NP-MRD: Showing NP-Card for segetanin A (NP0038879)

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Record Information

Version

2.0

Created at

2021-06-20 21:27:16 UTC

Updated at

2021-06-30 00:11:54 UTC

NP-MRD ID

NP0038879

Secondary Accession Numbers

None

Natural Product Identification

Common Name

segetanin A

Provided By

JEOL Database JEOL Logo

Description

segetanin A is found in Euphorbia paralias. segetanin A was first documented in 2007 (Barile, E., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123273D          

 91 95  0  0  0  0            999 V2000
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M  END

     RDKit          3D

 91 95  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306202123273D          

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M  END
> <DATABASE_ID>
NP0038879

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]12C([H])([H])[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C3=C([H])C([H])=C([H])C([H])=C3[H])[C@]1([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]1(OC(=O)C([H])([H])[H])C([H])([H])[C@@]3([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]3([H])[C@](C([H])([H])[H])([C@@]1([H])OC(=O)C([H])([H])[H])[C@@]2([H])OC(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H44O12/c1-17-14-34(42)25(26(17)46-29(41)22-12-10-9-11-13-22)28(43-18(2)36)35(47-21(5)39)15-23-24(16-32(6,7)27(23)40)33(8,30(34)44-19(3)37)31(35)45-20(4)38/h9-13,17,23-26,28,30-31,42H,14-16H2,1-8H3/t17-,23+,24-,25+,26-,28+,30+,31+,33-,34+,35-/m0/s1

> <INCHI_KEY>
TUNAWLSSRDOJBO-GMCVJWNESA-N

> <FORMULA>
C35H44O12

> <MOLECULAR_WEIGHT>
656.725

> <EXACT_MASS>
656.283276857

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
67.48959360009005

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3R,4S,5S,7R,8R,9S,10S,14R,16R)-1,2,8,16-tetrakis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0^{3,7}.0^{10,14}]hexadecan-4-yl benzoate

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
3.327755723333332

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.390981302433623

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.40213122659419

> <JCHEM_PKA_STRONGEST_BASIC>
-3.497686248689483

> <JCHEM_POLAR_SURFACE_AREA>
168.79999999999998

> <JCHEM_REFRACTIVITY>
161.28609999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3R,4S,5S,7R,8R,9S,10S,14R,16R)-1,2,8,16-tetrakis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0^{3,7}.0^{10,14}]hexadecan-4-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 91 95  0  0  0  0  0  0  0  0999 V2000
    4.4923    0.0975    1.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3478   -0.6475    2.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3006   -1.0000    3.5256 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3897   -0.8686    1.4200 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1406   -1.4828    1.8194 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0883   -0.3961    2.1982 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5330    0.2721    3.4347 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6071   -0.4001    4.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1349    0.5035    5.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2649   -1.5606    4.7912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3474   -0.9690    2.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3986   -2.4675    2.1937 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7844   -3.0684    2.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7446   -2.7098    2.7551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8283   -4.1805    1.0398 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7707   -3.7808   -0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2591   -5.5021    1.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3494   -4.2261    0.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8373   -2.7942    0.8086 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6822   -2.4656    0.6910 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5237   -3.7644    0.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0363   -1.9276   -0.7420 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4893   -2.8773   -1.6965 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721   -3.1724   -2.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6125   -4.2216   -3.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3430   -2.6431   -3.0329 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6795   -0.4420   -1.1308 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9276    0.2810   -1.1332 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0837   -0.2888   -2.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6706    1.0543   -2.5976 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1461    1.9814   -3.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6168    1.6131   -1.1678 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4394    2.5747   -1.0262 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0944    3.8810   -0.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0409    4.3277   -0.9856 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3114    4.7253   -0.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5838    4.1769   -0.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6959    5.0132   -0.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5435    6.3965   -0.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2802    6.9489   -0.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1657    6.1165   -0.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3377    0.3611   -0.2855 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0653    0.7639    1.1476 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9376    1.7278    1.5998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4930    2.8483    2.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6589    3.7018    2.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6749    3.1313    2.4580 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1434    1.0602    1.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338   -0.4986    0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2563    0.2814    2.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3434   -2.0919    2.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0759    0.9564    5.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3963    1.2760    5.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3293   -0.0813    6.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7191   -0.7432    3.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0790   -0.4886    1.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8696   -3.0220    2.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7393   -4.5142   -0.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8060   -3.7143    0.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5151   -2.8015   -0.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1843   -6.3238    0.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6379   -5.7526    2.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2954   -5.4529    2.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2546   -4.5356   -0.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7933   -4.9449    1.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3672   -2.1791    0.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5984   -3.5496    0.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3187   -4.2262    1.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3216   -4.5115    0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1312   -2.0068   -0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4186   -5.1119   -3.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3182   -3.8294   -4.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2785   -4.4995   -4.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4948   -0.1009   -1.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8542   -0.3388   -3.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6562   -1.0718   -2.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200    0.8278   -2.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2703    1.5208   -4.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188    2.2003   -3.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6962    2.9277   -3.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5868    2.0478   -0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7205    3.1010   -0.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6800    4.5843   -0.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4105    7.0454   -0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1619    8.0275   -0.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1833    6.5564   -1.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2915   -0.1752   -0.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0450    1.2553    1.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2740    3.1715    3.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2931    4.6275    3.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2474    3.9591    1.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0
 39 38  2  0
 27 28  1  6
 13 15  1  0
 30 31  1  0
 32 33  1  0
 15 18  1  0
  6  7  1  1
 18 19  1  0
 12 57  1  1
 19 12  1  0
 15 16  1  6
 32 42  1  0
 15 17  1  0
 36 34  1  0
 20 21  1  1
 37 36  2  0
  6  5  1  0
 34 35  2  0
 43 44  1  0
 22 23  1  0
 34 33  1  0
 13 14  2  0
 42 27  1  0
  5  4  1  0
 27 29  1  0
  4  2  1  0
 29 30  1  0
  2  3  2  0
 30 32  1  0
  2  1  1  0
 12 13  1  0
 44 45  1  0
 42 43  1  0
 45 46  1  0
 36 41  1  0
 45 47  2  0
 43  6  1  0
 19 66  1  6
 38 37  1  0
 42 87  1  1
 20  5  1  0
  6 11  1  0
 23 24  1  0
 11 12  1  0
 24 25  1  0
 41 40  2  0
 24 26  2  0
 27 22  1  0
  7  8  1  0
 40 39  1  0
  8  9  1  0
 22 20  1  0
  8 10  2  0
 39 84  1  0
 38 83  1  0
 37 82  1  0
 41 86  1  0
 40 85  1  0
 18 64  1  0
 18 65  1  0
 32 81  1  1
 29 75  1  0
 29 76  1  0
 30 77  1  6
 43 88  1  6
 11 55  1  0
 11 56  1  0
 22 70  1  1
 28 74  1  0
 31 78  1  0
 31 79  1  0
 31 80  1  0
 16 58  1  0
 16 59  1  0
 16 60  1  0
 17 61  1  0
 17 62  1  0
 17 63  1  0
 21 67  1  0
 21 68  1  0
 21 69  1  0
  5 51  1  1
  1 48  1  0
  1 49  1  0
  1 50  1  0
 46 89  1  0
 46 90  1  0
 46 91  1  0
 25 71  1  0
 25 72  1  0
 25 73  1  0
  9 52  1  0
  9 53  1  0
  9 54  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       4.492   0.098   1.742  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.348  -0.648   2.357  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.301  -1.000   3.526  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.390  -0.869   1.420  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.141  -1.483   1.819  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.088  -0.396   2.198  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.533   0.272   3.435  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.607  -0.400   4.615  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.135   0.503   5.686  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.265  -1.561   4.791  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.347  -0.969   2.434  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.399  -2.467   2.194  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.784  -3.068   2.087  0.00  0.00           C+0
HETATM   14  O   UNK     0      -3.745  -2.710   2.755  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.828  -4.181   1.040  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.771  -3.781  -0.097  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.259  -5.502   1.668  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.349  -4.226   0.579  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.837  -2.794   0.809  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.682  -2.466   0.691  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.524  -3.764   0.889  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.036  -1.928  -0.742  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.489  -2.877  -1.696  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.272  -3.172  -2.774  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.613  -4.222  -3.614  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.343  -2.643  -3.033  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.680  -0.442  -1.131  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.928   0.281  -1.133  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.084  -0.289  -2.554  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.671   1.054  -2.598  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.146   1.981  -3.687  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.617   1.613  -1.168  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.439   2.575  -1.026  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.094   3.881  -0.946  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.041   4.328  -0.986  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.311   4.725  -0.812  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.584   4.177  -0.599  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.696   5.013  -0.479  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.543   6.396  -0.569  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.280   6.949  -0.778  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.166   6.117  -0.897  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.338   0.361  -0.286  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.065   0.764   1.148  0.00  0.00           C+0
HETATM   44  O   UNK     0      -0.938   1.728   1.600  0.00  0.00           O+0
HETATM   45  C   UNK     0      -0.493   2.848   2.234  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.659   3.702   2.629  0.00  0.00           C+0
HETATM   47  O   UNK     0       0.675   3.131   2.458  0.00  0.00           O+0
HETATM   48  H   UNK     0       4.143   1.060   1.359  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.934  -0.499   0.940  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.256   0.281   2.503  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.343  -2.092   2.707  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.076   0.956   5.363  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.396   1.276   5.913  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.329  -0.081   6.589  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.719  -0.743   3.440  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.079  -0.489   1.773  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.870  -3.022   2.978  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.739  -4.514  -0.909  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.806  -3.714   0.257  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.515  -2.801  -0.515  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.184  -6.324   0.948  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.638  -5.753   2.536  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.295  -5.453   2.021  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.255  -4.536  -0.467  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.793  -4.945   1.191  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.367  -2.179   0.073  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.598  -3.550   0.855  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.319  -4.226   1.861  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.322  -4.511   0.114  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.131  -2.007  -0.806  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.419  -5.112  -3.011  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.318  -3.829  -4.032  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.278  -4.500  -4.436  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.495  -0.101  -1.832  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.854  -0.339  -3.331  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.656  -1.072  -2.758  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.720   0.828  -2.832  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.270   1.521  -4.673  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.919   2.200  -3.556  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.696   2.928  -3.690  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.587   2.048  -0.897  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.720   3.101  -0.514  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.680   4.584  -0.308  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.410   7.045  -0.472  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.162   8.027  -0.844  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.183   6.556  -1.057  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.292  -0.175  -0.261  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.045   1.255   1.126  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.274   3.172   3.360  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.293   4.628   3.082  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.247   3.959   1.744  0.00  0.00           H+0
CONECT    1    2   48   49   50                                             
CONECT    2    4    3    1                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    6    4   20   51                                             
CONECT    6    7    5   43   11                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8   52   53   54                                             
CONECT   10    8                                                            
CONECT   11    6   12   55   56                                             
CONECT   12   57   19   13   11                                             
CONECT   13   15   14   12                                                  
CONECT   14   13                                                            
CONECT   15   13   18   16   17                                             
CONECT   16   15   58   59   60                                             
CONECT   17   15   61   62   63                                             
CONECT   18   15   19   64   65                                             
CONECT   19   20   18   12   66                                             
CONECT   20   19   21    5   22                                             
CONECT   21   20   67   68   69                                             
CONECT   22   23   27   20   70                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24   71   72   73                                             
CONECT   26   24                                                            
CONECT   27   28   42   29   22                                             
CONECT   28   27   74                                                       
CONECT   29   27   30   75   76                                             
CONECT   30   31   29   32   77                                             
CONECT   31   30   78   79   80                                             
CONECT   32   33   42   30   81                                             
CONECT   33   32   34                                                       
CONECT   34   36   35   33                                                  
CONECT   35   34                                                            
CONECT   36   34   37   41                                                  
CONECT   37   36   38   82                                                  
CONECT   38   39   37   83                                                  
CONECT   39   38   40   84                                                  
CONECT   40   41   39   85                                                  
CONECT   41   36   40   86                                                  
CONECT   42   32   27   43   87                                             
CONECT   43   44   42    6   88                                             
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45   89   90   91                                             
CONECT   47   45                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    5                                                            
CONECT   52    9                                                            
CONECT   53    9                                                            
CONECT   54    9                                                            
CONECT   55   11                                                            
CONECT   56   11                                                            
CONECT   57   12                                                            
CONECT   58   16                                                            
CONECT   59   16                                                            
CONECT   60   16                                                            
CONECT   61   17                                                            
CONECT   62   17                                                            
CONECT   63   17                                                            
CONECT   64   18                                                            
CONECT   65   18                                                            
CONECT   66   19                                                            
CONECT   67   21                                                            
CONECT   68   21                                                            
CONECT   69   21                                                            
CONECT   70   22                                                            
CONECT   71   25                                                            
CONECT   72   25                                                            
CONECT   73   25                                                            
CONECT   74   28                                                            
CONECT   75   29                                                            
CONECT   76   29                                                            
CONECT   77   30                                                            
CONECT   78   31                                                            
CONECT   79   31                                                            
CONECT   80   31                                                            
CONECT   81   32                                                            
CONECT   82   37                                                            
CONECT   83   38                                                            
CONECT   84   39                                                            
CONECT   85   40                                                            
CONECT   86   41                                                            
CONECT   87   42                                                            
CONECT   88   43                                                            
CONECT   89   46                                                            
CONECT   90   46                                                            
CONECT   91   46                                                            
MASTER        0    0    0    0    0    0    0    0   91    0  190    0
END

RDKit          3D

91 95  0  0  0  0  0  0  0  0999 V2000
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  9 52  1  0
  9 53  1  0
  9 54  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₄₄O₁₂

Average Mass

656.7250 Da

Monoisotopic Mass

656.28328 Da

IUPAC Name

(1S,2R,3R,4S,5S,7R,8R,9S,10S,14R,16R)-1,2,8,16-tetrakis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0^{3,7}.0^{10,14}]hexadecan-4-yl benzoate

Traditional Name

(1S,2R,3R,4S,5S,7R,8R,9S,10S,14R,16R)-1,2,8,16-tetrakis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0^{3,7}.0^{10,14}]hexadecan-4-yl benzoate

CAS Registry Number

Not Available

SMILES

[H]O[C@]12C([H])([H])[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C3=C([H])C([H])=C([H])C([H])=C3[H])[C@]1([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]1(OC(=O)C([H])([H])[H])C([H])([H])[C@@]3([H])C(=O)C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]3([H])[C@](C([H])([H])[H])([C@@]1([H])OC(=O)C([H])([H])[H])[C@@]2([H])OC(=O)C([H])([H])[H]

InChI Identifier

InChI=1S/C35H44O12/c1-17-14-34(42)25(26(17)46-29(41)22-12-10-9-11-13-22)28(43-18(2)36)35(47-21(5)39)15-23-24(16-32(6,7)27(23)40)33(8,30(34)44-19(3)37)31(35)45-20(4)38/h9-13,17,23-26,28,30-31,42H,14-16H2,1-8H3/t17-,23+,24-,25+,26-,28+,30+,31+,33-,34+,35-/m0/s1

InChI Key

TUNAWLSSRDOJBO-GMCVJWNESA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Euphorbia paralias	JEOL database	Barile, E., et al, Org. Lett. 9, 3603 (2007)

Chemical Taxonomy

Classification

Not classified

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	3.2	ALOGPS
logP	3.33	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	13.4	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	168.8 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	161.29 m³·mol⁻¹	ChemAxon
Polarizability	67.49 Å³	ChemAxon
Number of Rings	5	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

Not Available

References

General References

Barile, E., et al. (2007). Barile, E., et al, Org. Lett. 9, 3603 (2007). Org. Lett..

Showing NP-Card for segetanin A (NP0038879)

MOL for NP0038879 (segetanin A)

3D MOL for NP0038879 (segetanin A)

3D SDF for NP0038879 (segetanin A)

3D-SDF for NP0038879 (segetanin A)

PDB for NP0038879 (segetanin A)

3D PDB for NP0038879 (segetanin A)

SMILES for NP0038879 (segetanin A)

INCHI for NP0038879 (segetanin A)

Structure for NP0038879 (segetanin A)

3D Structure for NP0038879 (segetanin A)