3E,5R,7E)-10-[(1S,3S,6S)-6-(acetyloxy)-3-hydroxy-2,2,6-trimethylcyclohexyl]-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

(2S,3E,5R,7E)-10-[(1S,3S,6S)-6-(acetyloxy)-3-hydroxy-2,2,6-trimethylcyclohexyl]-5-hydroxy-3,8-dimethyl-1-[(1R)-2,6,6-trimethyl-5-oxocyclohex-2-en-1-yl]deca-3,7-dien-2-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]([H])(C(\[H])=C(/C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@]1([H])C(=C([H])C([H])([H])C(=O)C1(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])[C@](OC(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C1(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C34H54O7/c1-21(12-15-29-33(8,9)31(39)17-18-34(29,10)41-25(5)36)11-14-26(37)19-23(3)28(40-24(4)35)20-27-22(2)13-16-30(38)32(27,6)7/h11,13,19,26-29,31,37,39H,12,14-18,20H2,1-10H3/b21-11+,23-19+/t26-,27-,28+,29+,31+,34+/m1/s1

InChI Key

PTJLIXKRHKJPSE-FJZBMYBNSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Lipastrotethya sp.	JEOL database	Lee, J. -H., et al, J. Nat. Prod. 74, 2563 (2011)

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 alcohol ester
Fatty alcohol
Cyclohexanol
Cyclohexenone
Dicarboxylic acid or derivatives
Fatty acyl
Cyclic alcohol
Ketone
Cyclic ketone
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

triterpenoid (CHEBI:69155 )

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	5.46	ALOGPS
logP	5.31	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	14.44	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	163.33 m³·mol⁻¹	ChemAxon
Polarizability	63.91 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	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

28480288

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

56649341

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lee, J. -H., et al. (2011). Lee, J. -H., et al, J. Nat. Prod. 74, 2563 (2011). J. Nat. Prod..

Showing NP-Card for pouogenin C (NP0036412)

MOL for NP0036412 (pouogenin C)

3D MOL for NP0036412 (pouogenin C)

3D SDF for NP0036412 (pouogenin C)

3D-SDF for NP0036412 (pouogenin C)

PDB for NP0036412 (pouogenin C)

3D PDB for NP0036412 (pouogenin C)

SMILES for NP0036412 (pouogenin C)

INCHI for NP0036412 (pouogenin C)

Structure for NP0036412 (pouogenin C)

3D Structure for NP0036412 (pouogenin C)