NP-MRD: Showing NP-Card for 2-{16-hydroxy-3,5,7,17-tetramethoxy-8,14-dimethyl-11-oxo-10,23-dioxaspiro[bicyclo[17.3.1]tricosane-4,2'-oxirane]-12,14,20-trien-9-yl}-9-methoxy-4,8,10-trimethyl-12-(n-methylformamido)-7-oxododec-11-en-3-yl acetate (NP0182079)

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Record Information

Version

2.0

Created at

2022-09-03 20:42:11 UTC

Updated at

2022-09-03 20:42:11 UTC

NP-MRD ID

NP0182079

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{16-hydroxy-3,5,7,17-tetramethoxy-8,14-dimethyl-11-oxo-10,23-dioxaspiro[bicyclo[17.3.1]tricosane-4,2'-oxirane]-12,14,20-trien-9-yl}-9-methoxy-4,8,10-trimethyl-12-(n-methylformamido)-7-oxododec-11-en-3-yl acetate

Description

2-{16-Hydroxy-3,5,7,17-tetramethoxy-8,14-dimethyl-11-oxo-10,23-dioxaspiro[bicyclo[17.3.1]Tricosane-4,2'-oxirane]-12,14,20-trien-9-yl}-9-methoxy-4,8,10-trimethyl-12-(N-methylformamido)-7-oxododec-11-en-3-yl acetate belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. 2-{16-hydroxy-3,5,7,17-tetramethoxy-8,14-dimethyl-11-oxo-10,23-dioxaspiro[bicyclo[17.3.1]tricosane-4,2'-oxirane]-12,14,20-trien-9-yl}-9-methoxy-4,8,10-trimethyl-12-(n-methylformamido)-7-oxododec-11-en-3-yl acetate is found in Philinopsis speciosa. 2-{16-Hydroxy-3,5,7,17-tetramethoxy-8,14-dimethyl-11-oxo-10,23-dioxaspiro[bicyclo[17.3.1]Tricosane-4,2'-oxirane]-12,14,20-trien-9-yl}-9-methoxy-4,8,10-trimethyl-12-(N-methylformamido)-7-oxododec-11-en-3-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171507412D          

 63 65  0  0  0  0            999 V2000
    3.9687   -7.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3742   -6.9883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9779   -5.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -4.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1852   -5.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5908   -5.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7981   -5.5011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6000   -6.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2037   -4.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5890   -5.1578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3650   -5.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5631   -5.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9595   -6.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7613   -7.3316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7521   -6.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3466   -6.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1392   -6.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3374   -5.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1300   -5.6155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5079   -7.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7429  -11.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3374   -8.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5202   -8.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7613  -10.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5079  -10.8782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3005  -10.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8950   -8.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  4  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 22 24  1  0  0  0  0
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 25 26  1  0  0  0  0
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 29 30  2  0  0  0  0
 31 29  1  4  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  4  0  0  0
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 59 60  1  0  0  0  0
 37 61  1  0  0  0  0
 61 62  1  0  0  0  0
 33 63  1  0  0  0  0
M  END

     RDKit          3D

140142  0  0  0  0  0  0  0  0999 V2000
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    8.3807   -1.8679    0.6582 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.0138    2.9980    0.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004171507412D          

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M  END
> <DATABASE_ID>
NP0182079

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(C(C)C=CN(C)C=O)C(C)C(=O)CCC(C)C(OC(C)=O)C(C)C1OC(=O)C=CC(C)=CC(O)C(CC2OC(CC=C2)CC(OC)C2(CO2)C(CC(OC)C1C)OC)OC

> <INCHI_IDENTIFIER>
InChI=1S/C48H77NO14/c1-29-17-20-44(54)63-47(34(6)46(61-35(7)51)30(2)18-19-38(52)32(4)45(59-13)31(3)21-22-49(8)28-50)33(5)40(55-9)26-43(58-12)48(27-60-48)42(57-11)25-37-16-14-15-36(62-37)24-41(56-10)39(53)23-29/h14-15,17,20-23,28,30-34,36-37,39-43,45-47,53H,16,18-19,24-27H2,1-13H3

> <INCHI_KEY>
XRFUHBYDYDAOID-UHFFFAOYSA-N

> <FORMULA>
C48H77NO14

> <MOLECULAR_WEIGHT>
892.137

> <EXACT_MASS>
891.534406163

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
140

> <JCHEM_AVERAGE_POLARIZABILITY>
97.50683908327832

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{16-hydroxy-3,5,7,17-tetramethoxy-8,14-dimethyl-11-oxo-10,23-dioxaspiro[bicyclo[17.3.1]tricosane-4,2'-oxirane]-12,14,20-trien-9-yl}-9-methoxy-4,8,10-trimethyl-12-(N-methylformamido)-7-oxododec-11-en-3-yl acetate

> <ALOGPS_LOGP>
4.36

> <JCHEM_LOGP>
4.298556328333335

> <ALOGPS_LOGS>
-5.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.926351436833034

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.801049033355326

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3232197292838395

> <JCHEM_POLAR_SURFACE_AREA>
178.11999999999998

> <JCHEM_REFRACTIVITY>
240.16679999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{16-hydroxy-3,5,7,17-tetramethoxy-8,14-dimethyl-11-oxo-10,23-dioxaspiro[bicyclo[17.3.1]tricosane-4,2'-oxirane]-12,14,20-trien-9-yl}-9-methoxy-4,8,10-trimethyl-12-(N-methylformamido)-7-oxododec-11-en-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       7.408 -14.113   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.298 -13.045   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.559 -10.482   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.929  -8.987   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.079 -10.909   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.969  -9.842   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       1.490 -10.269   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       1.120 -11.764   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.380  -9.201   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.099  -9.628   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       8.148 -11.123   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.518  -9.628   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.258 -12.191   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.888 -13.686   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      10.737 -11.764   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.847 -12.831   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.327 -12.404   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.696 -10.909   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.436 -13.472   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      15.916 -13.045   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      16.286 -11.550   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      15.176 -10.482   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      17.765 -11.123   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.066 -14.967   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.587 -15.394   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.176 -16.035   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      15.546 -14.540   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      17.025 -14.113   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      17.395 -12.618   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      18.135 -15.181   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      19.615 -14.753   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      20.724 -15.821   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      20.355 -17.316   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.875 -17.743   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      17.765 -16.675   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      18.505 -19.238   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.025 -19.665   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.656 -21.160   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      15.176 -21.587   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      14.806 -23.082   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      15.916 -24.150   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      17.395 -23.723   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      17.765 -22.228   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      13.327 -23.509   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.217 -22.442   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      10.737 -22.869   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      10.367 -24.364   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      12.587 -20.947   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      13.655 -19.837   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      14.082 -21.317   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      11.477 -19.879   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      11.847 -18.384   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      13.327 -17.957   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      12.217 -16.889   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      10.737 -17.316   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      13.696 -16.462   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      12.171 -16.250   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       9.997 -20.306   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       8.888 -19.238   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      19.615 -20.306   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      21.094 -19.879   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      22.204 -15.394   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   12                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10                                                            
CONECT   12    3   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   20   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   57                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   63                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   61                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   45                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   39                                                       
CONECT   45   41   46                                                       
CONECT   46   45   47   49                                                  
CONECT   47   46   48                                                       
CONECT   48   47                                                            
CONECT   49   46   50   51   52                                             
CONECT   50   49   51                                                       
CONECT   51   50   49                                                       
CONECT   52   49   53   59                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   57                                                  
CONECT   55   54   56                                                       
CONECT   56   55                                                            
CONECT   57   54   27   58                                                  
CONECT   58   57                                                            
CONECT   59   52   60                                                       
CONECT   60   59                                                            
CONECT   61   37   62                                                       
CONECT   62   61                                                            
CONECT   63   33                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  130    0
END

View in JSmol

Synonyms

Value	Source
2-{16-hydroxy-3,5,7,17-tetramethoxy-8,14-dimethyl-11-oxo-10,23-dioxaspiro[bicyclo[17.3.1]tricosane-4,2'-oxirane]-12,14,20-trien-9-yl}-9-methoxy-4,8,10-trimethyl-12-(N-methylformamido)-7-oxododec-11-en-3-yl acetic acid	Generator

Chemical Formula

C₄₈H₇₇NO₁₄

Average Mass

892.1370 Da

Monoisotopic Mass

891.53441 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(C(C)C=CN(C)C=O)C(C)C(=O)CCC(C)C(OC(C)=O)C(C)C1OC(=O)C=CC(C)=CC(O)C(CC2OC(CC=C2)CC(OC)C2(CO2)C(CC(OC)C1C)OC)OC

InChI Identifier

InChI=1S/C48H77NO14/c1-29-17-20-44(54)63-47(34(6)46(61-35(7)51)30(2)18-19-38(52)32(4)45(59-13)31(3)21-22-49(8)28-50)33(5)40(55-9)26-43(58-12)48(27-60-48)42(57-11)25-37-16-14-15-36(62-37)24-41(56-10)39(53)23-29/h14-15,17,20-23,28,30-34,36-37,39-43,45-47,53H,16,18-19,24-27H2,1-13H3

InChI Key

XRFUHBYDYDAOID-UHFFFAOYSA-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
Philinopsis speciosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Diterpene lactone
Diterpenoid
Macrolide
Dicarboxylic acid or derivatives
Pyran
Tertiary carboxylic acid amide
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxamide group
Carboxylic acid ester
Ketone
Lactone
Secondary alcohol
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Organonitrogen compound
Organopnictogen compound
Organic oxide
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.36	ALOGPS
logP	4.3	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	13.8	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	178.12 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	240.17 m³·mol⁻¹	ChemAxon
Polarizability	97.51 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85203360

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-{16-hydroxy-3,5,7,17-tetramethoxy-8,14-dimethyl-11-oxo-10,23-dioxaspiro[bicyclo[17.3.1]tricosane-4,2'-oxirane]-12,14,20-trien-9-yl}-9-methoxy-4,8,10-trimethyl-12-(n-methylformamido)-7-oxododec-11-en-3-yl acetate (NP0182079)

MOL for NP0182079 (2-{16-hydroxy-3,5,7,17-tetramethoxy-8,14-dimethyl-11-oxo-10,23-dioxaspiro[bicyclo[17.3.1]tricosane-4,2'-oxirane]-12,14,20-trien-9-yl}-9-methoxy-4,8,10-trimethyl-12-(n-methylformamido)-7-oxododec-11-en-3-yl acetate)

3D MOL for NP0182079 (2-{16-hydroxy-3,5,7,17-tetramethoxy-8,14-dimethyl-11-oxo-10,23-dioxaspiro[bicyclo[17.3.1]tricosane-4,2'-oxirane]-12,14,20-trien-9-yl}-9-methoxy-4,8,10-trimethyl-12-(n-methylformamido)-7-oxododec-11-en-3-yl acetate)

3D SDF for NP0182079 (2-{16-hydroxy-3,5,7,17-tetramethoxy-8,14-dimethyl-11-oxo-10,23-dioxaspiro[bicyclo[17.3.1]tricosane-4,2'-oxirane]-12,14,20-trien-9-yl}-9-methoxy-4,8,10-trimethyl-12-(n-methylformamido)-7-oxododec-11-en-3-yl acetate)

3D-SDF for NP0182079 (2-{16-hydroxy-3,5,7,17-tetramethoxy-8,14-dimethyl-11-oxo-10,23-dioxaspiro[bicyclo[17.3.1]tricosane-4,2'-oxirane]-12,14,20-trien-9-yl}-9-methoxy-4,8,10-trimethyl-12-(n-methylformamido)-7-oxododec-11-en-3-yl acetate)

PDB for NP0182079 (2-{16-hydroxy-3,5,7,17-tetramethoxy-8,14-dimethyl-11-oxo-10,23-dioxaspiro[bicyclo[17.3.1]tricosane-4,2'-oxirane]-12,14,20-trien-9-yl}-9-methoxy-4,8,10-trimethyl-12-(n-methylformamido)-7-oxododec-11-en-3-yl acetate)

3D PDB for NP0182079 (2-{16-hydroxy-3,5,7,17-tetramethoxy-8,14-dimethyl-11-oxo-10,23-dioxaspiro[bicyclo[17.3.1]tricosane-4,2'-oxirane]-12,14,20-trien-9-yl}-9-methoxy-4,8,10-trimethyl-12-(n-methylformamido)-7-oxododec-11-en-3-yl acetate)

SMILES for NP0182079 (2-{16-hydroxy-3,5,7,17-tetramethoxy-8,14-dimethyl-11-oxo-10,23-dioxaspiro[bicyclo[17.3.1]tricosane-4,2'-oxirane]-12,14,20-trien-9-yl}-9-methoxy-4,8,10-trimethyl-12-(n-methylformamido)-7-oxododec-11-en-3-yl acetate)

INCHI for NP0182079 (2-{16-hydroxy-3,5,7,17-tetramethoxy-8,14-dimethyl-11-oxo-10,23-dioxaspiro[bicyclo[17.3.1]tricosane-4,2'-oxirane]-12,14,20-trien-9-yl}-9-methoxy-4,8,10-trimethyl-12-(n-methylformamido)-7-oxododec-11-en-3-yl acetate)

Structure for NP0182079 (2-{16-hydroxy-3,5,7,17-tetramethoxy-8,14-dimethyl-11-oxo-10,23-dioxaspiro[bicyclo[17.3.1]tricosane-4,2'-oxirane]-12,14,20-trien-9-yl}-9-methoxy-4,8,10-trimethyl-12-(n-methylformamido)-7-oxododec-11-en-3-yl acetate)

3D Structure for NP0182079 (2-{16-hydroxy-3,5,7,17-tetramethoxy-8,14-dimethyl-11-oxo-10,23-dioxaspiro[bicyclo[17.3.1]tricosane-4,2'-oxirane]-12,14,20-trien-9-yl}-9-methoxy-4,8,10-trimethyl-12-(n-methylformamido)-7-oxododec-11-en-3-yl acetate)