NP-MRD: Showing NP-Card for cipaferen E (NP0042905)

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Record Information

Version

2.0

Created at

2021-06-21 00:27:08 UTC

Updated at

2021-06-30 00:18:17 UTC

NP-MRD ID

NP0042905

Secondary Accession Numbers

None

Natural Product Identification

Common Name

cipaferen E

Provided By

JEOL Database JEOL Logo

Description

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

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102273D          

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M  END

     RDKit          3D

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    6.3097   -3.2485    3.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7955   -0.7894    3.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0264   -0.6363    1.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4863   -1.6156    1.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459   -2.4477    1.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1755   -3.5804    1.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0481   -3.8743   -0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3351   -2.8033   -1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9949   -3.9130   -1.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8901   -3.9501   -0.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1379   -0.9672   -0.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0197   -3.4747   -2.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1275   -2.1852   -3.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1904   -3.2637   -2.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3524   -2.2895   -4.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1955   -1.4644   -2.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7857   -0.0012   -3.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5951   -1.2330   -4.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8795   -1.5653   -3.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
 20 21  1  0
  2 18  1  0
 21 23  1  0
  6  5  1  0
 35 36  1  0
  5  4  1  0
 36 37  2  0
 40 34  1  0
 36 38  1  0
 18 17  1  0
 38 39  1  0
 17 15  1  0
 21 22  1  0
 15 14  1  0
  2  1  2  3
 40  3  1  0
  6  7  1  1
 34 35  1  0
  8  9  1  0
  9 13  2  0
  3  2  1  0
  8 14  1  0
 23 31  1  0
 31 34  1  0
 13 12  1  0
 12 11  1  0
 11 10  2  0
 10  9  1  0
 40 20  1  0
 15 16  2  0
  6 18  1  0
 20 19  1  0
 18 19  1  1
 40 41  1  6
 24 25  1  0
 23 24  1  0
 25 27  1  0
 27 29  1  0
 31 32  1  1
 27 28  1  0
  6  8  1  0
 29 30  1  0
 31 33  1  0
 25 26  2  0
  8 52  1  6
 17 56  1  0
 17 57  1  0
  3 44  1  6
  5 47  1  0
  5 48  1  0
  4 45  1  0
  4 46  1  0
 34 77  1  1
 35 78  1  0
 35 79  1  0
 20 58  1  6
 41 83  1  0
 41 84  1  0
 41 85  1  0
 32 71  1  0
 32 72  1  0
 32 73  1  0
 33 74  1  0
 33 75  1  0
 33 76  1  0
 21 59  1  6
 23 61  1  1
 39 80  1  0
 39 81  1  0
 39 82  1  0
 22 60  1  0
  1 42  1  0
  1 43  1  0
  7 49  1  0
  7 50  1  0
  7 51  1  0
 13 55  1  0
 11 54  1  0
 10 53  1  0
 27 62  1  1
 29 66  1  0
 29 67  1  0
 28 63  1  0
 28 64  1  0
 28 65  1  0
 30 68  1  0
 30 69  1  0
 30 70  1  0
M  END


  Mrv1652306212102273D          

 85 89  0  0  0  0            999 V2000
   -1.9290    1.1829   -1.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6061    1.3598   -1.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1516    0.6476   -2.9205 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6064    1.7444   -3.9073 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4228    2.8819   -3.2893 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8719    3.4188   -1.9274 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0306    4.1650   -1.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3347    4.3869   -2.1780 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0362    5.5805   -3.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5441    6.8265   -2.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5945    7.6042   -3.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0715    6.9340   -4.8554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3235    5.7208   -4.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9122    4.8677   -0.9505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2748    3.9860   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2525    4.1846    0.7129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3307    2.8528    0.2457 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3162    2.2605   -1.0112 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3309    1.3998   -0.4525 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1321    0.5876   -1.3206 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0701   -0.2385   -0.4247 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8354    0.6665    0.3883 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2772   -1.2345    0.4375 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1868   -1.9541    1.3033 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4663   -1.3708    2.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9993   -0.3072    2.8923 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4107   -2.2278    3.3245 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6847   -3.4985    3.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7080   -2.5602    2.5744 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5484   -1.3252    2.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4972   -2.2587   -0.4430 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5906   -3.0869    0.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4749   -3.2754   -1.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5779   -1.4744   -1.4718 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2622   -2.4240   -2.3785 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7465   -2.3709   -2.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2305   -2.3990   -0.9501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4621   -2.3261   -3.2311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8782   -2.3368   -3.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2724   -0.2753   -2.2863 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1767   -0.8048   -3.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070    1.6652   -0.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4970    0.5234   -2.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5333    0.0094   -3.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2905    2.1861   -4.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1627    1.3088   -4.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4950    3.6891   -4.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4642    2.5649   -3.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6919    4.7167   -0.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5103    4.8846   -1.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8148    3.4739   -0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1396    3.8430   -2.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8772    7.1198   -1.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9446    8.6059   -4.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7822    5.0757   -5.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4376    3.2214    0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8600    2.0699    0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7991    1.2528   -1.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8134   -0.7625   -1.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2330    0.9874    1.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5528   -0.6917    1.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6636   -1.6534    4.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3030   -4.0811    4.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7452   -3.2556    4.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4405   -4.1367    2.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918   -3.0772    1.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3097   -3.2485    3.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7955   -0.7894    3.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0264   -0.6363    1.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4863   -1.6156    1.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459   -2.4477    1.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1755   -3.5804    1.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0481   -3.8743   -0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3351   -2.8033   -1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9949   -3.9130   -1.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8901   -3.9501   -0.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1379   -0.9672   -0.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0197   -3.4747   -2.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1275   -2.1852   -3.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1904   -3.2637   -2.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3524   -2.2895   -4.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1955   -1.4644   -2.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7857   -0.0012   -3.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5951   -1.2330   -4.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8795   -1.5653   -3.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
 20 21  1  0  0  0  0
  2 18  1  0  0  0  0
 21 23  1  0  0  0  0
  6  5  1  0  0  0  0
 35 36  1  0  0  0  0
  5  4  1  0  0  0  0
 36 37  2  0  0  0  0
 40 34  1  0  0  0  0
 36 38  1  0  0  0  0
 18 17  1  0  0  0  0
 38 39  1  0  0  0  0
 17 15  1  0  0  0  0
 21 22  1  0  0  0  0
 15 14  1  0  0  0  0
  2  1  2  3  0  0  0
 40  3  1  0  0  0  0
  6  7  1  1  0  0  0
 34 35  1  0  0  0  0
  8  9  1  0  0  0  0
  9 13  2  0  0  0  0
  3  2  1  0  0  0  0
  8 14  1  0  0  0  0
 23 31  1  0  0  0  0
 31 34  1  0  0  0  0
 13 12  1  0  0  0  0
 12 11  1  0  0  0  0
 11 10  2  0  0  0  0
 10  9  1  0  0  0  0
 40 20  1  0  0  0  0
 15 16  2  0  0  0  0
  6 18  1  0  0  0  0
 20 19  1  0  0  0  0
 18 19  1  1  0  0  0
 40 41  1  6  0  0  0
 24 25  1  0  0  0  0
 23 24  1  0  0  0  0
 25 27  1  0  0  0  0
 27 29  1  0  0  0  0
 31 32  1  1  0  0  0
 27 28  1  0  0  0  0
  6  8  1  0  0  0  0
 29 30  1  0  0  0  0
 31 33  1  0  0  0  0
 25 26  2  0  0  0  0
  8 52  1  6  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
  3 44  1  6  0  0  0
  5 47  1  0  0  0  0
  5 48  1  0  0  0  0
  4 45  1  0  0  0  0
  4 46  1  0  0  0  0
 34 77  1  1  0  0  0
 35 78  1  0  0  0  0
 35 79  1  0  0  0  0
 20 58  1  6  0  0  0
 41 83  1  0  0  0  0
 41 84  1  0  0  0  0
 41 85  1  0  0  0  0
 32 71  1  0  0  0  0
 32 72  1  0  0  0  0
 32 73  1  0  0  0  0
 33 74  1  0  0  0  0
 33 75  1  0  0  0  0
 33 76  1  0  0  0  0
 21 59  1  6  0  0  0
 23 61  1  1  0  0  0
 39 80  1  0  0  0  0
 39 81  1  0  0  0  0
 39 82  1  0  0  0  0
 22 60  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  7 49  1  0  0  0  0
  7 50  1  0  0  0  0
  7 51  1  0  0  0  0
 13 55  1  0  0  0  0
 11 54  1  0  0  0  0
 10 53  1  0  0  0  0
 27 62  1  1  0  0  0
 29 66  1  0  0  0  0
 29 67  1  0  0  0  0
 28 63  1  0  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
 30 68  1  0  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042905

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@]([H])(OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(C([H])([H])C(=O)OC([H])([H])[H])[C@]2(C([H])([H])[H])[C@@]1([H])O[C@]13C(=C([H])[H])[C@@]2([H])C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])[C@@]([H])(OC(=O)C3([H])[H])C1=C([H])OC([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H44O9/c1-9-17(2)28(36)40-26-24(35)27-31(7,21(29(26,4)5)14-22(33)37-8)20-10-12-30(6)25(19-11-13-38-16-19)39-23(34)15-32(30,41-27)18(20)3/h11,13,16-17,20-21,24-27,35H,3,9-10,12,14-15H2,1-2,4-8H3/t17-,20+,21-,24-,25-,26-,27-,30-,31+,32+/m0/s1

> <INCHI_KEY>
QSOKOKIGNIBRDO-QXLNZAJASA-N

> <FORMULA>
C32H44O9

> <MOLECULAR_WEIGHT>
572.695

> <EXACT_MASS>
572.298532997

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
61.01705922579943

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3R,4R,5R,7S,8S,9S,12S,13R)-13-(furan-3-yl)-4-hydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.0^{1,12}.0^{3,8}]heptadecan-5-yl (2S)-2-methylbutanoate

> <ALOGPS_LOGP>
4.61

> <JCHEM_LOGP>
4.465047609333334

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.157577060660625

> <JCHEM_PKA_STRONGEST_BASIC>
-2.870217838689206

> <JCHEM_POLAR_SURFACE_AREA>
121.50000000000001

> <JCHEM_REFRACTIVITY>
146.3798

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,4R,5R,7S,8S,9S,12S,13R)-13-(furan-3-yl)-4-hydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.0^{1,12}.0^{3,8}]heptadecan-5-yl (2S)-2-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 85 89  0  0  0  0  0  0  0  0999 V2000
   -1.9290    1.1829   -1.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6061    1.3598   -1.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1516    0.6476   -2.9205 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6064    1.7444   -3.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4228    2.8819   -3.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8719    3.4188   -1.9274 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.3347    4.3869   -2.1780 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0362    5.5805   -3.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2622   -2.4240   -2.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7465   -2.3709   -2.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2305   -2.3990   -0.9501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4621   -2.3261   -3.2311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8782   -2.3368   -3.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2724   -0.2753   -2.2863 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1767   -0.8048   -3.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2905    2.1861   -4.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6919    4.7167   -0.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8148    3.4739   -0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1396    3.8430   -2.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9446    8.6059   -4.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7822    5.0757   -5.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4376    3.2214    0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8600    2.0699    0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7991    1.2528   -1.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8134   -0.7625   -1.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2330    0.9874    1.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5528   -0.6917    1.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6636   -1.6534    4.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3030   -4.0811    4.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7452   -3.2556    4.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4405   -4.1367    2.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918   -3.0772    1.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3097   -3.2485    3.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7955   -0.7894    3.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0264   -0.6363    1.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4863   -1.6156    1.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459   -2.4477    1.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1755   -3.5804    1.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0481   -3.8743   -0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3351   -2.8033   -1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9949   -3.9130   -1.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8901   -3.9501   -0.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1379   -0.9672   -0.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0197   -3.4747   -2.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1275   -2.1852   -3.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1904   -3.2637   -2.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3524   -2.2895   -4.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1955   -1.4644   -2.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7857   -0.0012   -3.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5951   -1.2330   -4.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8795   -1.5653   -3.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
 20 21  1  0
  2 18  1  0
 21 23  1  0
  6  5  1  0
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 17 15  1  0
 21 22  1  0
 15 14  1  0
  2  1  2  3
 40  3  1  0
  6  7  1  1
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  9 13  2  0
  3  2  1  0
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 13 12  1  0
 12 11  1  0
 11 10  2  0
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 15 16  2  0
  6 18  1  0
 20 19  1  0
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 24 25  1  0
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 33 74  1  0
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 30 68  1  0
 30 69  1  0
 30 70  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      -1.929   1.183  -1.657  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.606   1.360  -1.822  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.152   0.648  -2.921  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.606   1.744  -3.907  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.423   2.882  -3.289  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.872   3.419  -1.927  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.031   4.165  -1.218  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.335   4.387  -2.178  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.036   5.580  -3.051  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.544   6.827  -2.667  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.595   7.604  -3.799  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.072   6.934  -4.855  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.324   5.721  -4.396  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.912   4.868  -0.951  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.275   3.986  -0.001  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.252   4.185   0.713  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.331   2.853   0.246  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.316   2.260  -1.011  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.331   1.400  -0.453  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.132   0.588  -1.321  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.070  -0.239  -0.425  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.835   0.667   0.388  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.277  -1.234   0.438  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.187  -1.954   1.303  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.466  -1.371   2.502  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.999  -0.307   2.892  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.411  -2.228   3.325  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.685  -3.498   3.762  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.708  -2.560   2.574  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.548  -1.325   2.280  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.497  -2.259  -0.443  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.591  -3.087   0.513  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.475  -3.275  -1.083  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.578  -1.474  -1.472  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.262  -2.424  -2.378  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.746  -2.371  -2.072  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.231  -2.399  -0.950  0.00  0.00           O+0
HETATM   38  O   UNK     0      -2.462  -2.326  -3.231  0.00  0.00           O+0
HETATM   39  C   UNK     0      -3.878  -2.337  -3.040  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.272  -0.275  -2.286  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.177  -0.805  -3.424  0.00  0.00           C+0
HETATM   42  H   UNK     0      -2.507   1.665  -0.874  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.497   0.523  -2.307  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.533   0.009  -3.492  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.291   2.186  -4.365  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.163   1.309  -4.745  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.495   3.689  -4.026  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.464   2.565  -3.195  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.692   4.717  -0.336  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.510   4.885  -1.891  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.815   3.474  -0.893  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.140   3.843  -2.691  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.877   7.120  -1.681  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.945   8.606  -4.006  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.782   5.076  -5.133  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.438   3.221   0.938  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.860   2.070   0.805  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.799   1.253  -1.865  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.813  -0.763  -1.032  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.233   0.987   1.091  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.553  -0.692   1.060  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.664  -1.653   4.225  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.303  -4.081   4.452  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.745  -3.256   4.270  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.441  -4.137   2.905  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.492  -3.077   1.632  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.310  -3.248   3.181  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.795  -0.789   3.202  0.00  0.00           H+0
HETATM   69  H   UNK     0       6.026  -0.636   1.610  0.00  0.00           H+0
HETATM   70  H   UNK     0       7.486  -1.616   1.796  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.146  -2.448   1.012  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.176  -3.580   1.298  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.048  -3.874  -0.020  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.335  -2.803  -1.558  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.995  -3.913  -1.829  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.890  -3.950  -0.324  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.138  -0.967  -0.810  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.020  -3.475  -2.277  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.128  -2.185  -3.436  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.190  -3.264  -2.549  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.352  -2.289  -4.024  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.196  -1.464  -2.461  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.786  -0.001  -3.853  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.595  -1.233  -4.246  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.880  -1.565  -3.092  0.00  0.00           H+0
CONECT    1    2   42   43                                                  
CONECT    2   18    1    3                                                  
CONECT    3    4   40    2   44                                             
CONECT    4    3    5   45   46                                             
CONECT    5    6    4   47   48                                             
CONECT    6    5    7   18    8                                             
CONECT    7    6   49   50   51                                             
CONECT    8    9   14    6   52                                             
CONECT    9    8   13   10                                                  
CONECT   10   11    9   53                                                  
CONECT   11   12   10   54                                                  
CONECT   12   13   11                                                       
CONECT   13    9   12   55                                                  
CONECT   14   15    8                                                       
CONECT   15   17   14   16                                                  
CONECT   16   15                                                            
CONECT   17   18   15   56   57                                             
CONECT   18    2   17    6   19                                             
CONECT   19   20   18                                                       
CONECT   20   21   40   19   58                                             
CONECT   21   20   23   22   59                                             
CONECT   22   21   60                                                       
CONECT   23   21   31   24   61                                             
CONECT   24   25   23                                                       
CONECT   25   24   27   26                                                  
CONECT   26   25                                                            
CONECT   27   25   29   28   62                                             
CONECT   28   27   63   64   65                                             
CONECT   29   27   30   66   67                                             
CONECT   30   29   68   69   70                                             
CONECT   31   23   34   32   33                                             
CONECT   32   31   71   72   73                                             
CONECT   33   31   74   75   76                                             
CONECT   34   40   35   31   77                                             
CONECT   35   36   34   78   79                                             
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   80   81   82                                             
CONECT   40   34    3   20   41                                             
CONECT   41   40   83   84   85                                             
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    3                                                            
CONECT   45    4                                                            
CONECT   46    4                                                            
CONECT   47    5                                                            
CONECT   48    5                                                            
CONECT   49    7                                                            
CONECT   50    7                                                            
CONECT   51    7                                                            
CONECT   52    8                                                            
CONECT   53   10                                                            
CONECT   54   11                                                            
CONECT   55   13                                                            
CONECT   56   17                                                            
CONECT   57   17                                                            
CONECT   58   20                                                            
CONECT   59   21                                                            
CONECT   60   22                                                            
CONECT   61   23                                                            
CONECT   62   27                                                            
CONECT   63   28                                                            
CONECT   64   28                                                            
CONECT   65   28                                                            
CONECT   66   29                                                            
CONECT   67   29                                                            
CONECT   68   30                                                            
CONECT   69   30                                                            
CONECT   70   30                                                            
CONECT   71   32                                                            
CONECT   72   32                                                            
CONECT   73   32                                                            
CONECT   74   33                                                            
CONECT   75   33                                                            
CONECT   76   33                                                            
CONECT   77   34                                                            
CONECT   78   35                                                            
CONECT   79   35                                                            
CONECT   80   39                                                            
CONECT   81   39                                                            
CONECT   82   39                                                            
CONECT   83   41                                                            
CONECT   84   41                                                            
CONECT   85   41                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  178    0
END

RDKit          3D

85 89  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₄O₉

Average Mass

572.6950 Da

Monoisotopic Mass

572.29853 Da

IUPAC Name

(1R,3R,4R,5R,7S,8S,9S,12S,13R)-13-(furan-3-yl)-4-hydroxy-7-(2-methoxy-2-oxoethyl)-6,6,8,12-tetramethyl-17-methylidene-15-oxo-2,14-dioxatetracyclo[7.7.1.0^{1,12}.0^{3,8}]heptadecan-5-yl (2S)-2-methylbutanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])[C@]([H])(OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(C([H])([H])C(=O)OC([H])([H])[H])[C@]2(C([H])([H])[H])[C@@]1([H])O[C@]13C(=C([H])[H])[C@@]2([H])C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])[C@@]([H])(OC(=O)C3([H])[H])C1=C([H])OC([H])=C1[H]

InChI Identifier

InChI=1S/C32H44O9/c1-9-17(2)28(36)40-26-24(35)27-31(7,21(29(26,4)5)14-22(33)37-8)20-10-12-30(6)25(19-11-13-38-16-19)39-23(34)15-32(30,41-27)18(20)3/h11,13,16-17,20-21,24-27,35H,3,9-10,12,14-15H2,1-2,4-8H3/t17-,20+,21-,24-,25-,26-,27-,30-,31+,32+/m0/s1

InChI Key

QSOKOKIGNIBRDO-QXLNZAJASA-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	4.61	ALOGPS
logP	4.47	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	13.16	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	121.5 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	146.38 m³·mol⁻¹	ChemAxon
Polarizability	61.02 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 E (NP0042905)

MOL for NP0042905 (cipaferen E)

3D MOL for NP0042905 (cipaferen E)

3D SDF for NP0042905 (cipaferen E)

3D-SDF for NP0042905 (cipaferen E)

PDB for NP0042905 (cipaferen E)

3D PDB for NP0042905 (cipaferen E)

SMILES for NP0042905 (cipaferen E)

INCHI for NP0042905 (cipaferen E)

Structure for NP0042905 (cipaferen E)

3D Structure for NP0042905 (cipaferen E)