NP-MRD: Showing NP-Card for caesalminaxin F (NP0042987)

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Record Information

Version

1.0

Created at

2021-06-21 00:30:36 UTC

Updated at

2021-06-30 00:18:24 UTC

NP-MRD ID

NP0042987

Secondary Accession Numbers

None

Natural Product Identification

Common Name

caesalminaxin F

Provided By

JEOL Database JEOL Logo

Description

CHEMBL3092480 belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. caesalminaxin F is found in Caesalpinia minax. It was first documented in 2013 (Zheng, Y., et al.). Based on a literature review very few articles have been published on CHEMBL3092480.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102303D          

 81 84  0  0  0  0            999 V2000
   -1.2975    5.6802    4.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7492    4.3893    4.2397 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4556    4.2020    3.5120 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0085    2.8836    3.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2385    2.1582    2.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7283    0.7501    2.6400 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1909    0.7401    2.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7335    0.1488    3.9436 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7496   -0.0532    1.7013 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4298    0.7228    0.3857 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1213    2.1340    0.7436 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.0540    3.2744    0.8892 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 81 84  0  0  0  0  0  0  0  0999 V2000
   -1.2975    5.6802    4.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7492    4.3893    4.2397 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7283    0.7501    2.6400 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1909    0.7401    2.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7335    0.1488    3.9436 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1213    2.1340    0.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8590    2.9518    1.5930 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.5893   -2.4269   -1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5956   -3.7066   -0.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0420   -3.7444   -2.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015   -1.9488   -1.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5593   -2.5804    0.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8118   -5.3969    0.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5317   -6.1073   -0.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6712   -6.5668    1.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2770   -1.4801    1.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8503   -4.0420    4.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1122   -4.1880    4.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7784   -2.6779    5.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 28  1  0
  9 49  1  1
 10  9  1  0
 25 26  1  6
 16 18  1  0
 16 17  1  1
 10 11  1  0
  9  6  1  0
 12 11  1  0
  5  6  1  0
 16 28  1  0
 35 36  1  0
  6  7  1  0
 31 32  1  0
 28 29  1  6
 32 33  1  0
 23 24  1  0
 32 34  2  0
 12  5  1  0
 25 27  1  0
 23 18  1  0
 30 31  1  0
 24 25  1  0
 10 50  1  6
  5  4  2  0
  4  3  1  0
  3 15  1  0
 15 12  1  0
 16 10  1  0
  3  2  1  0
 18 19  1  0
  2  1  1  0
 28 30  1  0
 12 13  1  6
 19 20  1  0
 13 14  1  0
 30 35  1  0
 36 37  1  0
 20 21  1  0
 37 38  1  0
 35  9  1  0
 37 39  2  0
 20 22  2  0
  6  8  1  1
 23 63  1  0
 23 64  1  0
 24 65  1  0
 24 66  1  0
 18 59  1  1
 30 74  1  1
 35 78  1  6
 26 67  1  0
 26 68  1  0
 26 69  1  0
 17 56  1  0
 17 57  1  0
 17 58  1  0
 29 73  1  0
 27 70  1  0
 27 71  1  0
 27 72  1  0
 21 60  1  0
 21 61  1  0
 21 62  1  0
 11 51  1  0
 11 52  1  0
  7 45  1  0
  7 46  1  0
  7 47  1  0
 33 75  1  0
 33 76  1  0
 33 77  1  0
  4 44  1  0
  3 43  1  6
  1 40  1  0
  1 41  1  0
  1 42  1  0
 14 53  1  0
 14 54  1  0
 14 55  1  0
 38 79  1  0
 38 80  1  0
 38 81  1  0
  8 48  1  0
M  END


  Mrv1652306212102303D          

 81 84  0  0  0  0            999 V2000
   -1.2975    5.6802    4.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7492    4.3893    4.2397 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4556    4.2020    3.5120 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0085    2.8836    3.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2385    2.1582    2.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7283    0.7501    2.6400 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1909    0.7401    2.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7335    0.1488    3.9436 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7496   -0.0532    1.7013 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4298    0.7228    0.3857 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1213    2.1340    0.7436 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8590    2.9518    1.5930 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0540    3.2744    0.8892 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9213    4.3491   -0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2030    4.1208    2.1045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5183   -0.1072   -0.5916 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8982   -0.2994    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7778    0.7112   -1.9060 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4744    1.1836   -2.4456 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4555    2.3412   -3.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8299    2.6448   -3.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5270    3.0408   -3.3531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4947   -0.1073   -2.9811 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7274   -1.3696   -3.3396 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4430   -2.3180   -2.1413 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5049   -3.4046   -2.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347   -3.0764   -1.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2090   -1.4933   -0.9298 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5460   -1.1506   -1.3841 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4097   -2.2974    0.3981 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1742   -3.4965    0.0926 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8454   -4.6360    0.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7765   -5.7459    0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0837   -4.7562    1.5466 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2349   -1.5013    1.4455 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1380   -2.1961    2.7166 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1962   -2.9579    3.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9607   -3.4996    4.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1841   -3.2018    2.4233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2043    5.7756    4.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5923    6.4577    4.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5683    5.8130    2.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1737    5.0040    3.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1869    2.5780    4.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3038    1.0045    1.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7924    1.4435    2.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6543   -0.2395    2.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8190    0.1656    4.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1873   -0.1435    2.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    0.8884   -0.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582    2.6951   -0.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0665    2.0470    1.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8692    4.4538   -0.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1361    4.1609   -0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7281    5.2878    0.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6289   -0.8021   -0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8376   -0.8617    1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3602    0.6637    0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4153    1.5714   -1.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8216    3.6131   -4.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1370    1.8753   -4.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5336    2.6991   -2.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5963    0.4936   -3.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5134   -0.3561   -2.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2885   -1.9057   -4.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2215   -1.0762   -3.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0764   -3.8292   -3.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842   -3.0038   -3.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6526   -4.2491   -2.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5893   -2.4269   -1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5956   -3.7066   -0.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0420   -3.7444   -2.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015   -1.9488   -1.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5593   -2.5804    0.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8118   -5.3969    0.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5317   -6.1073   -0.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6712   -6.5668    1.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2770   -1.4801    1.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8503   -4.0420    4.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1122   -4.1880    4.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7784   -2.6779    5.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 28  1  0  0  0  0
  9 49  1  1  0  0  0
 10  9  1  0  0  0  0
 25 26  1  6  0  0  0
 16 18  1  0  0  0  0
 16 17  1  1  0  0  0
 10 11  1  0  0  0  0
  9  6  1  0  0  0  0
 12 11  1  0  0  0  0
  5  6  1  0  0  0  0
 16 28  1  0  0  0  0
 35 36  1  0  0  0  0
  6  7  1  0  0  0  0
 31 32  1  0  0  0  0
 28 29  1  6  0  0  0
 32 33  1  0  0  0  0
 23 24  1  0  0  0  0
 32 34  2  0  0  0  0
 12  5  1  0  0  0  0
 25 27  1  0  0  0  0
 23 18  1  0  0  0  0
 30 31  1  0  0  0  0
 24 25  1  0  0  0  0
 10 50  1  6  0  0  0
  5  4  2  0  0  0  0
  4  3  1  0  0  0  0
  3 15  1  0  0  0  0
 15 12  1  0  0  0  0
 16 10  1  0  0  0  0
  3  2  1  0  0  0  0
 18 19  1  0  0  0  0
  2  1  1  0  0  0  0
 28 30  1  0  0  0  0
 12 13  1  6  0  0  0
 19 20  1  0  0  0  0
 13 14  1  0  0  0  0
 30 35  1  0  0  0  0
 36 37  1  0  0  0  0
 20 21  1  0  0  0  0
 37 38  1  0  0  0  0
 35  9  1  0  0  0  0
 37 39  2  0  0  0  0
 20 22  2  0  0  0  0
  6  8  1  1  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 18 59  1  1  0  0  0
 30 74  1  1  0  0  0
 35 78  1  6  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 29 73  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 27 72  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
  7 47  1  0  0  0  0
 33 75  1  0  0  0  0
 33 76  1  0  0  0  0
 33 77  1  0  0  0  0
  4 44  1  0  0  0  0
  3 43  1  6  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
 14 53  1  0  0  0  0
 14 54  1  0  0  0  0
 14 55  1  0  0  0  0
 38 79  1  0  0  0  0
 38 80  1  0  0  0  0
 38 81  1  0  0  0  0
  8 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042987

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1(C2=C([H])[C@]([H])(OC([H])([H])[H])O[C@]2(OC([H])([H])[H])C([H])([H])[C@@]2([H])[C@@]1([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]1(O[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]21C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H42O11/c1-14(29)36-19-10-11-24(4,5)28(33)23(38-16(3)31)22(37-15(2)30)21-17(25(19,28)6)13-27(35-9)18(26(21,7)32)12-20(34-8)39-27/h12,17,19-23,32-33H,10-11,13H2,1-9H3/t17-,19-,20+,21-,22+,23-,25-,26+,27+,28+/m0/s1

> <INCHI_KEY>
ZCNCKAZQUVWHJS-HRTWUHSKSA-N

> <FORMULA>
C28H42O11

> <MOLECULAR_WEIGHT>
554.633

> <EXACT_MASS>
554.272712172

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
57.44987955799699

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3S,7R,8S,9R,10S,11S,14R,16R)-3,8-bis(acetyloxy)-7,11-dihydroxy-14,16-dimethoxy-2,6,6,11-tetramethyl-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadec-12-en-9-yl acetate

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
1.1418394563333316

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.995709992530575

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.96346928239118

> <JCHEM_PKA_STRONGEST_BASIC>
-3.259039750136803

> <JCHEM_POLAR_SURFACE_AREA>
147.04999999999998

> <JCHEM_REFRACTIVITY>
135.03350000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3S,7R,8S,9R,10S,11S,14R,16R)-3,8-bis(acetyloxy)-7,11-dihydroxy-14,16-dimethoxy-2,6,6,11-tetramethyl-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadec-12-en-9-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 81 84  0  0  0  0  0  0  0  0999 V2000
   -1.2975    5.6802    4.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7492    4.3893    4.2397 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4556    4.2020    3.5120 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0085    2.8836    3.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2385    2.1582    2.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7283    0.7501    2.6400 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1909    0.7401    2.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7335    0.1488    3.9436 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7496   -0.0532    1.7013 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4298    0.7228    0.3857 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1213    2.1340    0.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8590    2.9518    1.5930 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0540    3.2744    0.8892 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9213    4.3491   -0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2030    4.1208    2.1045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5183   -0.1072   -0.5916 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8982   -0.2994    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7778    0.7112   -1.9060 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4744    1.1836   -2.4456 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4555    2.3412   -3.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8299    2.6448   -3.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5270    3.0408   -3.3531 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7274   -1.3696   -3.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4430   -2.3180   -2.1413 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5049   -3.4046   -2.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347   -3.0764   -1.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5460   -1.1506   -1.3841 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1742   -3.4965    0.0926 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8454   -4.6360    0.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7765   -5.7459    0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0837   -4.7562    1.5466 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2349   -1.5013    1.4455 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1380   -2.1961    2.7166 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1962   -2.9579    3.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9607   -3.4996    4.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1841   -3.2018    2.4233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2043    5.7756    4.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5923    6.4577    4.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5683    5.8130    2.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1737    5.0040    3.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1869    2.5780    4.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3038    1.0045    1.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7924    1.4435    2.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6543   -0.2395    2.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8190    0.1656    4.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1873   -0.1435    2.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808    0.8884   -0.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582    2.6951   -0.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0665    2.0470    1.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8692    4.4538   -0.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1361    4.1609   -0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7281    5.2878    0.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6289   -0.8021   -0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8376   -0.8617    1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3602    0.6637    0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4153    1.5714   -1.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8216    3.6131   -4.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1370    1.8753   -4.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5336    2.6991   -2.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5963    0.4936   -3.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5134   -0.3561   -2.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2885   -1.9057   -4.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2215   -1.0762   -3.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0764   -3.8292   -3.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842   -3.0038   -3.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6526   -4.2491   -2.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5893   -2.4269   -1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5956   -3.7066   -0.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0420   -3.7444   -2.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015   -1.9488   -1.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5593   -2.5804    0.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8118   -5.3969    0.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5317   -6.1073   -0.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6712   -6.5668    1.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2770   -1.4801    1.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8503   -4.0420    4.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1122   -4.1880    4.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7784   -2.6779    5.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 28  1  0
  9 49  1  1
 10  9  1  0
 25 26  1  6
 16 18  1  0
 16 17  1  1
 10 11  1  0
  9  6  1  0
 12 11  1  0
  5  6  1  0
 16 28  1  0
 35 36  1  0
  6  7  1  0
 31 32  1  0
 28 29  1  6
 32 33  1  0
 23 24  1  0
 32 34  2  0
 12  5  1  0
 25 27  1  0
 23 18  1  0
 30 31  1  0
 24 25  1  0
 10 50  1  6
  5  4  2  0
  4  3  1  0
  3 15  1  0
 15 12  1  0
 16 10  1  0
  3  2  1  0
 18 19  1  0
  2  1  1  0
 28 30  1  0
 12 13  1  6
 19 20  1  0
 13 14  1  0
 30 35  1  0
 36 37  1  0
 20 21  1  0
 37 38  1  0
 35  9  1  0
 37 39  2  0
 20 22  2  0
  6  8  1  1
 23 63  1  0
 23 64  1  0
 24 65  1  0
 24 66  1  0
 18 59  1  1
 30 74  1  1
 35 78  1  6
 26 67  1  0
 26 68  1  0
 26 69  1  0
 17 56  1  0
 17 57  1  0
 17 58  1  0
 29 73  1  0
 27 70  1  0
 27 71  1  0
 27 72  1  0
 21 60  1  0
 21 61  1  0
 21 62  1  0
 11 51  1  0
 11 52  1  0
  7 45  1  0
  7 46  1  0
  7 47  1  0
 33 75  1  0
 33 76  1  0
 33 77  1  0
  4 44  1  0
  3 43  1  6
  1 40  1  0
  1 41  1  0
  1 42  1  0
 14 53  1  0
 14 54  1  0
 14 55  1  0
 38 79  1  0
 38 80  1  0
 38 81  1  0
  8 48  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.298   5.680   4.017  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.749   4.389   4.240  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.456   4.202   3.512  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.008   2.884   3.893  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.238   2.158   2.796  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.728   0.750   2.640  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.191   0.740   2.176  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.734   0.149   3.944  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.750  -0.053   1.701  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.430   0.723   0.386  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.121   2.134   0.744  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.859   2.952   1.593  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.054   3.274   0.889  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.921   4.349  -0.029  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.203   4.121   2.104  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.518  -0.107  -0.592  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.898  -0.299   0.102  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.778   0.711  -1.906  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.474   1.184  -2.446  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.456   2.341  -3.154  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.830   2.645  -3.666  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.527   3.041  -3.353  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.495  -0.107  -2.981  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.727  -1.370  -3.340  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.443  -2.318  -2.141  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.505  -3.405  -2.738  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.735  -3.076  -1.765  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.209  -1.493  -0.930  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.546  -1.151  -1.384  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.410  -2.297   0.398  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.174  -3.497   0.093  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.845  -4.636   0.761  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.777  -5.746   0.380  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.084  -4.756   1.547  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.235  -1.501   1.446  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.138  -2.196   2.717  0.00  0.00           O+0
HETATM   37  C   UNK     0       2.196  -2.958   3.102  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.961  -3.500   4.478  0.00  0.00           C+0
HETATM   39  O   UNK     0       3.184  -3.202   2.423  0.00  0.00           O+0
HETATM   40  H   UNK     0      -2.204   5.776   4.621  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.592   6.458   4.327  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.568   5.813   2.965  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.174   5.004   3.720  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.187   2.578   4.912  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.304   1.004   1.121  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.792   1.444   2.765  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.654  -0.240   2.335  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.819   0.166   4.274  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.187  -0.144   2.272  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.381   0.888  -0.136  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.358   2.695  -0.163  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.067   2.047   1.294  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.869   4.454  -0.564  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.136   4.161  -0.764  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.728   5.288   0.499  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.629  -0.802  -0.525  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.838  -0.862   1.036  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.360   0.664   0.341  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.415   1.571  -1.667  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.822   3.613  -4.174  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.137   1.875  -4.378  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.534   2.699  -2.831  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.596   0.494  -3.893  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.513  -0.356  -2.669  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.289  -1.906  -4.117  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.222  -1.076  -3.809  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.076  -3.829  -3.655  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.484  -3.004  -3.016  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.653  -4.249  -2.064  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.589  -2.427  -1.591  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.596  -3.707  -0.883  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.042  -3.744  -2.580  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.102  -1.949  -1.296  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.559  -2.580   0.820  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.812  -5.397   0.418  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.532  -6.107  -0.622  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.671  -6.567   1.095  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.277  -1.480   1.109  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.850  -4.042   4.811  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.112  -4.188   4.464  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.778  -2.678   5.175  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2    3    1                                                       
CONECT    3    4   15    2   43                                             
CONECT    4    5    3   44                                                  
CONECT    5    6   12    4                                                  
CONECT    6    9    5    7    8                                             
CONECT    7    6   45   46   47                                             
CONECT    8    6   48                                                       
CONECT    9   49   10    6   35                                             
CONECT   10    9   11   50   16                                             
CONECT   11   10   12   51   52                                             
CONECT   12   11    5   15   13                                             
CONECT   13   12   14                                                       
CONECT   14   13   53   54   55                                             
CONECT   15    3   12                                                       
CONECT   16   18   17   28   10                                             
CONECT   17   16   56   57   58                                             
CONECT   18   16   23   19   59                                             
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20   60   61   62                                             
CONECT   22   20                                                            
CONECT   23   24   18   63   64                                             
CONECT   24   23   25   65   66                                             
CONECT   25   28   26   27   24                                             
CONECT   26   25   67   68   69                                             
CONECT   27   25   70   71   72                                             
CONECT   28   25   16   29   30                                             
CONECT   29   28   73                                                       
CONECT   30   31   28   35   74                                             
CONECT   31   32   30                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32   75   76   77                                             
CONECT   34   32                                                            
CONECT   35   36   30    9   78                                             
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37   79   80   81                                             
CONECT   39   37                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    3                                                            
CONECT   44    4                                                            
CONECT   45    7                                                            
CONECT   46    7                                                            
CONECT   47    7                                                            
CONECT   48    8                                                            
CONECT   49    9                                                            
CONECT   50   10                                                            
CONECT   51   11                                                            
CONECT   52   11                                                            
CONECT   53   14                                                            
CONECT   54   14                                                            
CONECT   55   14                                                            
CONECT   56   17                                                            
CONECT   57   17                                                            
CONECT   58   17                                                            
CONECT   59   18                                                            
CONECT   60   21                                                            
CONECT   61   21                                                            
CONECT   62   21                                                            
CONECT   63   23                                                            
CONECT   64   23                                                            
CONECT   65   24                                                            
CONECT   66   24                                                            
CONECT   67   26                                                            
CONECT   68   26                                                            
CONECT   69   26                                                            
CONECT   70   27                                                            
CONECT   71   27                                                            
CONECT   72   27                                                            
CONECT   73   29                                                            
CONECT   74   30                                                            
CONECT   75   33                                                            
CONECT   76   33                                                            
CONECT   77   33                                                            
CONECT   78   35                                                            
CONECT   79   38                                                            
CONECT   80   38                                                            
CONECT   81   38                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  168    0
END

RDKit          3D

81 84  0  0  0  0  0  0  0  0999 V2000
   -1.2975    5.6802    4.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7492    4.3893    4.2397 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4556    4.2020    3.5120 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0085    2.8836    3.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2385    2.1582    2.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7283    0.7501    2.6400 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1909    0.7401    2.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7335    0.1488    3.9436 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7496   -0.0532    1.7013 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4298    0.7228    0.3857 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1213    2.1340    0.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8590    2.9518    1.5930 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0540    3.2744    0.8892 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9213    4.3491   -0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2030    4.1208    2.1045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5183   -0.1072   -0.5916 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8982   -0.2994    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7778    0.7112   -1.9060 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4744    1.1836   -2.4456 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4555    2.3412   -3.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8299    2.6448   -3.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5270    3.0408   -3.3531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4947   -0.1073   -2.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7274   -1.3696   -3.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4430   -2.3180   -2.1413 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5049   -3.4046   -2.7377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7347   -3.0764   -1.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2090   -1.4933   -0.9298 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5460   -1.1506   -1.3841 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4097   -2.2974    0.3981 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1742   -3.4965    0.0926 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8454   -4.6360    0.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7765   -5.7459    0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0837   -4.7562    1.5466 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2349   -1.5013    1.4455 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1380   -2.1961    2.7166 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1962   -2.9579    3.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9607   -3.4996    4.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1841   -3.2018    2.4233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2043    5.7756    4.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5923    6.4577    4.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0665    2.0470    1.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8692    4.4538   -0.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1361    4.1609   -0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7281    5.2878    0.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6289   -0.8021   -0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8376   -0.8617    1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3602    0.6637    0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4153    1.5714   -1.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8216    3.6131   -4.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1370    1.8753   -4.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5336    2.6991   -2.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5963    0.4936   -3.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5134   -0.3561   -2.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2885   -1.9057   -4.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2215   -1.0762   -3.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0764   -3.8292   -3.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842   -3.0038   -3.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6526   -4.2491   -2.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5893   -2.4269   -1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5956   -3.7066   -0.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0420   -3.7444   -2.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015   -1.9488   -1.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5593   -2.5804    0.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8118   -5.3969    0.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5317   -6.1073   -0.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6712   -6.5668    1.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2770   -1.4801    1.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8503   -4.0420    4.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1122   -4.1880    4.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7784   -2.6779    5.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₄₂O₁₁

Average Mass

554.6330 Da

Monoisotopic Mass

554.27271 Da

IUPAC Name

(1S,2S,3S,7R,8S,9R,10S,11S,14R,16R)-3,8-bis(acetyloxy)-7,11-dihydroxy-14,16-dimethoxy-2,6,6,11-tetramethyl-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadec-12-en-9-yl acetate

Traditional Name

(1S,2S,3S,7R,8S,9R,10S,11S,14R,16R)-3,8-bis(acetyloxy)-7,11-dihydroxy-14,16-dimethoxy-2,6,6,11-tetramethyl-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadec-12-en-9-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1(C2=C([H])[C@]([H])(OC([H])([H])[H])O[C@]2(OC([H])([H])[H])C([H])([H])[C@@]2([H])[C@@]1([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]1(O[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]21C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C28H42O11/c1-14(29)36-19-10-11-24(4,5)28(33)23(38-16(3)31)22(37-15(2)30)21-17(25(19,28)6)13-27(35-9)18(26(21,7)32)12-20(34-8)39-27/h12,17,19-23,32-33H,10-11,13H2,1-9H3/t17-,19-,20+,21-,22+,23-,25-,26+,27+,28+/m0/s1

InChI Key

ZCNCKAZQUVWHJS-HRTWUHSKSA-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
Caesalpinia minax	JEOL database	Zheng, Y., et al, J. Nat. Prod. 76, 2210 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthofurans

Sub Class

Not Available

Direct Parent

Naphthofurans

Alternative Parents

Substituents

Naphthofuran
Tricarboxylic acid or derivatives
Ketal
Cyclic alcohol
Dihydrofuran
Tertiary alcohol
Carboxylic acid ester
Acetal
Carboxylic acid derivative
Oxacycle
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.03	ALOGPS
logP	1.14	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	12.96	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	147.05 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	135.03 m³·mol⁻¹	ChemAxon
Polarizability	57.45 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	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

31135855

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76317180

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zheng, Y., et al. (2013). Zheng, Y., et al, J. Nat. Prod. 76, 2210 (2013). J. Nat. Prod..

Showing NP-Card for caesalminaxin F (NP0042987)

MOL for NP0042987 (caesalminaxin F)

3D MOL for NP0042987 (caesalminaxin F)

3D SDF for NP0042987 (caesalminaxin F)

3D-SDF for NP0042987 (caesalminaxin F)

PDB for NP0042987 (caesalminaxin F)

3D PDB for NP0042987 (caesalminaxin F)

SMILES for NP0042987 (caesalminaxin F)

INCHI for NP0042987 (caesalminaxin F)

Structure for NP0042987 (caesalminaxin F)

3D Structure for NP0042987 (caesalminaxin F)