NP-MRD: Showing NP-Card for cipaferen K (NP0042906)

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Record Information

Version

2.0

Created at

2021-06-21 00:27:10 UTC

Updated at

2021-06-30 00:18:17 UTC

NP-MRD ID

NP0042906

Secondary Accession Numbers

None

Natural Product Identification

Common Name

cipaferen K

Provided By

JEOL Database JEOL Logo

Description

cipaferen K is found in Cipadessa baccifera. cipaferen K was first documented in 2014 (Siva, B., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102273D          

 84 88  0  0  0  0            999 V2000
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   -2.3642    5.1148    2.2872 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.0143    1.6978    1.7755 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 84 88  0  0  0  0  0  0  0  0999 V2000
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    2.3561   -2.5440   -0.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0335   -1.0173    1.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1996   -3.6739    0.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2503   -3.3346    1.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5334   -3.6241    2.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4138   -0.4228    0.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6446   -3.1368    0.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3818   -2.9139   -0.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5074   -1.8419   -2.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3365   -3.4889   -2.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2404   -2.2214   -3.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3187   -1.3860    3.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8060   -2.2063    3.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2527   -2.6543    2.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7620    0.3987    0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4185   -1.1628    1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3867    0.1925    2.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  2  0
 25 27  1  0
 27 28  1  0
 12 13  1  0
 11 10  1  0
 34 30  1  0
 40  8  1  0
  8  9  1  0
  9 32  1  0
 13 14  1  0
 32 33  2  0
 10  9  1  0
 25 26  1  6
 34 35  1  0
 14 16  1  0
 40 41  1  1
 17 18  1  0
 30 31  1  1
 18 23  1  0
 35 36  1  0
 29 11  1  0
 36 38  1  0
 17 16  1  0
 36 37  2  0
 25 12  1  0
 38 39  1  0
 40 42  1  0
 23 22  1  0
  8  7  1  0
 22 20  1  0
 23 24  2  0
 20 19  1  0
 20 21  1  0
 19 18  2  0
  7  5  1  0
 25 17  1  0
  5  6  2  0
 14 15  2  0
  5  3  1  0
 29 28  1  0
  3  2  1  0
 29 30  1  0
  2  1  1  0
 34 40  1  0
  3  4  1  0
 30 32  1  0
 17 58  1  1
 13 56  1  0
 13 57  1  0
 29 69  1  1
 27 65  1  0
 27 66  1  0
 28 67  1  0
 28 68  1  0
 10 54  1  0
 10 55  1  0
 26 62  1  0
 26 63  1  0
 26 64  1  0
 20 60  1  6
 19 59  1  0
 34 73  1  6
  8 52  1  1
  9 53  1  1
 35 74  1  0
 35 75  1  0
 41 79  1  0
 41 80  1  0
 41 81  1  0
 31 70  1  0
 31 71  1  0
 31 72  1  0
 39 76  1  0
 39 77  1  0
 39 78  1  0
 42 82  1  0
 42 83  1  0
 42 84  1  0
 21 61  1  0
  3 48  1  6
  2 46  1  0
  2 47  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  4 49  1  0
  4 50  1  0
  4 51  1  0
M  END


  Mrv1652306212102273D          

 84 88  0  0  0  0            999 V2000
   -3.7175    4.7373    2.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3642    5.1148    2.2872 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6622    3.9860    1.5085 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5253    3.4768    0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2069    2.8709    2.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9820    3.0180    3.6395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0143    1.6978    1.7755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7178    0.5356    2.5871 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8058    0.4140    2.8019 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7529    1.1886    1.8588 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8234    0.6186    0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6835    1.3331   -0.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4955    2.8330   -0.7216 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6549    3.4186   -1.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1893    4.5529   -1.7569 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5493    2.7119   -2.9797 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5517    1.2639   -2.9479 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5142    0.8330   -4.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8891    1.4746   -5.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6068    0.6820   -6.6929 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8278    0.3957   -7.3343 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0100   -0.5031   -6.2047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0726   -0.4289   -4.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5591   -1.2923   -4.1417 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7508    0.7068   -2.1082 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1098    1.0959   -2.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6411   -0.8360   -2.0440 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4546   -1.4559   -0.9260 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1018   -0.8914    0.4544 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9744   -1.6309    1.2702 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2490   -3.1451    1.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1866   -1.0313    2.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6755   -1.6491    3.6165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5027   -1.2767    0.7728 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1471   -2.3982   -0.0874 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1242   -1.8991   -1.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1991   -0.7473   -1.5436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8838   -2.9400   -1.5813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7875   -2.5887   -2.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4189   -0.7300    1.9440 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6997   -1.8040    3.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8215   -0.3030    1.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1120    5.5717    3.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6415    3.8681    3.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4482    4.5146    2.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5045    5.9744    1.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7131    5.4601    3.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7447    4.4118    1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3836    2.9004    0.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9496    2.8193   -0.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8962    4.3080   -0.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1886    0.6705    3.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0276    0.7364    3.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7711    1.1200    2.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5127    2.2518    1.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0200    3.1770    0.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4822    3.3062   -0.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3981    0.9775   -2.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3396    2.4559   -5.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0735    1.1989   -7.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5844   -0.0196   -8.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2738    0.5769   -3.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1789    2.1706   -2.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9478    0.8374   -2.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5981   -1.1288   -1.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9634   -1.2822   -2.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5177   -1.2615   -1.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3561   -2.5440   -0.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0335   -1.0173    1.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1996   -3.6739    0.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2503   -3.3346    1.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5334   -3.6241    2.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4138   -0.4228    0.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6446   -3.1368    0.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3818   -2.9139   -0.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5074   -1.8419   -2.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3365   -3.4889   -2.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2404   -2.2214   -3.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3187   -1.3860    3.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8060   -2.2063    3.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2527   -2.6543    2.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7620    0.3987    0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4185   -1.1628    1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3867    0.1925    2.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 12 13  1  0  0  0  0
 11 10  1  0  0  0  0
 34 30  1  0  0  0  0
 40  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 32  1  0  0  0  0
 13 14  1  0  0  0  0
 32 33  2  0  0  0  0
 10  9  1  0  0  0  0
 25 26  1  6  0  0  0
 34 35  1  0  0  0  0
 14 16  1  0  0  0  0
 40 41  1  1  0  0  0
 17 18  1  0  0  0  0
 30 31  1  1  0  0  0
 18 23  1  0  0  0  0
 35 36  1  0  0  0  0
 29 11  1  0  0  0  0
 36 38  1  0  0  0  0
 17 16  1  0  0  0  0
 36 37  2  0  0  0  0
 25 12  1  0  0  0  0
 38 39  1  0  0  0  0
 40 42  1  0  0  0  0
 23 22  1  0  0  0  0
  8  7  1  0  0  0  0
 22 20  1  0  0  0  0
 23 24  2  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  0  0  0  0
 19 18  2  0  0  0  0
  7  5  1  0  0  0  0
 25 17  1  0  0  0  0
  5  6  2  0  0  0  0
 14 15  2  0  0  0  0
  5  3  1  0  0  0  0
 29 28  1  0  0  0  0
  3  2  1  0  0  0  0
 29 30  1  0  0  0  0
  2  1  1  0  0  0  0
 34 40  1  0  0  0  0
  3  4  1  0  0  0  0
 30 32  1  0  0  0  0
 17 58  1  1  0  0  0
 13 56  1  0  0  0  0
 13 57  1  0  0  0  0
 29 69  1  1  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 10 54  1  0  0  0  0
 10 55  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 20 60  1  6  0  0  0
 19 59  1  0  0  0  0
 34 73  1  6  0  0  0
  8 52  1  1  0  0  0
  9 53  1  1  0  0  0
 35 74  1  0  0  0  0
 35 75  1  0  0  0  0
 41 79  1  0  0  0  0
 41 80  1  0  0  0  0
 41 81  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
 39 76  1  0  0  0  0
 39 77  1  0  0  0  0
 39 78  1  0  0  0  0
 42 82  1  0  0  0  0
 42 83  1  0  0  0  0
 42 84  1  0  0  0  0
 21 61  1  0  0  0  0
  3 48  1  6  0  0  0
  2 46  1  0  0  0  0
  2 47  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  4 49  1  0  0  0  0
  4 50  1  0  0  0  0
  4 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042906

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])OC(=O)C(=C1[H])[C@]1([H])OC(=O)C([H])([H])C2=C3C([H])([H])[C@]4([H])C(=O)[C@](C([H])([H])[H])([C@@]3([H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H])[C@@]([H])(C([H])([H])C(=O)OC([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H42O10/c1-8-15(2)28(37)42-26-17-11-16-19(32(6,25(17)36)21(30(26,3)4)14-22(33)39-7)9-10-31(5)20(16)13-24(35)40-27(31)18-12-23(34)41-29(18)38/h12,15,17,19,21,23,26-27,34H,8-11,13-14H2,1-7H3/t15-,17+,19-,21-,23-,26+,27-,31+,32+/m0/s1

> <INCHI_KEY>
GTGPZVFALNFBOM-WQSRSPEKSA-N

> <FORMULA>
C32H42O10

> <MOLECULAR_WEIGHT>
586.678

> <EXACT_MASS>
586.277797552

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
60.378718012580556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,5R,6R,13S,14R,16S)-6-[(5S)-5-hydroxy-2-oxo-2,5-dihydrofuran-3-yl]-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0^{2,11}.0^{5,10}]heptadec-10-en-14-yl (2S)-2-methylbutanoate

> <ALOGPS_LOGP>
2.65

> <JCHEM_LOGP>
4.107482360999999

> <ALOGPS_LOGS>
-4.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.355693460538578

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.779303286361724

> <JCHEM_PKA_STRONGEST_BASIC>
-4.1682085948081395

> <JCHEM_POLAR_SURFACE_AREA>
142.5

> <JCHEM_REFRACTIVITY>
148.63899999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,5R,6R,13S,14R,16S)-6-[(5S)-5-hydroxy-2-oxo-5H-furan-3-yl]-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0^{2,11}.0^{5,10}]heptadec-10-en-14-yl (2S)-2-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 84 88  0  0  0  0  0  0  0  0999 V2000
   -3.7175    4.7373    2.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3642    5.1148    2.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6622    3.9860    1.5085 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5253    3.4768    0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2069    2.8709    2.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9820    3.0180    3.6395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0143    1.6978    1.7755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7178    0.5356    2.5871 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8058    0.4140    2.8019 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7529    1.1886    1.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6755   -1.6491    3.6165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5027   -1.2767    0.7728 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1471   -2.3982   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1242   -1.8991   -1.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1991   -0.7473   -1.5436 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4189   -0.7300    1.9440 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6997   -1.8040    3.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8215   -0.3030    1.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1120    5.5717    3.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6415    3.8681    3.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4482    4.5146    2.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5045    5.9744    1.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7131    5.4601    3.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7447    4.4118    1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3836    2.9004    0.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9496    2.8193   -0.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8962    4.3080   -0.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7711    1.1200    2.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5127    2.2518    1.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0200    3.1770    0.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4822    3.3062   -0.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3981    0.9775   -2.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3396    2.4559   -5.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0735    1.1989   -7.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5844   -0.0196   -8.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2738    0.5769   -3.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1789    2.1706   -2.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9478    0.8374   -2.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5981   -1.1288   -1.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9634   -1.2822   -2.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5177   -1.2615   -1.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3561   -2.5440   -0.9595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0335   -1.0173    1.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1996   -3.6739    0.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2503   -3.3346    1.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5334   -3.6241    2.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4138   -0.4228    0.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6446   -3.1368    0.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3818   -2.9139   -0.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5074   -1.8419   -2.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3365   -3.4889   -2.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2404   -2.2214   -3.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3187   -1.3860    3.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8060   -2.2063    3.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2527   -2.6543    2.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7620    0.3987    0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4185   -1.1628    1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3867    0.1925    2.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  2  0
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  4 50  1  0
  4 51  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      -3.717   4.737   2.878  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.364   5.115   2.287  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.662   3.986   1.508  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.525   3.477   0.354  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.207   2.871   2.445  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.982   3.018   3.640  0.00  0.00           O+0
HETATM    7  O   UNK     0      -1.014   1.698   1.776  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.718   0.536   2.587  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.806   0.414   2.802  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.753   1.189   1.859  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.823   0.619   0.441  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.684   1.333  -0.705  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.496   2.833  -0.722  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.655   3.419  -1.838  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.189   4.553  -1.757  0.00  0.00           O+0
HETATM   16  O   UNK     0       0.549   2.712  -2.980  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.552   1.264  -2.948  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.514   0.833  -4.383  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.889   1.475  -5.492  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.607   0.682  -6.693  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.828   0.396  -7.334  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.010  -0.503  -6.205  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.073  -0.429  -4.848  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.559  -1.292  -4.142  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.751   0.707  -2.108  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.110   1.096  -2.740  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.641  -0.836  -2.044  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.455  -1.456  -0.926  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.102  -0.891   0.454  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.974  -1.631   1.270  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.249  -3.145   1.389  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.187  -1.031   2.673  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.676  -1.649   3.616  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.503  -1.277   0.773  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.147  -2.398  -0.087  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.124  -1.899  -1.139  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.199  -0.747  -1.544  0.00  0.00           O+0
HETATM   38  O   UNK     0      -2.884  -2.940  -1.581  0.00  0.00           O+0
HETATM   39  C   UNK     0      -3.788  -2.589  -2.630  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.419  -0.730   1.944  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.700  -1.804   3.028  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.821  -0.303   1.440  0.00  0.00           C+0
HETATM   43  H   UNK     0      -4.112   5.572   3.467  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.642   3.868   3.538  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.448   4.515   2.095  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.505   5.974   1.620  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.713   5.460   3.100  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.745   4.412   1.085  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.384   2.900   0.714  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.950   2.819  -0.307  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.896   4.308  -0.255  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.189   0.671   3.571  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.028   0.736   3.828  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.771   1.120   2.269  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.513   2.252   1.893  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.020   3.177   0.197  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.482   3.306  -0.791  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.398   0.978  -2.478  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.340   2.456  -5.521  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.074   1.199  -7.377  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.584  -0.020  -8.178  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.274   0.577  -3.690  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.179   2.171  -2.941  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.948   0.837  -2.082  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.598  -1.129  -1.907  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.963  -1.282  -2.993  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.518  -1.262  -1.121  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.356  -2.544  -0.960  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.034  -1.017   1.032  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.200  -3.674   0.435  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.250  -3.335   1.794  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.533  -3.624   2.066  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.414  -0.423   0.094  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.645  -3.137   0.547  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.382  -2.914  -0.675  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.507  -1.842  -2.280  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.337  -3.489  -2.919  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.240  -2.221  -3.503  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.319  -1.386   3.832  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.806  -2.206   3.503  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.253  -2.654   2.616  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.762   0.399   0.604  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.418  -1.163   1.118  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.387   0.193   2.238  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    3    1   46   47                                             
CONECT    3    5    2    4   48                                             
CONECT    4    3   49   50   51                                             
CONECT    5    7    6    3                                                  
CONECT    6    5                                                            
CONECT    7    8    5                                                       
CONECT    8   40    9    7   52                                             
CONECT    9    8   32   10   53                                             
CONECT   10   11    9   54   55                                             
CONECT   11   12   10   29                                                  
CONECT   12   11   13   25                                                  
CONECT   13   12   14   56   57                                             
CONECT   14   13   16   15                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   18   16   25   58                                             
CONECT   18   17   23   19                                                  
CONECT   19   20   18   59                                                  
CONECT   20   22   19   21   60                                             
CONECT   21   20   61                                                       
CONECT   22   23   20                                                       
CONECT   23   18   22   24                                                  
CONECT   24   23                                                            
CONECT   25   27   26   12   17                                             
CONECT   26   25   62   63   64                                             
CONECT   27   25   28   65   66                                             
CONECT   28   27   29   67   68                                             
CONECT   29   11   28   30   69                                             
CONECT   30   34   31   29   32                                             
CONECT   31   30   70   71   72                                             
CONECT   32    9   33   30                                                  
CONECT   33   32                                                            
CONECT   34   30   35   40   73                                             
CONECT   35   34   36   74   75                                             
CONECT   36   35   38   37                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   76   77   78                                             
CONECT   40    8   41   42   34                                             
CONECT   41   40   79   80   81                                             
CONECT   42   40   82   83   84                                             
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    2                                                            
CONECT   47    2                                                            
CONECT   48    3                                                            
CONECT   49    4                                                            
CONECT   50    4                                                            
CONECT   51    4                                                            
CONECT   52    8                                                            
CONECT   53    9                                                            
CONECT   54   10                                                            
CONECT   55   10                                                            
CONECT   56   13                                                            
CONECT   57   13                                                            
CONECT   58   17                                                            
CONECT   59   19                                                            
CONECT   60   20                                                            
CONECT   61   21                                                            
CONECT   62   26                                                            
CONECT   63   26                                                            
CONECT   64   26                                                            
CONECT   65   27                                                            
CONECT   66   27                                                            
CONECT   67   28                                                            
CONECT   68   28                                                            
CONECT   69   29                                                            
CONECT   70   31                                                            
CONECT   71   31                                                            
CONECT   72   31                                                            
CONECT   73   34                                                            
CONECT   74   35                                                            
CONECT   75   35                                                            
CONECT   76   39                                                            
CONECT   77   39                                                            
CONECT   78   39                                                            
CONECT   79   41                                                            
CONECT   80   41                                                            
CONECT   81   41                                                            
CONECT   82   42                                                            
CONECT   83   42                                                            
CONECT   84   42                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  176    0
END

RDKit          3D

84 88  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₂O₁₀

Average Mass

586.6780 Da

Monoisotopic Mass

586.27780 Da

IUPAC Name

(1R,2S,5R,6R,13S,14R,16S)-6-[(5S)-5-hydroxy-2-oxo-2,5-dihydrofuran-3-yl]-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0^{2,11}.0^{5,10}]heptadec-10-en-14-yl (2S)-2-methylbutanoate

Traditional Name

(1R,2S,5R,6R,13S,14R,16S)-6-[(5S)-5-hydroxy-2-oxo-5H-furan-3-yl]-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0^{2,11}.0^{5,10}]heptadec-10-en-14-yl (2S)-2-methylbutanoate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])OC(=O)C(=C1[H])[C@]1([H])OC(=O)C([H])([H])C2=C3C([H])([H])[C@]4([H])C(=O)[C@](C([H])([H])[H])([C@@]3([H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H])[C@@]([H])(C([H])([H])C(=O)OC([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C32H42O10/c1-8-15(2)28(37)42-26-17-11-16-19(32(6,25(17)36)21(30(26,3)4)14-22(33)39-7)9-10-31(5)20(16)13-24(35)40-27(31)18-12-23(34)41-29(18)38/h12,15,17,19,21,23,26-27,34H,8-11,13-14H2,1-7H3/t15-,17+,19-,21-,23-,26+,27-,31+,32+/m0/s1

InChI Key

GTGPZVFALNFBOM-WQSRSPEKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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, 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
Cipadessa baccifera	JEOL database	Siva, B., et al., Phytochem. 98, 174 (2014)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.65	ALOGPS
logP	4.11	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	11.78	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	142.5 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	148.64 m³·mol⁻¹	ChemAxon
Polarizability	60.38 Å³	ChemAxon
Number of Rings	5	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

Not Available

References

General References

Siva, B., et al. (2014). Siva, B., et al., Phytochem. 98, 174 (2014). Phytochem..

Showing NP-Card for cipaferen K (NP0042906)

MOL for NP0042906 (cipaferen K)

3D MOL for NP0042906 (cipaferen K)

3D SDF for NP0042906 (cipaferen K)

3D-SDF for NP0042906 (cipaferen K)

PDB for NP0042906 (cipaferen K)

3D PDB for NP0042906 (cipaferen K)

SMILES for NP0042906 (cipaferen K)

INCHI for NP0042906 (cipaferen K)

Structure for NP0042906 (cipaferen K)

3D Structure for NP0042906 (cipaferen K)