NP-MRD: Showing NP-Card for euphodendrophane A (NP0036133)

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Record Information

Version

2.0

Created at

2021-06-20 19:23:17 UTC

Updated at

2021-06-30 00:07:38 UTC

NP-MRD ID

NP0036133

Secondary Accession Numbers

None

Natural Product Identification

Common Name

euphodendrophane A

Provided By

JEOL Database JEOL Logo

Description

Euphodendrophane A, (rel)- belongs to the class of organic compounds known as jatrophane and cyclojatrophane diterpenoids. These are diterpenoids with a structure based on the jatrophane or the 9,13-jatrophane skeleton. Jatrophane can be derived from casbane by 6,10-cyclization and opening of the cyclopropane. Cyclojatrophane diterpenoids are based on the 9,13-cyclization of the jatrophane skeleton yields the 9,13-cyclojatrophane skeleton. euphodendrophane A is found in Euphorbia dendroides. euphodendrophane A was first documented in 2011 (Aljancic, I. S., et al.). Based on a literature review very few articles have been published on Euphodendrophane A, (rel)-.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121233D          

 99101  0  0  0  0            999 V2000
    2.3895    2.5248   -0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7471    1.5877   -0.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    0.1058   -0.8170 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6827   -0.2737   -2.0962 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6817   -1.1921   -2.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1925   -1.6594   -1.0756 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0695   -1.5568   -3.5031 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4605   -2.1846   -3.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319   -2.5048   -4.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9142   -0.7968   -0.4270 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6457   -1.7093   -1.5271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6428   -2.1184   -1.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7623   -3.0059   -2.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5788   -1.7992   -0.9549 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0337   -1.6028    0.9080 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2386   -2.4091    0.9268 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1593   -3.6667    0.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1737   -4.1797   -0.0798 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4292   -4.4008    0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4996   -5.7526    0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6835   -6.4581    0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7603   -5.7864    1.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7301   -4.4828    1.3868 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5669   -3.8159    1.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9593   -0.7736    2.2531 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5268   -1.7468    3.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3335   -0.2191    2.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1248    0.2990    2.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0303    1.6304    2.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0780    2.6282    2.0331 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2318    3.5481    3.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7443    3.4364    0.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1107    4.4952    0.8339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2701    2.9021   -0.5895 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6431    1.5346   -0.5641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5102    3.7468   -0.9881 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1143    4.4903   -2.2693 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3147    4.8546   -3.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1120    3.5405   -2.9326 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8017    2.3972   -3.4643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8011    2.2428   -4.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2912    3.0178   -5.6149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5448    0.9786   -5.1755 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3356    0.5901   -6.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2344    3.1249   -1.7328 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7088    1.9345   -2.0484 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4803    2.2971   -3.2221 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3911    1.4832   -4.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2674    2.0064   -5.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015    0.4770   -4.4042 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2020    3.5876   -0.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1616    2.2656    0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9050    0.0321   -0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1065   -0.6319   -4.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4898   -3.1247   -2.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2021   -1.5111   -3.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7676   -2.3956   -4.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9372   -3.4148   -3.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0452   -2.0323   -4.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3010   -2.7953   -5.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0375   -0.1584   -0.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0311   -3.8162   -2.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7620   -3.4486   -2.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6110   -2.4184   -3.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1747   -2.2873    0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6365   -6.2569   -0.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620   -7.5068    0.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7039   -6.2933    1.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5955   -2.7658    1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4499   -2.1993    3.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2487   -2.5627    3.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4460   -1.2300    4.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2642    0.2807    3.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0778   -1.0151    2.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7351    0.5113    1.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1214   -0.0854    1.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0069    2.0597    2.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0428    2.1316    1.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5232    2.9786    4.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0029    4.3038    3.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3010    4.0792    3.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5357    1.4276   -0.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3821    3.1063   -1.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8002    4.4677   -0.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5926    5.4160   -1.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9142    3.9770   -3.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9904    5.3349   -4.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9677    5.5541   -2.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5165    4.0621   -3.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1850    0.1662   -4.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6103    1.1392   -4.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7083    1.3690   -7.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2727    0.4406   -6.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8664   -0.3397   -6.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3781    4.0110   -1.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0943    1.0533   -2.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1959    1.3445   -6.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3071    2.0282   -5.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9356    3.0051   -5.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
 37 39  1  0  0  0  0
 25 26  1  1  0  0  0
  7  8  1  0  0  0  0
 25 27  1  0  0  0  0
  7  9  1  0  0  0  0
 45 95  1  1  0  0  0
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 32 30  1  0  0  0  0
 15 16  1  0  0  0  0
 28 29  2  0  0  0  0
 10 11  1  0  0  0  0
  3  4  1  0  0  0  0
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  2  1  2  3  0  0  0
  5  4  1  0  0  0  0
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 21 20  2  0  0  0  0
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M  END

     RDKit          3D

 99101  0  0  0  0  0  0  0  0999 V2000
    2.3895    2.5248   -0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7471    1.5877   -0.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    0.1058   -0.8170 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6827   -0.2737   -2.0962 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6817   -1.1921   -2.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1925   -1.6594   -1.0756 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0695   -1.5568   -3.5031 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4605   -2.1846   -3.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319   -2.5048   -4.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9142   -0.7968   -0.4270 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6457   -1.7093   -1.5271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6428   -2.1184   -1.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7623   -3.0059   -2.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5788   -1.7992   -0.9549 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0337   -1.6028    0.9080 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2386   -2.4091    0.9268 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1593   -3.6667    0.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4996   -5.7526    0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6835   -6.4581    0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5669   -3.8159    1.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1120    3.5405   -2.9326 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8017    2.3972   -3.4643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8011    2.2428   -4.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2912    3.0178   -5.6149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5448    0.9786   -5.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3356    0.5901   -6.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202121233D          

 99101  0  0  0  0            999 V2000
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 19 24  2  0  0  0  0
 39 40  1  0  0  0  0
 24 23  1  0  0  0  0
 32 33  2  0  0  0  0
 23 22  2  0  0  0  0
 34 35  1  1  0  0  0
 22 21  1  0  0  0  0
 46  2  1  0  0  0  0
 21 20  2  0  0  0  0
 20 19  1  0  0  0  0
  7 54  1  6  0  0  0
  8 55  1  0  0  0  0
  8 56  1  0  0  0  0
  8 57  1  0  0  0  0
  9 58  1  0  0  0  0
  9 59  1  0  0  0  0
  9 60  1  0  0  0  0
 37 85  1  1  0  0  0
 39 89  1  6  0  0  0
 36 83  1  0  0  0  0
 36 84  1  0  0  0  0
 28 76  1  0  0  0  0
 29 77  1  0  0  0  0
 30 78  1  6  0  0  0
 15 65  1  1  0  0  0
 10 61  1  1  0  0  0
 46 96  1  6  0  0  0
  3 53  1  1  0  0  0
 38 86  1  0  0  0  0
 38 87  1  0  0  0  0
 38 88  1  0  0  0  0
 35 82  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 26 72  1  0  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 27 75  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
 31 81  1  0  0  0  0
 43 90  1  0  0  0  0
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 44 92  1  0  0  0  0
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 13 62  1  0  0  0  0
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 24 69  1  0  0  0  0
 22 68  1  0  0  0  0
 21 67  1  0  0  0  0
 20 66  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0036133

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]12C(=O)[C@@]([H])(\C([H])=C([H])\C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(OC(=O)C3=C([H])N=C([H])C([H])=C3[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H])C(=C([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]1([H])[C@@]([H])(OC(=O)C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C2([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H49NO12/c1-11-26(41)48-28-21(5)17-37(45)27(28)29(46-23(7)39)22(6)30(49-34(43)19(2)3)31(47-24(8)40)33(36(9,10)15-14-20(4)32(37)42)50-35(44)25-13-12-16-38-18-25/h12-16,18-21,27-31,33,45H,6,11,17H2,1-5,7-10H3/b15-14+/t20-,21+,27-,28+,29+,30+,31-,33-,37-/m1/s1

> <INCHI_KEY>
AUEQFHWGTNJTOG-CEWNMCSKSA-N

> <FORMULA>
C37H49NO12

> <MOLECULAR_WEIGHT>
699.794

> <EXACT_MASS>
699.325476022

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
72.26653348356936

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,3aR,4R,6S,7S,8S,12R,13aR)-4,7-bis(acetyloxy)-13a-hydroxy-2,9,9,12-tetramethyl-5-methylidene-6-[(2-methylpropanoyl)oxy]-13-oxo-3-(propanoyloxy)-1H,2H,3H,3aH,4H,5H,6H,7H,8H,9H,12H,13H,13aH-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
4.660134986666668

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.801037397505482

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.63336454214567

> <JCHEM_PKA_STRONGEST_BASIC>
3.239772666290571

> <JCHEM_POLAR_SURFACE_AREA>
181.68999999999997

> <JCHEM_REFRACTIVITY>
177.67410000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.91e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,3aR,4R,6S,7S,8S,12R,13aR)-4,7-bis(acetyloxy)-13a-hydroxy-2,9,9,12-tetramethyl-5-methylidene-6-[(2-methylpropanoyl)oxy]-13-oxo-3-(propanoyloxy)-1H,2H,3H,3aH,4H,6H,7H,8H,12H-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 99101  0  0  0  0  0  0  0  0999 V2000
    2.3895    2.5248   -0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7471    1.5877   -0.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    0.1058   -0.8170 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6827   -0.2737   -2.0962 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6817   -1.1921   -2.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1925   -1.6594   -1.0756 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0695   -1.5568   -3.5031 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4605   -2.1846   -3.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319   -2.5048   -4.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9142   -0.7968   -0.4270 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6457   -1.7093   -1.5271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6428   -2.1184   -1.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7623   -3.0059   -2.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5788   -1.7992   -0.9549 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0337   -1.6028    0.9080 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2386   -2.4091    0.9268 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1593   -3.6667    0.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1737   -4.1797   -0.0798 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4292   -4.4008    0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4996   -5.7526    0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6835   -6.4581    0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7603   -5.7864    1.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7301   -4.4828    1.3868 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5669   -3.8159    1.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9593   -0.7736    2.2531 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5268   -1.7468    3.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3335   -0.2191    2.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1248    0.2990    2.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0303    1.6304    2.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0780    2.6282    2.0331 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2318    3.5481    3.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7443    3.4364    0.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1107    4.4952    0.8339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2701    2.9021   -0.5895 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6431    1.5346   -0.5641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5102    3.7468   -0.9881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1143    4.4903   -2.2693 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3147    4.8546   -3.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1120    3.5405   -2.9326 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8017    2.3972   -3.4643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8011    2.2428   -4.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2912    3.0178   -5.6149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5448    0.9786   -5.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3356    0.5901   -6.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2344    3.1249   -1.7328 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7088    1.9345   -2.0484 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4803    2.2971   -3.2221 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3911    1.4832   -4.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2674    2.0064   -5.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015    0.4770   -4.4042 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2020    3.5876   -0.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1616    2.2656    0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9050    0.0321   -0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1065   -0.6319   -4.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4898   -3.1247   -2.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2021   -1.5111   -3.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7676   -2.3956   -4.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9372   -3.4148   -3.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0452   -2.0323   -4.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3010   -2.7953   -5.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0375   -0.1584   -0.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0311   -3.8162   -2.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7620   -3.4486   -2.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6110   -2.4184   -3.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1747   -2.2873    0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6365   -6.2569   -0.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620   -7.5068    0.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7039   -6.2933    1.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5955   -2.7658    1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4499   -2.1993    3.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2487   -2.5627    3.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4460   -1.2300    4.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2642    0.2807    3.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0778   -1.0151    2.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7351    0.5113    1.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1214   -0.0854    1.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0069    2.0597    2.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0428    2.1316    1.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5232    2.9786    4.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0029    4.3038    3.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3010    4.0792    3.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5357    1.4276   -0.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3821    3.1063   -1.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8002    4.4677   -0.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5926    5.4160   -1.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9677    5.5541   -2.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5165    4.0621   -3.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1850    0.1662   -4.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6103    1.1392   -4.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7083    1.3690   -7.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2727    0.4406   -6.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8664   -0.3397   -6.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1959    1.3445   -6.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3071    2.0282   -5.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9356    3.0051   -5.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
 37 39  1  0
 25 26  1  1
  7  8  1  0
 25 27  1  0
  7  9  1  0
 45 95  1  1
 46 47  1  0
 32 30  1  0
 15 16  1  0
 28 29  2  0
 10 11  1  0
  3  4  1  0
 29 30  1  0
  2  1  2  3
  5  4  1  0
 30 31  1  0
 28 25  1  0
 40 41  1  0
  7  5  1  0
 41 43  1  0
 25 15  1  0
 43 44  1  0
 39 45  1  0
 47 48  1  0
 15 10  1  0
 48 49  1  0
 10  3  1  0
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 11 12  1  0
 45 46  1  0
 12 14  2  0
 34 36  1  0
 12 13  1  0
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  2  3  1  0
 16 17  1  0
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 37 38  1  0
 17 18  2  0
 34 32  1  0
 19 24  2  0
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 24 23  1  0
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 46  2  1  0
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 20 19  1  0
  7 54  1  6
  8 55  1  0
  8 56  1  0
  8 57  1  0
  9 58  1  0
  9 59  1  0
  9 60  1  0
 37 85  1  1
 39 89  1  6
 36 83  1  0
 36 84  1  0
 28 76  1  0
 29 77  1  0
 30 78  1  6
 15 65  1  1
 10 61  1  1
 46 96  1  6
  3 53  1  1
 38 86  1  0
 38 87  1  0
 38 88  1  0
 35 82  1  0
 26 70  1  0
 26 71  1  0
 26 72  1  0
 27 73  1  0
 27 74  1  0
 27 75  1  0
  1 51  1  0
  1 52  1  0
 31 79  1  0
 31 80  1  0
 31 81  1  0
 43 90  1  0
 43 91  1  0
 44 92  1  0
 44 93  1  0
 44 94  1  0
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 49 98  1  0
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 13 62  1  0
 13 63  1  0
 13 64  1  0
 24 69  1  0
 22 68  1  0
 21 67  1  0
 20 66  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       2.389   2.525  -0.249  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.747   1.588  -0.975  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.124   0.106  -0.817  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.683  -0.274  -2.096  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.682  -1.192  -2.083  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.192  -1.659  -1.076  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.069  -1.557  -3.503  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.460  -2.185  -3.536  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.032  -2.505  -4.092  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.914  -0.797  -0.427  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.646  -1.709  -1.527  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.643  -2.118  -1.676  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.762  -3.006  -2.876  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.579  -1.799  -0.955  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.034  -1.603   0.908  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.239  -2.409   0.927  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.159  -3.667   0.428  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.174  -4.180  -0.080  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.429  -4.401   0.625  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.500  -5.753   0.274  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.684  -6.458   0.480  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.760  -5.786   1.036  0.00  0.00           C+0
HETATM   23  N   UNK     0       5.730  -4.483   1.387  0.00  0.00           N+0
HETATM   24  C   UNK     0       4.567  -3.816   1.165  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.959  -0.774   2.253  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.527  -1.747   3.381  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.333  -0.219   2.691  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.125   0.299   2.157  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.030   1.630   2.260  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.078   2.628   2.033  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.232   3.548   3.243  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.744   3.436   0.770  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.111   4.495   0.834  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.270   2.902  -0.590  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.643   1.535  -0.564  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.510   3.747  -0.988  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.114   4.490  -2.269  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.315   4.855  -3.130  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.112   3.541  -2.933  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.802   2.397  -3.464  0.00  0.00           O+0
HETATM   41  C   UNK     0      -1.801   2.243  -4.818  0.00  0.00           C+0
HETATM   42  O   UNK     0      -1.291   3.018  -5.615  0.00  0.00           O+0
HETATM   43  C   UNK     0      -2.545   0.979  -5.176  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.336   0.590  -6.628  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.234   3.125  -1.733  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.709   1.935  -2.048  0.00  0.00           C+0
HETATM   47  O   UNK     0       1.480   2.297  -3.222  0.00  0.00           O+0
HETATM   48  C   UNK     0       1.391   1.483  -4.308  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.267   2.006  -5.404  0.00  0.00           C+0
HETATM   50  O   UNK     0       0.702   0.477  -4.404  0.00  0.00           O+0
HETATM   51  H   UNK     0       2.202   3.588  -0.368  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.162   2.266   0.469  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.905   0.032  -0.055  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.106  -0.632  -4.092  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.490  -3.125  -2.974  0.00  0.00           H+0
HETATM   56  H   UNK     0       6.202  -1.511  -3.093  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.768  -2.396  -4.566  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.937  -3.415  -3.489  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.045  -2.032  -4.128  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.301  -2.795  -5.113  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.038  -0.158  -0.328  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.031  -3.816  -2.816  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.762  -3.449  -2.901  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.611  -2.418  -3.785  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.175  -2.287   0.934  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.636  -6.257  -0.154  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.762  -7.507   0.216  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.704  -6.293   1.218  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.596  -2.766   1.442  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.450  -2.199   3.172  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.249  -2.563   3.502  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.446  -1.230   4.345  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.264   0.281   3.666  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.078  -1.015   2.802  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.735   0.511   1.989  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.121  -0.085   1.925  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.007   2.060   2.477  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.043   2.132   1.882  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.523   2.979   4.132  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.003   4.304   3.057  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.301   4.079   3.474  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.536   1.428  -0.193  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.382   3.106  -1.170  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.800   4.468  -0.215  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.593   5.416  -1.990  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.914   3.977  -3.393  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.990   5.335  -4.059  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.968   5.554  -2.597  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.517   4.062  -3.690  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.185   0.166  -4.535  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.610   1.139  -4.982  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.708   1.369  -7.301  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.273   0.441  -6.846  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.866  -0.340  -6.854  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.378   4.011  -1.519  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.094   1.053  -2.256  0.00  0.00           H+0
HETATM   97  H   UNK     0       2.196   1.345  -6.272  0.00  0.00           H+0
HETATM   98  H   UNK     0       3.307   2.028  -5.068  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.936   3.005  -5.699  0.00  0.00           H+0
CONECT    1    2   51   52                                                  
CONECT    2    1    3   46                                                  
CONECT    3    4   10    2   53                                             
CONECT    4    3    5                                                       
CONECT    5    4    7    6                                                  
CONECT    6    5                                                            
CONECT    7    8    9    5   54                                             
CONECT    8    7   55   56   57                                             
CONECT    9    7   58   59   60                                             
CONECT   10   11   15    3   61                                             
CONECT   11   10   12                                                       
CONECT   12   11   14   13                                                  
CONECT   13   12   62   63   64                                             
CONECT   14   12                                                            
CONECT   15   16   25   10   65                                             
CONECT   16   15   17                                                       
CONECT   17   16   19   18                                                  
CONECT   18   17                                                            
CONECT   19   17   24   20                                                  
CONECT   20   21   19   66                                                  
CONECT   21   22   20   67                                                  
CONECT   22   23   21   68                                                  
CONECT   23   24   22                                                       
CONECT   24   19   23   69                                                  
CONECT   25   26   27   28   15                                             
CONECT   26   25   70   71   72                                             
CONECT   27   25   73   74   75                                             
CONECT   28   29   25   76                                                  
CONECT   29   28   30   77                                                  
CONECT   30   32   29   31   78                                             
CONECT   31   30   79   80   81                                             
CONECT   32   30   34   33                                                  
CONECT   33   32                                                            
CONECT   34   45   36   32   35                                             
CONECT   35   34   82                                                       
CONECT   36   34   37   83   84                                             
CONECT   37   39   36   38   85                                             
CONECT   38   37   86   87   88                                             
CONECT   39   37   45   40   89                                             
CONECT   40   41   39                                                       
CONECT   41   40   43   42                                                  
CONECT   42   41                                                            
CONECT   43   41   44   90   91                                             
CONECT   44   43   92   93   94                                             
CONECT   45   95   39   34   46                                             
CONECT   46   47   45    2   96                                             
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48   97   98   99                                             
CONECT   50   48                                                            
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    3                                                            
CONECT   54    7                                                            
CONECT   55    8                                                            
CONECT   56    8                                                            
CONECT   57    8                                                            
CONECT   58    9                                                            
CONECT   59    9                                                            
CONECT   60    9                                                            
CONECT   61   10                                                            
CONECT   62   13                                                            
CONECT   63   13                                                            
CONECT   64   13                                                            
CONECT   65   15                                                            
CONECT   66   20                                                            
CONECT   67   21                                                            
CONECT   68   22                                                            
CONECT   69   24                                                            
CONECT   70   26                                                            
CONECT   71   26                                                            
CONECT   72   26                                                            
CONECT   73   27                                                            
CONECT   74   27                                                            
CONECT   75   27                                                            
CONECT   76   28                                                            
CONECT   77   29                                                            
CONECT   78   30                                                            
CONECT   79   31                                                            
CONECT   80   31                                                            
CONECT   81   31                                                            
CONECT   82   35                                                            
CONECT   83   36                                                            
CONECT   84   36                                                            
CONECT   85   37                                                            
CONECT   86   38                                                            
CONECT   87   38                                                            
CONECT   88   38                                                            
CONECT   89   39                                                            
CONECT   90   43                                                            
CONECT   91   43                                                            
CONECT   92   44                                                            
CONECT   93   44                                                            
CONECT   94   44                                                            
CONECT   95   45                                                            
CONECT   96   46                                                            
CONECT   97   49                                                            
CONECT   98   49                                                            
CONECT   99   49                                                            
MASTER        0    0    0    0    0    0    0    0   99    0  202    0
END

RDKit          3D

99101  0  0  0  0  0  0  0  0999 V2000
    2.3895    2.5248   -0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7471    1.5877   -0.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    0.1058   -0.8170 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6827   -0.2737   -2.0962 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6817   -1.1921   -2.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1925   -1.6594   -1.0756 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0695   -1.5568   -3.5031 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4605   -2.1846   -3.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319   -2.5048   -4.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9142   -0.7968   -0.4270 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6457   -1.7093   -1.5271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6428   -2.1184   -1.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7623   -3.0059   -2.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5788   -1.7992   -0.9549 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0337   -1.6028    0.9080 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2386   -2.4091    0.9268 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1593   -3.6667    0.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1737   -4.1797   -0.0798 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4292   -4.4008    0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4996   -5.7526    0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6835   -6.4581    0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7603   -5.7864    1.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7301   -4.4828    1.3868 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5669   -3.8159    1.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9593   -0.7736    2.2531 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5268   -1.7468    3.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3335   -0.2191    2.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1248    0.2990    2.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0303    1.6304    2.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0780    2.6282    2.0331 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2318    3.5481    3.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7443    3.4364    0.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1107    4.4952    0.8339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2701    2.9021   -0.5895 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6431    1.5346   -0.5641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5102    3.7468   -0.9881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1143    4.4903   -2.2693 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3147    4.8546   -3.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1120    3.5405   -2.9326 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8017    2.3972   -3.4643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8011    2.2428   -4.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2912    3.0178   -5.6149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5448    0.9786   -5.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3356    0.5901   -6.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2344    3.1249   -1.7328 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7088    1.9345   -2.0484 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4803    2.2971   -3.2221 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3911    1.4832   -4.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2674    2.0064   -5.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015    0.4770   -4.4042 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2020    3.5876   -0.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1616    2.2656    0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9050    0.0321   -0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1065   -0.6319   -4.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4898   -3.1247   -2.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2021   -1.5111   -3.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7676   -2.3956   -4.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9372   -3.4148   -3.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0452   -2.0323   -4.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3010   -2.7953   -5.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0375   -0.1584   -0.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0311   -3.8162   -2.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7620   -3.4486   -2.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6110   -2.4184   -3.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1747   -2.2873    0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6365   -6.2569   -0.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620   -7.5068    0.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7039   -6.2933    1.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5955   -2.7658    1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4499   -2.1993    3.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2487   -2.5627    3.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4460   -1.2300    4.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2642    0.2807    3.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0778   -1.0151    2.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7351    0.5113    1.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1214   -0.0854    1.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0069    2.0597    2.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0428    2.1316    1.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5232    2.9786    4.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0029    4.3038    3.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3010    4.0792    3.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5357    1.4276   -0.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3821    3.1063   -1.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8002    4.4677   -0.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5926    5.4160   -1.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9142    3.9770   -3.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9904    5.3349   -4.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9677    5.5541   -2.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5165    4.0621   -3.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1850    0.1662   -4.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6103    1.1392   -4.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7083    1.3690   -7.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2727    0.4406   -6.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8664   -0.3397   -6.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3781    4.0110   -1.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0943    1.0533   -2.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1959    1.3445   -6.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3071    2.0282   -5.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9356    3.0051   -5.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
 37 39  1  0
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  7  8  1  0
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  7  9  1  0
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 20 66  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₄₉NO₁₂

Average Mass

699.7940 Da

Monoisotopic Mass

699.32548 Da

IUPAC Name

(2S,3S,3aR,4R,6S,7S,8S,12R,13aR)-4,7-bis(acetyloxy)-13a-hydroxy-2,9,9,12-tetramethyl-5-methylidene-6-[(2-methylpropanoyl)oxy]-13-oxo-3-(propanoyloxy)-1H,2H,3H,3aH,4H,5H,6H,7H,8H,9H,12H,13H,13aH-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate

Traditional Name

(2S,3S,3aR,4R,6S,7S,8S,12R,13aR)-4,7-bis(acetyloxy)-13a-hydroxy-2,9,9,12-tetramethyl-5-methylidene-6-[(2-methylpropanoyl)oxy]-13-oxo-3-(propanoyloxy)-1H,2H,3H,3aH,4H,6H,7H,8H,12H-cyclopenta[12]annulen-8-yl pyridine-3-carboxylate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]12C(=O)[C@@]([H])(\C([H])=C([H])\C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(OC(=O)C3=C([H])N=C([H])C([H])=C3[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H])C(=C([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]1([H])[C@@]([H])(OC(=O)C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C2([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C37H49NO12/c1-11-26(41)48-28-21(5)17-37(45)27(28)29(46-23(7)39)22(6)30(49-34(43)19(2)3)31(47-24(8)40)33(36(9,10)15-14-20(4)32(37)42)50-35(44)25-13-12-16-38-18-25/h12-16,18-21,27-31,33,45H,6,11,17H2,1-5,7-10H3/b15-14+/t20-,21+,27-,28+,29+,30+,31-,33-,37-/m1/s1

InChI Key

AUEQFHWGTNJTOG-CEWNMCSKSA-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 dendroides	JEOL database	Aljancic, I. S., et al, J. Nat. Prod. 74, 1613 (2011)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as jatrophane and cyclojatrophane diterpenoids. These are diterpenoids with a structure based on the jatrophane or the 9,13-jatrophane skeleton. Jatrophane can be derived from casbane by 6,10-cyclization and opening of the cyclopropane. Cyclojatrophane diterpenoids are based on the 9,13-cyclization of the jatrophane skeleton yields the 9,13-cyclojatrophane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Jatrophane and cyclojatrophane diterpenoids

Alternative Parents

Substituents

Jatrophane diterpenoid
Pentacarboxylic acid or derivatives
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Pyridine
Cyclic alcohol
Tertiary alcohol
Heteroaromatic compound
Ketone
Carboxylic acid ester
Carboxylic acid derivative
Organoheterocyclic compound
Azacycle
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Alcohol
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

diterpenoid (CHEBI:69909 )

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	2.84	ALOGPS
logP	4.66	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	12.63	ChemAxon
pKa (Strongest Basic)	3.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	181.69 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	177.67 m³·mol⁻¹	ChemAxon
Polarizability	72.27 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

35518329

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53388137

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Aljancic, I. S., et al. (2011). Aljancic, I. S., et al, J. Nat. Prod. 74, 1613 (2011). J. Nat. Prod..

Showing NP-Card for euphodendrophane A (NP0036133)

MOL for NP0036133 (euphodendrophane A)

3D MOL for NP0036133 (euphodendrophane A)

3D SDF for NP0036133 (euphodendrophane A)

3D-SDF for NP0036133 (euphodendrophane A)

PDB for NP0036133 (euphodendrophane A)

3D PDB for NP0036133 (euphodendrophane A)

SMILES for NP0036133 (euphodendrophane A)

INCHI for NP0036133 (euphodendrophane A)

Structure for NP0036133 (euphodendrophane A)

3D Structure for NP0036133 (euphodendrophane A)