NP-MRD: Showing NP-Card for cipadesin O (NP0039663)

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Record Information

Version

2.0

Created at

2021-06-20 22:01:47 UTC

Updated at

2021-06-30 00:13:07 UTC

NP-MRD ID

NP0039663

Secondary Accession Numbers

None

Natural Product Identification

Common Name

cipadesin O

Provided By

JEOL Database JEOL Logo

Description

cipadesin O is found in Cipadessa baccifera. cipadesin O was first documented in 2010 (Ning, J., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100013D          

 81 86  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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   -1.8934   -1.1650   -3.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1910   -0.8724   -3.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4332   -4.6393   -5.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2966   -4.8076   -5.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1446   -4.0272   -6.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7882   -2.9523    0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3715   -2.1846    0.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0269   -1.3479    0.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569   -3.3347   -2.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8639   -2.2971   -2.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7460   -1.9545   -3.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  1
 29 28  1  0
 28 27  1  0
 27 26  2  0
 26 25  1  0
 24 25  1  0
 12 14  1  0
 24 65  1  6
 17 19  1  0
 12 33  1  0
  9 32  1  0
  9  8  1  0
 32 30  1  0
 33 39  1  0
  8 39  1  0
 14 30  1  0
 10 11  2  0
 14 15  2  0
 30 19  1  0
  7  5  1  0
 16 15  1  0
  5  3  1  0
 17 24  1  0
  3  4  1  0
 19 20  1  0
  3  2  1  0
 20 21  1  0
  2  1  1  0
 21 23  1  0
  5  6  2  0
  8  7  1  0
 23 24  1  0
 33 34  1  0
 34 35  1  0
 21 22  2  0
 35 37  1  0
 37 38  1  0
 25 29  2  0
 35 36  2  0
 16 17  1  0
 39 40  1  1
 12 10  1  0
 39 41  1  0
 10  9  1  0
 30 31  1  1
 32 31  1  0
 12 13  1  1
 15 56  1  0
  9 52  1  6
 32 69  1  1
 13 53  1  0
 13 54  1  0
 13 55  1  0
 16 57  1  0
 16 58  1  0
 18 59  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  6
 20 63  1  0
 20 64  1  0
 29 68  1  0
 27 67  1  0
 26 66  1  0
 33 70  1  1
  8 51  1  6
  3 47  1  1
  4 48  1  0
  4 49  1  0
  4 50  1  0
  2 45  1  0
  2 46  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
 34 71  1  0
 34 72  1  0
 38 73  1  0
 38 74  1  0
 38 75  1  0
 40 76  1  0
 40 77  1  0
 40 78  1  0
 41 79  1  0
 41 80  1  0
 41 81  1  0
M  END


  Mrv1652306212100013D          

 81 86  0  0  0  0            999 V2000
    4.5834    2.9144    0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    2.3591   -0.3536 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0683    0.9677   -0.8342 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0937    0.3701   -1.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7288    1.0335   -1.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4623    1.7835   -2.4692 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8632    0.1352   -0.9938 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5380    0.0751   -1.5709 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6607    1.2071   -1.0049 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7217    0.9903   -1.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1870    1.7126   -2.4366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4115   -0.2779   -1.0386 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9063   -0.2282   -1.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3563   -0.3500    0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332   -1.3220    1.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0608   -1.4659    2.6578 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6239   -0.1939    3.4307 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7688    0.8519    3.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3310    0.3662    2.7755 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1936    1.5601    3.5712 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2991    1.3016    5.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1625    1.8360    5.7353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6868    0.5679    5.6045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2388   -0.5580    4.8918 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3533   -1.1596    5.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3134   -0.4798    6.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1195   -1.4460    7.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7200   -2.6785    6.6625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6464   -2.5020    5.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5352    0.6463    1.2745 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5156    2.0459    0.9613 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6037    1.2814    0.4882 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5963   -1.4539   -1.7286 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8897   -1.5139   -3.2627 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8495   -2.9216   -3.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1252   -3.9328   -3.1933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4922   -2.8863   -5.1361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4450   -4.1693   -5.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9787   -1.3900   -1.4172 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2982   -1.9921   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7988   -2.2952   -2.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9623    3.8778    1.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5690    3.0738    0.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5298    2.2345    1.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5185    2.3046    0.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5268    3.0650   -1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9814    0.3048    0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2309    1.0028   -2.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0656    0.2548   -1.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7706   -0.6171   -2.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6196    0.2522   -2.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0318    2.1752   -1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4729    0.4379   -0.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0698    0.1621   -2.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3689   -1.2204   -1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -2.0724    0.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4100   -2.3121    2.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0780   -1.7516    2.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5610    1.7107    4.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7145    0.4149    3.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9483    1.2383    2.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4393   -0.4173    2.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979    1.8203    3.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4344    2.4485    3.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4339   -1.3081    4.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3991    0.5866    6.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9696   -1.4222    7.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2082   -3.4119    5.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5647    1.4526    0.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9682   -2.3916   -1.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8934   -1.1650   -3.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1910   -0.8724   -3.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4332   -4.6393   -5.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2966   -4.8076   -5.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1446   -4.0272   -6.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7882   -2.9523    0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3715   -2.1846    0.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0269   -1.3479    0.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569   -3.3347   -2.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8639   -2.2971   -2.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7460   -1.9545   -3.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  1  0  0  0
 29 28  1  0  0  0  0
 28 27  1  0  0  0  0
 27 26  2  0  0  0  0
 26 25  1  0  0  0  0
 24 25  1  0  0  0  0
 12 14  1  0  0  0  0
 24 65  1  6  0  0  0
 17 19  1  0  0  0  0
 12 33  1  0  0  0  0
  9 32  1  0  0  0  0
  9  8  1  0  0  0  0
 32 30  1  0  0  0  0
 33 39  1  0  0  0  0
  8 39  1  0  0  0  0
 14 30  1  0  0  0  0
 10 11  2  0  0  0  0
 14 15  2  0  0  0  0
 30 19  1  0  0  0  0
  7  5  1  0  0  0  0
 16 15  1  0  0  0  0
  5  3  1  0  0  0  0
 17 24  1  0  0  0  0
  3  4  1  0  0  0  0
 19 20  1  0  0  0  0
  3  2  1  0  0  0  0
 20 21  1  0  0  0  0
  2  1  1  0  0  0  0
 21 23  1  0  0  0  0
  5  6  2  0  0  0  0
  8  7  1  0  0  0  0
 23 24  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 21 22  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 25 29  2  0  0  0  0
 35 36  2  0  0  0  0
 16 17  1  0  0  0  0
 39 40  1  1  0  0  0
 12 10  1  0  0  0  0
 39 41  1  0  0  0  0
 10  9  1  0  0  0  0
 30 31  1  1  0  0  0
 32 31  1  0  0  0  0
 12 13  1  1  0  0  0
 15 56  1  0  0  0  0
  9 52  1  6  0  0  0
 32 69  1  1  0  0  0
 13 53  1  0  0  0  0
 13 54  1  0  0  0  0
 13 55  1  0  0  0  0
 16 57  1  0  0  0  0
 16 58  1  0  0  0  0
 18 59  1  0  0  0  0
 18 60  1  0  0  0  0
 18 61  1  0  0  0  0
 19 62  1  6  0  0  0
 20 63  1  0  0  0  0
 20 64  1  0  0  0  0
 29 68  1  0  0  0  0
 27 67  1  0  0  0  0
 26 66  1  0  0  0  0
 33 70  1  1  0  0  0
  8 51  1  6  0  0  0
  3 47  1  1  0  0  0
  4 48  1  0  0  0  0
  4 49  1  0  0  0  0
  4 50  1  0  0  0  0
  2 45  1  0  0  0  0
  2 46  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
 34 71  1  0  0  0  0
 34 72  1  0  0  0  0
 38 73  1  0  0  0  0
 38 74  1  0  0  0  0
 38 75  1  0  0  0  0
 40 76  1  0  0  0  0
 40 77  1  0  0  0  0
 40 78  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
M  END
> <DATABASE_ID>
NP0039663

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C(=C([H])O1)[C@]1([H])OC(=O)C([H])([H])[C@]2([H])[C@@]34O[C@]3([H])[C@]3([H])C(=O)[C@@](C4=C([H])C([H])([H])[C@@]12C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(C([H])([H])C(=O)OC([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H40O9/c1-8-16(2)28(36)40-26-23-24(35)31(6,19(29(26,3)4)13-21(33)37-7)18-9-11-30(5)20(32(18)27(23)41-32)14-22(34)39-25(30)17-10-12-38-15-17/h9-10,12,15-16,19-20,23,25-27H,8,11,13-14H2,1-7H3/t16-,19-,20-,23+,25-,26+,27+,30+,31+,32+/m0/s1

> <INCHI_KEY>
TVTLDMQYMFTWRY-RNDKEEQLSA-N

> <FORMULA>
C32H40O9

> <MOLECULAR_WEIGHT>
568.663

> <EXACT_MASS>
568.267232868

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
60.325819771410266

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,4S,5S,9R,10R,14S,15S,17R)-9-(furan-3-yl)-15-(2-methoxy-2-oxoethyl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.0^{2,4}.0^{4,13}.0^{5,10}]octadec-12-en-17-yl (2S)-2-methylbutanoate

> <ALOGPS_LOGP>
4.68

> <JCHEM_LOGP>
4.371472165333334

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.50022779248599

> <JCHEM_PKA_STRONGEST_BASIC>
-2.870924954840512

> <JCHEM_POLAR_SURFACE_AREA>
121.64

> <JCHEM_REFRACTIVITY>
145.0323

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4S,5S,9R,10R,14S,15S,17R)-9-(furan-3-yl)-15-(2-methoxy-2-oxoethyl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.0^{2,4}.0^{4,13}.0^{5,10}]octadec-12-en-17-yl (2S)-2-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 81 86  0  0  0  0  0  0  0  0999 V2000
    4.5834    2.9144    0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    2.3591   -0.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0683    0.9677   -0.8342 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0937    0.3701   -1.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7288    1.0335   -1.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4623    1.7835   -2.4692 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8632    0.1352   -0.9938 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5380    0.0751   -1.5709 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6607    1.2071   -1.0049 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7217    0.9903   -1.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1870    1.7126   -2.4366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4115   -0.2779   -1.0386 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9063   -0.2282   -1.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3563   -0.3500    0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332   -1.3220    1.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0608   -1.4659    2.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6239   -0.1939    3.4307 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7688    0.8519    3.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3310    0.3662    2.7755 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1936    1.5601    3.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2991    1.3016    5.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1625    1.8360    5.7353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6868    0.5679    5.6045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2388   -0.5580    4.8918 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3533   -1.1596    5.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3134   -0.4798    6.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1195   -1.4460    7.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7200   -2.6785    6.6625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6464   -2.5020    5.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5352    0.6463    1.2745 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5156    2.0459    0.9613 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6037    1.2814    0.4882 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5963   -1.4539   -1.7286 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8897   -1.5139   -3.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8495   -2.9216   -3.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1252   -3.9328   -3.1933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4922   -2.8863   -5.1361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4450   -4.1693   -5.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9787   -1.3900   -1.4172 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2982   -1.9921   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7988   -2.2952   -2.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9623    3.8778    1.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5690    3.0738    0.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5298    2.2345    1.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5185    2.3046    0.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5268    3.0650   -1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9814    0.3048    0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2309    1.0028   -2.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0656    0.2548   -1.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7706   -0.6171   -2.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6196    0.2522   -2.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0318    2.1752   -1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4729    0.4379   -0.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0698    0.1621   -2.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3689   -1.2204   -1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981   -2.0724    0.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4100   -2.3121    2.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0780   -1.7516    2.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5610    1.7107    4.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7145    0.4149    3.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9483    1.2383    2.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4393   -0.4173    2.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979    1.8203    3.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4344    2.4485    3.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4339   -1.3081    4.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3991    0.5866    6.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9696   -1.4222    7.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2082   -3.4119    5.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5647    1.4526    0.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9682   -2.3916   -1.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8934   -1.1650   -3.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1910   -0.8724   -3.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4332   -4.6393   -5.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2966   -4.8076   -5.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1446   -4.0272   -6.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7882   -2.9523    0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3715   -2.1846    0.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0269   -1.3479    0.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569   -3.3347   -2.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8639   -2.2971   -2.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7460   -1.9545   -3.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  1
 29 28  1  0
 28 27  1  0
 27 26  2  0
 26 25  1  0
 24 25  1  0
 12 14  1  0
 24 65  1  6
 17 19  1  0
 12 33  1  0
  9 32  1  0
  9  8  1  0
 32 30  1  0
 33 39  1  0
  8 39  1  0
 14 30  1  0
 10 11  2  0
 14 15  2  0
 30 19  1  0
  7  5  1  0
 16 15  1  0
  5  3  1  0
 17 24  1  0
  3  4  1  0
 19 20  1  0
  3  2  1  0
 20 21  1  0
  2  1  1  0
 21 23  1  0
  5  6  2  0
  8  7  1  0
 23 24  1  0
 33 34  1  0
 34 35  1  0
 21 22  2  0
 35 37  1  0
 37 38  1  0
 25 29  2  0
 35 36  2  0
 16 17  1  0
 39 40  1  1
 12 10  1  0
 39 41  1  0
 10  9  1  0
 30 31  1  1
 32 31  1  0
 12 13  1  1
 15 56  1  0
  9 52  1  6
 32 69  1  1
 13 53  1  0
 13 54  1  0
 13 55  1  0
 16 57  1  0
 16 58  1  0
 18 59  1  0
 18 60  1  0
 18 61  1  0
 19 62  1  6
 20 63  1  0
 20 64  1  0
 29 68  1  0
 27 67  1  0
 26 66  1  0
 33 70  1  1
  8 51  1  6
  3 47  1  1
  4 48  1  0
  4 49  1  0
  4 50  1  0
  2 45  1  0
  2 46  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
 34 71  1  0
 34 72  1  0
 38 73  1  0
 38 74  1  0
 38 75  1  0
 40 76  1  0
 40 77  1  0
 40 78  1  0
 41 79  1  0
 41 80  1  0
 41 81  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       4.583   2.914   0.729  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.500   2.359  -0.354  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.068   0.968  -0.834  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.094   0.370  -1.793  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.729   1.034  -1.542  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.462   1.784  -2.469  0.00  0.00           O+0
HETATM    7  O   UNK     0       2.863   0.135  -0.994  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.538   0.075  -1.571  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.661   1.207  -1.005  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.722   0.990  -1.557  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.187   1.713  -2.437  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.412  -0.278  -1.039  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.906  -0.228  -1.445  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.356  -0.350   0.514  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.033  -1.322   1.164  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.061  -1.466   2.658  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.624  -0.194   3.431  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.769   0.852   3.399  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.331   0.366   2.776  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.194   1.560   3.571  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.299   1.302   5.048  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.163   1.836   5.735  0.00  0.00           O+0
HETATM   23  O   UNK     0      -0.687   0.568   5.604  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.239  -0.558   4.892  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.353  -1.160   5.703  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.313  -0.480   6.510  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.120  -1.446   7.063  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.720  -2.679   6.662  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.646  -2.502   5.853  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.535   0.646   1.274  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.516   2.046   0.961  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.604   1.281   0.488  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.596  -1.454  -1.729  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.890  -1.514  -3.263  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.850  -2.922  -3.823  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.125  -3.933  -3.193  0.00  0.00           O+0
HETATM   37  O   UNK     0      -0.492  -2.886  -5.136  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.445  -4.169  -5.762  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.979  -1.390  -1.417  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.298  -1.992  -0.024  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.799  -2.295  -2.385  0.00  0.00           C+0
HETATM   42  H   UNK     0       4.962   3.878   1.085  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.569   3.074   0.351  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.530   2.235   1.585  0.00  0.00           H+0
HETATM   45  H   UNK     0       6.519   2.305   0.050  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.527   3.065  -1.193  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.981   0.305   0.036  0.00  0.00           H+0
HETATM   48  H   UNK     0       6.231   1.003  -2.677  0.00  0.00           H+0
HETATM   49  H   UNK     0       7.066   0.255  -1.303  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.771  -0.617  -2.142  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.620   0.252  -2.654  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.032   2.175  -1.362  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.473   0.438  -0.782  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.070   0.162  -2.455  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.369  -1.220  -1.400  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.598  -2.072   0.615  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.410  -2.312   2.913  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.078  -1.752   2.953  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.561   1.711   4.045  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.715   0.415   3.737  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.948   1.238   2.390  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.439  -0.417   2.839  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.198   1.820   3.217  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.434   2.449   3.442  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.434  -1.308   4.868  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.399   0.587   6.670  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.970  -1.422   7.730  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.208  -3.412   5.466  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.565   1.453   0.952  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.968  -2.392  -1.295  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.893  -1.165  -3.511  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.191  -0.872  -3.810  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.433  -4.639  -5.747  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.297  -4.808  -5.271  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.145  -4.027  -6.804  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.788  -2.952   0.115  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.372  -2.185   0.096  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.027  -1.348   0.805  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.457  -3.335  -2.340  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.864  -2.297  -2.122  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.746  -1.954  -3.423  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    3    1   45   46                                             
CONECT    3    5    4    2   47                                             
CONECT    4    3   48   49   50                                             
CONECT    5    7    3    6                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    9   39    7   51                                             
CONECT    9   32    8   10   52                                             
CONECT   10   11   12    9                                                  
CONECT   11   10                                                            
CONECT   12   14   33   10   13                                             
CONECT   13   12   53   54   55                                             
CONECT   14   12   30   15                                                  
CONECT   15   14   16   56                                                  
CONECT   16   15   17   57   58                                             
CONECT   17   18   19   24   16                                             
CONECT   18   17   59   60   61                                             
CONECT   19   17   30   20   62                                             
CONECT   20   19   21   63   64                                             
CONECT   21   20   23   22                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   25   65   17   23                                             
CONECT   25   26   24   29                                                  
CONECT   26   27   25   66                                                  
CONECT   27   28   26   67                                                  
CONECT   28   29   27                                                       
CONECT   29   28   25   68                                                  
CONECT   30   32   14   19   31                                             
CONECT   31   30   32                                                       
CONECT   32    9   30   31   69                                             
CONECT   33   12   39   34   70                                             
CONECT   34   33   35   71   72                                             
CONECT   35   34   37   36                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   73   74   75                                             
CONECT   39   33    8   40   41                                             
CONECT   40   39   76   77   78                                             
CONECT   41   39   79   80   81                                             
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    2                                                            
CONECT   46    2                                                            
CONECT   47    3                                                            
CONECT   48    4                                                            
CONECT   49    4                                                            
CONECT   50    4                                                            
CONECT   51    8                                                            
CONECT   52    9                                                            
CONECT   53   13                                                            
CONECT   54   13                                                            
CONECT   55   13                                                            
CONECT   56   15                                                            
CONECT   57   16                                                            
CONECT   58   16                                                            
CONECT   59   18                                                            
CONECT   60   18                                                            
CONECT   61   18                                                            
CONECT   62   19                                                            
CONECT   63   20                                                            
CONECT   64   20                                                            
CONECT   65   24                                                            
CONECT   66   26                                                            
CONECT   67   27                                                            
CONECT   68   29                                                            
CONECT   69   32                                                            
CONECT   70   33                                                            
CONECT   71   34                                                            
CONECT   72   34                                                            
CONECT   73   38                                                            
CONECT   74   38                                                            
CONECT   75   38                                                            
CONECT   76   40                                                            
CONECT   77   40                                                            
CONECT   78   40                                                            
CONECT   79   41                                                            
CONECT   80   41                                                            
CONECT   81   41                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  172    0
END

RDKit          3D

81 86  0  0  0  0  0  0  0  0999 V2000
    4.5834    2.9144    0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    2.3591   -0.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0683    0.9677   -0.8342 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0937    0.3701   -1.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7288    1.0335   -1.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4623    1.7835   -2.4692 O   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

C₃₂H₄₀O₉

Average Mass

568.6630 Da

Monoisotopic Mass

568.26723 Da

IUPAC Name

(1R,2R,4S,5S,9R,10R,14S,15S,17R)-9-(furan-3-yl)-15-(2-methoxy-2-oxoethyl)-10,14,16,16-tetramethyl-7,18-dioxo-3,8-dioxapentacyclo[12.3.1.0^{2,4}.0^{4,13}.0^{5,10}]octadec-12-en-17-yl (2S)-2-methylbutanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])C(=C([H])O1)[C@]1([H])OC(=O)C([H])([H])[C@]2([H])[C@@]34O[C@]3([H])[C@]3([H])C(=O)[C@@](C4=C([H])C([H])([H])[C@@]12C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(C([H])([H])C(=O)OC([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C32H40O9/c1-8-16(2)28(36)40-26-23-24(35)31(6,19(29(26,3)4)13-21(33)37-7)18-9-11-30(5)20(32(18)27(23)41-32)14-22(34)39-25(30)17-10-12-38-15-17/h9-10,12,15-16,19-20,23,25-27H,8,11,13-14H2,1-7H3/t16-,19-,20-,23+,25-,26+,27+,30+,31+,32+/m0/s1

InChI Key

TVTLDMQYMFTWRY-RNDKEEQLSA-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
Cipadessa baccifera	JEOL database	Ning, J., et al, J. Nat. Prod. 73, 1327 (2010)

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	4.68	ALOGPS
logP	4.37	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	14.5	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	121.64 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	145.03 m³·mol⁻¹	ChemAxon
Polarizability	60.33 Å³	ChemAxon
Number of Rings	6	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

Ning, J., et al. (2010). Ning, J., et al, J. Nat. Prod. 73, 1327 (2010). J. Nat. Prod..

Showing NP-Card for cipadesin O (NP0039663)

MOL for NP0039663 (cipadesin O)

3D MOL for NP0039663 (cipadesin O)

3D SDF for NP0039663 (cipadesin O)

3D-SDF for NP0039663 (cipadesin O)

PDB for NP0039663 (cipadesin O)

3D PDB for NP0039663 (cipadesin O)

SMILES for NP0039663 (cipadesin O)

INCHI for NP0039663 (cipadesin O)

Structure for NP0039663 (cipadesin O)

3D Structure for NP0039663 (cipadesin O)