NP-MRD: Showing NP-Card for (1s,12r,13r,14r)-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.0¹,¹⁶.0⁴,²¹.0⁵,⁹]henicosa-4(21),5(9),10,16,18-pentaen-12-yl (2s)-2-methylbutanoate (NP0231764)

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Record Information

Version

2.0

Created at

2022-09-06 12:45:46 UTC

Updated at

2022-09-06 12:45:46 UTC

NP-MRD ID

NP0231764

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,12r,13r,14r)-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.0¹,¹⁶.0⁴,²¹.0⁵,⁹]henicosa-4(21),5(9),10,16,18-pentaen-12-yl (2s)-2-methylbutanoate

Description

Kadsulignan J is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309272006302D          

 35 39  0  0  0  0            999 V2000
   -1.7297   -1.4088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5935   -2.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7776   -2.3443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8214    2.0247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6647    3.2014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3997    1.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0864    3.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6797    0.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0789    0.0723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4008    1.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9892    0.8301    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9964    0.0051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4181   -0.5832    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5931   -0.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3829   -1.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4402    2.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7486    1.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7613   -0.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5593   -1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8816   -2.2026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0558   -0.7843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3850   -2.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7004   -2.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0227   -3.0626    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
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 14  2  0  0  0  0
 15 16  2  0  0  0  0
 17  1  1  0  0  0  0
 18  3  1  0  0  0  0
  8  9  1  0  0  0  0
  9 16  1  0  0  0  0
 21 20  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 20 22  2  0  0  0  0
 21 25  1  0  0  0  0
 23  5  1  0  0  0  0
 24  4  1  0  0  0  0
 10 20  1  0  0  0  0
 21 15  1  0  0  0  0
 21  8  1  6  0  0  0
 25 26  2  0  0  0  0
 11 27  1  1  0  0  0
 12 28  1  1  0  0  0
 13 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  1  6  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END

     RDKit          3D

 67 71  0  0  0  0  0  0  0  0999 V2000
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    4.5770    1.7858   -1.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0988    1.4996   -1.2509 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.7034   -1.6191    3.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6260   -1.2623    4.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3762   -0.9062    3.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8946   -0.8769    1.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0273   -0.3875    0.9717 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2000   -1.0493    1.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7481   -0.5253    3.0681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2736    1.0466    1.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9984    1.7462    2.0299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8508    1.7309   -0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3149    3.0481   -0.0397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5247    4.0349   -0.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9380    1.1135   -1.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4659    1.7733   -2.4032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7208    1.3692   -2.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4740   -0.2643   -1.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2318   -2.1660   -1.4909 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0478   -0.9479   -2.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7911   -2.5125   -0.4991 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0156   -3.0583   -1.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1273   -2.2455    6.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2219   -1.9274    5.2171 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1018    2.9328   -3.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8412    3.5276   -1.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1127    3.8289   -1.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9032    1.8770   -0.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1782    0.9526   -1.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0248    3.0730    0.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1882    3.4268   -1.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599    2.2699   -0.0372 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2460   -1.8921    2.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1429   -0.6296    1.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0448   -2.1247    1.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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  8 31  1  0
 31 32  1  0
 31 29  1  0
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M  END


  Mrv1652309272006302D          

 35 39  0  0  0  0            999 V2000
   -1.7297   -1.4088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 17  1  1  0  0  0  0
 18  3  1  0  0  0  0
  8  9  1  0  0  0  0
  9 16  1  0  0  0  0
 21 20  1  0  0  0  0
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 23  5  1  0  0  0  0
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 21 15  1  0  0  0  0
 21  8  1  6  0  0  0
 25 26  2  0  0  0  0
 11 27  1  1  0  0  0
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 13 29  1  1  0  0  0
 29 30  1  0  0  0  0
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 30 32  2  0  0  0  0
 31 33  1  6  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0231764

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)C(=O)O[C@@H]1[C@H](C)[C@H](C)CC2=CC(OC)=C(OC)C(=O)[C@@]22COC3=C2C1=CC1=C3OCO1

> <INCHI_IDENTIFIER>
InChI=1S/C27H32O8/c1-7-13(2)26(29)35-21-15(4)14(3)8-16-9-18(30-5)23(31-6)25(28)27(16)11-32-24-20(27)17(21)10-19-22(24)34-12-33-19/h9-10,13-15,21H,7-8,11-12H2,1-6H3/t13-,14+,15+,21+,27-/m0/s1

> <INCHI_KEY>
JHTGXHCLRHKLER-ZPNZURAVSA-N

> <FORMULA>
C27H32O8

> <MOLECULAR_WEIGHT>
484.545

> <EXACT_MASS>
484.20971799

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
50.72075837679276

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,12R,13R,14R)-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.0^{1,16}.0^{4,21}.0^{5,9}]henicosa-4(21),5(9),10,16,18-pentaen-12-yl (2S)-2-methylbutanoate

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
3.829010107666667

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.292203460656349

> <JCHEM_POLAR_SURFACE_AREA>
89.52000000000001

> <JCHEM_REFRACTIVITY>
128.946

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.84e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,12R,13R,14R)-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.0^{1,16}.0^{4,21}.0^{5,9}]henicosa-4(21),5(9),10,16,18-pentaen-12-yl (2S)-2-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  O   UNK     0      -3.229  -2.630   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.975  -4.149   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.452  -4.376   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -3.400   3.779   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -1.241   5.976   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -4.479   2.681   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.161   7.074   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.269   1.221   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.014   0.135   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.615   2.629   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.713   1.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.727   0.010   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.647  -1.089   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.107  -1.102   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.002  -0.001   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.472  -0.422   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.865  -1.911   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.771  -2.996   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.715  -2.591   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.073   2.596   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.015   1.507   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.682   4.113   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.822   4.515   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.923   3.414   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.520   1.910   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.609   0.821   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.131   2.151   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.154  -0.567   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.249  -2.506   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.777  -2.694   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.379  -4.112   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.704  -1.464   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.452  -5.341   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.907  -4.299   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.509  -5.717   0.000  0.00  0.00           C+0
CONECT    1    2   17                                                       
CONECT    2    1    3                                                       
CONECT    3    2   18                                                       
CONECT    4    6   24                                                       
CONECT    5    7   23                                                       
CONECT    6    4                                                            
CONECT    7    5                                                            
CONECT    8    9   21                                                       
CONECT    9    8   16                                                       
CONECT   10   11   20                                                       
CONECT   11   10   12   27                                                  
CONECT   12   11   13   28                                                  
CONECT   13   12   14   29                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16   21                                                  
CONECT   16   17   15    9                                                  
CONECT   17   16   18    1                                                  
CONECT   18   17   19    3                                                  
CONECT   19   18   14                                                       
CONECT   20   21   22   10                                                  
CONECT   21   20   25   15    8                                             
CONECT   22   23   20                                                       
CONECT   23   22   24    5                                                  
CONECT   24   23   25    4                                                  
CONECT   25   24   21   26                                                  
CONECT   26   25                                                            
CONECT   27   11                                                            
CONECT   28   12                                                            
CONECT   29   13   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30   33   34                                                  
CONECT   32   30                                                            
CONECT   33   31                                                            
CONECT   34   31   35                                                       
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

View in JSmol

Synonyms

Value	Source
Schiarisanrin A	PhytoBank
Kadsulignan J	PhytoBank

Chemical Formula

C₂₇H₃₂O₈

Average Mass

484.5450 Da

Monoisotopic Mass

484.20972 Da

IUPAC Name

(1S,12R,13R,14R)-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.0^{1,16}.0^{4,21}.0^{5,9}]henicosa-4(21),5(9),10,16,18-pentaen-12-yl (2S)-2-methylbutanoate

Traditional Name

(1S,12R,13R,14R)-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.0^{1,16}.0^{4,21}.0^{5,9}]henicosa-4(21),5(9),10,16,18-pentaen-12-yl (2S)-2-methylbutanoate

CAS Registry Number

Not Available

SMILES

CC[C@H](C)C(=O)O[C@@H]1[C@H](C)[C@H](C)CC2=CC(OC)=C(OC)C(=O)[C@@]22COC3=C2C1=CC1=C3OCO1

InChI Identifier

InChI=1S/C27H32O8/c1-7-13(2)26(29)35-21-15(4)14(3)8-16-9-18(30-5)23(31-6)25(28)27(16)11-32-24-20(27)17(21)10-19-22(24)34-12-33-19/h9-10,13-15,21H,7-8,11-12H2,1-6H3/t13-,14+,15+,21+,27-/m0/s1

InChI Key

JHTGXHCLRHKLER-ZPNZURAVSA-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

Not Available

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	3.51	ALOGPS
logP	3.83	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	89.52 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	128.95 m³·mol⁻¹	ChemAxon
Polarizability	50.72 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

145709656

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,12r,13r,14r)-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.0¹,¹⁶.0⁴,²¹.0⁵,⁹]henicosa-4(21),5(9),10,16,18-pentaen-12-yl (2s)-2-methylbutanoate (NP0231764)

MOL for NP0231764 ((1s,12r,13r,14r)-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.0¹,¹⁶.0⁴,²¹.0⁵,⁹]henicosa-4(21),5(9),10,16,18-pentaen-12-yl (2s)-2-methylbutanoate)

3D MOL for NP0231764 ((1s,12r,13r,14r)-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.0¹,¹⁶.0⁴,²¹.0⁵,⁹]henicosa-4(21),5(9),10,16,18-pentaen-12-yl (2s)-2-methylbutanoate)

3D SDF for NP0231764 ((1s,12r,13r,14r)-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.0¹,¹⁶.0⁴,²¹.0⁵,⁹]henicosa-4(21),5(9),10,16,18-pentaen-12-yl (2s)-2-methylbutanoate)

3D-SDF for NP0231764 ((1s,12r,13r,14r)-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.0¹,¹⁶.0⁴,²¹.0⁵,⁹]henicosa-4(21),5(9),10,16,18-pentaen-12-yl (2s)-2-methylbutanoate)

PDB for NP0231764 ((1s,12r,13r,14r)-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.0¹,¹⁶.0⁴,²¹.0⁵,⁹]henicosa-4(21),5(9),10,16,18-pentaen-12-yl (2s)-2-methylbutanoate)

3D PDB for NP0231764 ((1s,12r,13r,14r)-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.0¹,¹⁶.0⁴,²¹.0⁵,⁹]henicosa-4(21),5(9),10,16,18-pentaen-12-yl (2s)-2-methylbutanoate)

SMILES for NP0231764 ((1s,12r,13r,14r)-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.0¹,¹⁶.0⁴,²¹.0⁵,⁹]henicosa-4(21),5(9),10,16,18-pentaen-12-yl (2s)-2-methylbutanoate)

INCHI for NP0231764 ((1s,12r,13r,14r)-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.0¹,¹⁶.0⁴,²¹.0⁵,⁹]henicosa-4(21),5(9),10,16,18-pentaen-12-yl (2s)-2-methylbutanoate)

Structure for NP0231764 ((1s,12r,13r,14r)-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.0¹,¹⁶.0⁴,²¹.0⁵,⁹]henicosa-4(21),5(9),10,16,18-pentaen-12-yl (2s)-2-methylbutanoate)

3D Structure for NP0231764 ((1s,12r,13r,14r)-18,19-dimethoxy-13,14-dimethyl-20-oxo-3,6,8-trioxapentacyclo[9.9.1.0¹,¹⁶.0⁴,²¹.0⁵,⁹]henicosa-4(21),5(9),10,16,18-pentaen-12-yl (2s)-2-methylbutanoate)