NP-MRD: Showing NP-Card for 18-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-19-ethenyl-6-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8,15-pentaen-14-one (NP0167856)

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Record Information

Version

2.0

Created at

2022-09-03 03:32:23 UTC

Updated at

2022-09-03 03:32:23 UTC

NP-MRD ID

NP0167856

Secondary Accession Numbers

None

Natural Product Identification

Common Name

18-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-19-ethenyl-6-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8,15-pentaen-14-one

Description

18-{[4,5-Dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-19-ethenyl-6-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]Henicosa-2(10),4(9),5,7,15-pentaen-14-one belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. 18-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-19-ethenyl-6-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8,15-pentaen-14-one is found in Uncaria rhynchophylla. 18-{[4,5-Dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-19-ethenyl-6-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]Henicosa-2(10),4(9),5,7,15-pentaen-14-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241514192D          

 48 54  0  0  0  0            999 V2000
    9.7204    3.3639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4483    2.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6377    2.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3656    1.6525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5550    1.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2829    0.7200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8213    0.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6318    0.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9040    1.0274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1702   -0.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9808   -0.2228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8981   -1.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4365   -1.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1643   -2.5592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5491   -0.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5023    0.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3714    3.8352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  8 10  1  0  0  0  0
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  3 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END

     RDKit          3D

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 43 83  1  0
 44 84  1  0
  3 52  1  1
  2 51  1  0
  1 49  1  0
  1 50  1  0
 26 73  1  1
 27 74  1  0
 24 71  1  1
 25 72  1  0
 22 69  1  1
 23 70  1  0
M  END


  Mrv1533004241514192D          

 48 54  0  0  0  0            999 V2000
    9.7204    3.3639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4483    2.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6377    2.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3656    1.6525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5550    1.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2829    0.7200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8213    0.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6318    0.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9040    1.0274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1702   -0.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9808   -0.2228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8981   -1.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4365   -1.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1643   -2.5592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0875   -1.3091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5491   -0.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7386   -0.8377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2002   -0.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4723    0.5662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9339    1.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1234    1.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512    0.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0407    0.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5023    0.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7744    1.5090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2360    2.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    1.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1533    1.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6917    0.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2636   -0.1288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4606    0.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7826   -0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0365   -0.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6414   -0.5277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0316    0.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6463    1.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3924    0.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5850    1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8571    2.4415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3896   -0.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1175   -1.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6559   -1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0166    2.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2061    1.9701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2887    2.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7503    3.5278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0993    3.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3714    3.8352    0.0000 O   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
  5  6  1  0  0  0  0
  6  7  1  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  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
  7 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
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 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
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 28 37  1  0  0  0  0
 31 37  1  0  0  0  0
 25 38  1  0  0  0  0
 21 38  1  0  0  0  0
 38 39  2  0  0  0  0
 22 40  1  0  0  0  0
 18 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
  5 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
  3 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0167856

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(OC2C(O)C(O)C(CO)OC2OC2OC=C3C(CC4N(CCC5=C4NC4=CC(O)=CC=C54)C3=O)C2C=C)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C32H40N2O14/c1-2-13-16-8-19-22-15(14-4-3-12(37)7-18(14)33-22)5-6-34(19)29(43)17(16)11-44-30(13)48-32-28(26(41)24(39)21(10-36)46-32)47-31-27(42)25(40)23(38)20(9-35)45-31/h2-4,7,11,13,16,19-21,23-28,30-33,35-42H,1,5-6,8-10H2

> <INCHI_KEY>
SJIFBOXHPPOQJW-UHFFFAOYSA-N

> <FORMULA>
C32H40N2O14

> <MOLECULAR_WEIGHT>
676.672

> <EXACT_MASS>
676.247953976

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
68.74745106278569

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
18-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-19-ethenyl-6-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8,15-pentaen-14-one

> <ALOGPS_LOGP>
-0.53

> <JCHEM_LOGP>
-2.099521759

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.090716121116994

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.520565843621565

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083576687407

> <JCHEM_POLAR_SURFACE_AREA>
244.08999999999997

> <JCHEM_REFRACTIVITY>
161.2451

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
18-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-19-ethenyl-6-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8,15-pentaen-14-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  O   UNK     0      18.145   6.279   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      17.637   4.825   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.124   4.538   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      15.616   3.085   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      14.103   2.798   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      13.595   1.344   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      14.600   0.177   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.113   0.464   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      16.621   1.918   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      17.118  -0.703   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      18.631  -0.416   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      16.610  -2.157   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.615  -3.323   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      17.107  -4.777   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      15.097  -2.444   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      14.092  -1.277   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      12.579  -1.564   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      11.574  -0.397   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      12.082   1.057   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      11.077   2.224   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.564   1.937   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.056   0.483   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.543   0.196   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.538   1.363   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       7.046   2.817   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       6.041   3.984   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.527   3.697   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.019   2.243   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.025   1.076   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       4.225  -0.240   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       2.726   0.113   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.461  -0.765   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.068  -0.108   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.197  -0.985   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.059   1.427   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.206   2.305   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.599   1.648   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.559   3.104   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       9.067   4.557   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      10.061  -0.684   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.553  -2.138   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.558  -3.304   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.098   3.965   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      11.585   3.678   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      13.606   5.418   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      12.601   6.585   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      15.119   5.705   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      15.627   7.159   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   47                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   43                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   16                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16                                                       
CONECT   16   15    7   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   40                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   38                                                  
CONECT   22   21   23   40                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26   38                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   37                                                  
CONECT   29   28   24   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   37                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   28   31                                                  
CONECT   38   25   21   39                                                  
CONECT   39   38                                                            
CONECT   40   22   18   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43    5   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45    3   48                                                  
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₀N₂O₁₄

Average Mass

676.6720 Da

Monoisotopic Mass

676.24795 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

OCC1OC(OC2C(O)C(O)C(CO)OC2OC2OC=C3C(CC4N(CCC5=C4NC4=CC(O)=CC=C54)C3=O)C2C=C)C(O)C(O)C1O

InChI Identifier

InChI=1S/C32H40N2O14/c1-2-13-16-8-19-22-15(14-4-3-12(37)7-18(14)33-22)5-6-34(19)29(43)17(16)11-44-30(13)48-32-28(26(41)24(39)21(10-36)46-32)47-31-27(42)25(40)23(38)20(9-35)45-31/h2-4,7,11,13,16,19-21,23-28,30-33,35-42H,1,5-6,8-10H2

InChI Key

SJIFBOXHPPOQJW-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
Uncaria rhynchophylla	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
Clerodane diterpenoid
Naphthopyran
Naphthalene
Pyridine carboxylic acid
Pyridine carboxylic acid or derivatives
Dicarboxylic acid or derivatives
Gamma butyrolactone
Oxane
Pyran
Pyridine
Tetrahydrofuran
Heteroaromatic compound
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
1,2-diol
Lactone
Azacycle
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Dialkyl ether
Ether
Organic nitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Alcohol
Organonitrogen compound
Organopnictogen compound
Organic oxide
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	-0.53	ALOGPS
logP	-2.1	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	9.52	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	244.09 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	161.25 m³·mol⁻¹	ChemAxon
Polarizability	68.75 Å³	ChemAxon
Number of Rings	7	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 18-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-19-ethenyl-6-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8,15-pentaen-14-one (NP0167856)

MOL for NP0167856 (18-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-19-ethenyl-6-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8,15-pentaen-14-one)

3D MOL for NP0167856 (18-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-19-ethenyl-6-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8,15-pentaen-14-one)

3D SDF for NP0167856 (18-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-19-ethenyl-6-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8,15-pentaen-14-one)

3D-SDF for NP0167856 (18-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-19-ethenyl-6-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8,15-pentaen-14-one)

PDB for NP0167856 (18-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-19-ethenyl-6-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8,15-pentaen-14-one)

3D PDB for NP0167856 (18-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-19-ethenyl-6-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8,15-pentaen-14-one)

SMILES for NP0167856 (18-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-19-ethenyl-6-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8,15-pentaen-14-one)

INCHI for NP0167856 (18-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-19-ethenyl-6-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8,15-pentaen-14-one)

Structure for NP0167856 (18-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-19-ethenyl-6-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8,15-pentaen-14-one)

3D Structure for NP0167856 (18-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-19-ethenyl-6-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁵,²⁰]henicosa-2(10),4,6,8,15-pentaen-14-one)