NP-MRD: Showing NP-Card for {17-[(2e,4e,6e)-deca-2,4,6-trienoyloxy]-6,7-dihydroxy-4,18-dimethyl-5-oxo-14-phenyl-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-8-yl}methyl hexadecanoate (NP0154060)

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Record Information

Version

1.0

Created at

2022-09-02 10:49:13 UTC

Updated at

2022-09-02 10:49:13 UTC

NP-MRD ID

NP0154060

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{17-[(2e,4e,6e)-deca-2,4,6-trienoyloxy]-6,7-dihydroxy-4,18-dimethyl-5-oxo-14-phenyl-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-8-yl}methyl hexadecanoate

Description

Tanguticacine belongs to the class of organic compounds known as rhamnofolane and daphnane diterpenoids. These are diterpenoids with a structure based on one the rhamnofolane or daphnane skeleton. The rhamnofolane and daphnane skeletons are closely related, being formally derived from casbane by two cyclizations (6,10 and 5,14) followed by cleavage of the 1,15 (daphnane) or 2,15 (rhamnofolane) cyclopropane bonds. {17-[(2e,4e,6e)-deca-2,4,6-trienoyloxy]-6,7-dihydroxy-4,18-dimethyl-5-oxo-14-phenyl-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-8-yl}methyl hexadecanoate is found in Daphne tangutica. Based on a literature review very few articles have been published on Tanguticacine.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022212492D          

 64 70  0  0  0  0            999 V2000
   -6.0959    3.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4399    2.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1154    2.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4644    2.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1942    3.1317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4203    2.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2250    3.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7414    4.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5461    5.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7883    5.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1797    4.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4211    3.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0382    1.9914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5853    1.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9190    1.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1097    1.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2856    2.0107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7305    2.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8186    2.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0276    2.4962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7666    2.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8720    3.7278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4240    2.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9205    3.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836    2.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3147    3.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9950    2.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176    2.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4179    2.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1483    2.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8576    2.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5979    2.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3281    2.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0884    2.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8112    2.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5809    2.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2495    2.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1517    3.9177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8656    3.6654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9812    4.2179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1331    4.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4416    5.1237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9580    4.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4415    5.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2003    3.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5252    3.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5489    2.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7198    2.6798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1758    1.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0837    0.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8875    1.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7734    1.4544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8111    0.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5427    0.1952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1150    0.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4543   -1.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4897   -1.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7936   -2.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8290   -3.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1329   -3.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1683   -4.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4722   -4.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 18 38  1  0  0  0  0
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 40 47  1  0  0  0  0
 47 48  1  0  0  0  0
 15 48  1  0  0  0  0
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  6 49  1  0  0  0  0
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 50 51  1  0  0  0  0
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  4 52  1  0  0  0  0
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 60 61  2  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
M  END

     RDKit          3D

136142  0  0  0  0  0  0  0  0999 V2000
   -6.2799   -2.2073   -3.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6330   -1.4667   -2.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4622   -0.0132   -3.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0507   -2.0198   -1.6751 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1367   -3.4321   -1.6815 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4245   -6.1764   -0.8751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2511   -7.5245   -1.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3031   -7.8558   -2.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5375   -6.9113   -2.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0404   -2.9815   -1.9388 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309022212492D          

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M  END
> <DATABASE_ID>
NP0154060

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OCC12OC1C1C3OC4(OC3(C(OC(=O)\C=C\C=C\C=C\CCC)C(C)C1(O4)C1C=C(C)C(=O)C1(O)C2O)C(C)=C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C53H72O11/c1-7-9-11-13-15-16-17-18-19-20-22-23-28-32-41(54)59-35-49-46(61-49)43-47-51(36(3)4)45(60-42(55)33-29-24-21-14-12-10-8-2)38(6)52(43,40-34-37(5)44(56)50(40,58)48(49)57)64-53(62-47,63-51)39-30-26-25-27-31-39/h12,14,21,24-27,29-31,33-34,38,40,43,45-48,57-58H,3,7-11,13,15-20,22-23,28,32,35H2,1-2,4-6H3/b14-12+,24-21+,33-29+

> <INCHI_KEY>
KLOAEGHOHZCGEE-AWPNLYFDSA-N

> <FORMULA>
C53H72O11

> <MOLECULAR_WEIGHT>
885.148

> <EXACT_MASS>
884.507463138

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
103.84390277800999

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{17-[(2E,4E,6E)-deca-2,4,6-trienoyloxy]-6,7-dihydroxy-4,18-dimethyl-5-oxo-14-phenyl-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0^{1,11}.0^{2,6}.0^{8,10}.0^{12,16}]nonadec-3-en-8-yl}methyl hexadecanoate

> <ALOGPS_LOGP>
7.21

> <JCHEM_LOGP>
11.984073680666668

> <ALOGPS_LOGS>
-6.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.385537502490717

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.6473403757258

> <JCHEM_PKA_STRONGEST_BASIC>
-3.864267046224744

> <JCHEM_POLAR_SURFACE_AREA>
150.35

> <JCHEM_REFRACTIVITY>
246.72390000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{17-[(2E,4E,6E)-deca-2,4,6-trienoyloxy]-6,7-dihydroxy-4,18-dimethyl-5-oxo-14-phenyl-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0^{1,11}.0^{2,6}.0^{8,10}.0^{12,16}]nonadec-3-en-8-yl}methyl hexadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0     -11.379   5.967   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.154   4.951   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.415   3.979   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.334   4.346   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -7.829   5.846   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -6.385   5.263   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.020   6.936   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.984   7.862   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.619   9.535   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.205  10.081   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.069   8.754   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.519   7.282   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -7.538   3.717   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -6.693   2.822   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.449   3.383   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.938   3.683   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.400   3.753   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.230   5.050   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.528   5.053   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.052   4.660   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.431   5.431   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.628   6.959   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.658   4.495   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.585   5.847   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.823   4.839   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.188   5.636   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.457   4.694   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.806   5.518   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.113   4.626   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.477   5.431   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.801   4.562   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.183   5.340   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.546   4.526   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.965   5.249   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.314   4.410   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      19.751   5.053   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      20.999   4.151   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.858   6.456   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.150   7.313   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -5.349   6.842   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -3.698   7.873   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -5.848   8.299   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -4.558   9.564   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -7.388   8.274   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -8.291   9.816   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -7.841   6.802   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -6.580   5.917   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -6.625   4.378   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -5.077   5.002   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -7.795   2.559   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -7.623   0.939   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -9.123   3.210   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0     -10.777   2.715   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0     -10.847   1.077   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0     -12.213   0.364   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -9.548   0.250   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -9.614  -1.289   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -8.315  -2.115   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -8.381  -3.654   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -7.081  -4.480   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -7.147  -6.019   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -5.848  -6.845   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -5.914  -8.384   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -4.615  -9.210   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   14   52                                             
CONECT    5    4    6                                                       
CONECT    6    5    7   13   49                                             
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13    6   14                                                       
CONECT   14   13    4   15                                                  
CONECT   15   14   16   48                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   18                                                       
CONECT   18   17   16   19   38                                             
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   18   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42   47                                             
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   40   48                                                  
CONECT   48   47   15   49   50                                             
CONECT   49   48    6                                                       
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50    4   53                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  140    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₃H₇₂O₁₁

Average Mass

885.1480 Da

Monoisotopic Mass

884.50746 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)OCC12OC1C1C3OC4(OC3(C(OC(=O)\C=C\C=C\C=C\CCC)C(C)C1(O4)C1C=C(C)C(=O)C1(O)C2O)C(C)=C)C1=CC=CC=C1

InChI Identifier

InChI=1S/C53H72O11/c1-7-9-11-13-15-16-17-18-19-20-22-23-28-32-41(54)59-35-49-46(61-49)43-47-51(36(3)4)45(60-42(55)33-29-24-21-14-12-10-8-2)38(6)52(43,40-34-37(5)44(56)50(40,58)48(49)57)64-53(62-47,63-51)39-30-26-25-27-31-39/h12,14,21,24-27,29-31,33-34,38,40,43,45-48,57-58H,3,7-11,13,15-20,22-23,28,32,35H2,1-2,4-6H3/b14-12+,24-21+,33-29+

InChI Key

KLOAEGHOHZCGEE-AWPNLYFDSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Daphne tangutica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as rhamnofolane and daphnane diterpenoids. These are diterpenoids with a structure based on one the rhamnofolane or daphnane skeleton. The rhamnofolane and daphnane skeletons are closely related, being formally derived from casbane by two cyclizations (6,10 and 5,14) followed by cleavage of the 1,15 (daphnane) or 2,15 (rhamnofolane) cyclopropane bonds.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Rhamnofolane and daphnane diterpenoids

Alternative Parents

Substituents

Daphnane diterpenoid
Glycidol ester
Dioxepane
1,3-dioxepane
Carboxylic acid orthoester
Fatty acid ester
Ortho ester
Dicarboxylic acid or derivatives
Meta-dioxane
Fatty acyl
Monocyclic benzene moiety
Benzenoid
Meta-dioxolane
Cyclic alcohol
Tertiary alcohol
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Ketone
1,2-diol
Orthocarboxylic acid derivative
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Ether
Oxirane
Dialkyl ether
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	7.21	ALOGPS
logS	-6.9	ALOGPS

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4520729

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5369764

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {17-[(2e,4e,6e)-deca-2,4,6-trienoyloxy]-6,7-dihydroxy-4,18-dimethyl-5-oxo-14-phenyl-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-8-yl}methyl hexadecanoate (NP0154060)

MOL for NP0154060 ({17-[(2e,4e,6e)-deca-2,4,6-trienoyloxy]-6,7-dihydroxy-4,18-dimethyl-5-oxo-14-phenyl-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-8-yl}methyl hexadecanoate)

3D MOL for NP0154060 ({17-[(2e,4e,6e)-deca-2,4,6-trienoyloxy]-6,7-dihydroxy-4,18-dimethyl-5-oxo-14-phenyl-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-8-yl}methyl hexadecanoate)

3D SDF for NP0154060 ({17-[(2e,4e,6e)-deca-2,4,6-trienoyloxy]-6,7-dihydroxy-4,18-dimethyl-5-oxo-14-phenyl-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-8-yl}methyl hexadecanoate)

3D-SDF for NP0154060 ({17-[(2e,4e,6e)-deca-2,4,6-trienoyloxy]-6,7-dihydroxy-4,18-dimethyl-5-oxo-14-phenyl-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-8-yl}methyl hexadecanoate)

PDB for NP0154060 ({17-[(2e,4e,6e)-deca-2,4,6-trienoyloxy]-6,7-dihydroxy-4,18-dimethyl-5-oxo-14-phenyl-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-8-yl}methyl hexadecanoate)

3D PDB for NP0154060 ({17-[(2e,4e,6e)-deca-2,4,6-trienoyloxy]-6,7-dihydroxy-4,18-dimethyl-5-oxo-14-phenyl-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-8-yl}methyl hexadecanoate)

SMILES for NP0154060 ({17-[(2e,4e,6e)-deca-2,4,6-trienoyloxy]-6,7-dihydroxy-4,18-dimethyl-5-oxo-14-phenyl-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-8-yl}methyl hexadecanoate)

INCHI for NP0154060 ({17-[(2e,4e,6e)-deca-2,4,6-trienoyloxy]-6,7-dihydroxy-4,18-dimethyl-5-oxo-14-phenyl-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-8-yl}methyl hexadecanoate)

Structure for NP0154060 ({17-[(2e,4e,6e)-deca-2,4,6-trienoyloxy]-6,7-dihydroxy-4,18-dimethyl-5-oxo-14-phenyl-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-8-yl}methyl hexadecanoate)

3D Structure for NP0154060 ({17-[(2e,4e,6e)-deca-2,4,6-trienoyloxy]-6,7-dihydroxy-4,18-dimethyl-5-oxo-14-phenyl-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0¹,¹¹.0²,⁶.0⁸,¹⁰.0¹²,¹⁶]nonadec-3-en-8-yl}methyl hexadecanoate)