NP-MRD: Showing NP-Card for 6-(furan-3-yl)-17-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-14-[(2-methylpropanoyl)oxy]-8,12-dioxo-7-oxapentacyclo[13.2.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁷]octadeca-2(11),9-dien-13-yl 2-methylbutanoate (NP0179610)

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Record Information

Version

2.0

Created at

2022-09-03 17:49:19 UTC

Updated at

2022-09-03 17:49:20 UTC

NP-MRD ID

NP0179610

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-(furan-3-yl)-17-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-14-[(2-methylpropanoyl)oxy]-8,12-dioxo-7-oxapentacyclo[13.2.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁷]octadeca-2(11),9-dien-13-yl 2-methylbutanoate

Description

6-(Furan-3-yl)-17-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-14-[(2-methylpropanoyl)oxy]-8,12-dioxo-7-oxapentacyclo[13.2.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁷]Octadeca-2(11),9-dien-13-yl 2-methylbutanoate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 6-(furan-3-yl)-17-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-14-[(2-methylpropanoyl)oxy]-8,12-dioxo-7-oxapentacyclo[13.2.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁷]octadeca-2(11),9-dien-13-yl 2-methylbutanoate is found in Xylocarpus moluccensis. 6-(Furan-3-yl)-17-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-14-[(2-methylpropanoyl)oxy]-8,12-dioxo-7-oxapentacyclo[13.2.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁷]Octadeca-2(11),9-dien-13-yl 2-methylbutanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161509442D          

 47 52  0  0  0  0            999 V2000
    1.5051    3.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5745    3.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8972    2.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1506    3.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9666    1.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7132    1.4996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2893    1.3794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3587    0.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7178    0.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3715    0.9231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1342    0.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2432   -0.2091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7879    1.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5506    0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6789    1.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6081   -0.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3880   -0.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2199    0.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3837   -0.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1948   -0.0302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6487   -0.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8083   -1.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1603   -1.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4684   -1.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2852   -2.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7939   -1.4014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2342   -1.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1280   -0.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402   -1.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8240   -1.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0078   -1.4910    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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
  8 31  1  0  0  0  0
 31 32  2  0  0  0  0
 30 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
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 35 37  1  0  0  0  0
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 42 43  2  0  0  0  0
 39 43  1  0  0  0  0
 38 44  1  0  0  0  0
 33 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 29 47  1  0  0  0  0
M  END

     RDKit          3D

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 30 72  1  6
 31 73  1  0
 31 74  1  0
 35 75  1  0
 35 76  1  0
 35 77  1  0
 18 64  1  0
 22 65  1  6
 27 68  1  0
 25 67  1  0
 24 66  1  0
 16 61  1  0
 16 62  1  0
 16 63  1  0
 14 59  1  0
 14 60  1  0
 13 57  1  0
 13 58  1  0
M  END


  Mrv1533004161509442D          

 47 52  0  0  0  0            999 V2000
    1.5051    3.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5745    3.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8972    2.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1506    3.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9666    1.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7132    1.4996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2893    1.3794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3587    0.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7178    0.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3715    0.9231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1342    0.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2432   -0.2091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7879    1.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5506    0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6789    1.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6081   -0.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3880   -0.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2199    0.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3837   -0.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1948   -0.0302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6487   -0.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8083   -1.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1603   -1.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4684   -1.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2852   -2.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7939   -1.4014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5933   -2.8162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4101   -2.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4956   -0.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7996   -0.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2316    0.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7803    1.2095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6158    0.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9198    0.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7360    0.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0400    1.6970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2482    0.2833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9442   -0.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4564   -1.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2807   -1.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5680   -1.8695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9212   -2.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2342   -1.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1280   -0.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402   -1.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8240   -1.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0078   -1.4910    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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 21 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
  8 31  1  0  0  0  0
 31 32  2  0  0  0  0
 30 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 39 43  1  0  0  0  0
 38 44  1  0  0  0  0
 33 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 29 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0179610

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(=O)OC12C(OC(=O)C(C)C)C3(C)CC1(O)C(C)(C3CC(=O)OC)C1=C(C2=O)C2=CC(=O)OC(C3=COC=C3)C2(C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C36H44O11/c1-9-19(4)30(41)47-36-27(39)26-21(10-12-32(5)22(26)14-25(38)45-28(32)20-11-13-44-16-20)34(7)23(15-24(37)43-8)33(6,17-35(34,36)42)31(36)46-29(40)18(2)3/h11,13-14,16,18-19,23,28,31,42H,9-10,12,15,17H2,1-8H3

> <INCHI_KEY>
RZIFAGUIEOVMSO-UHFFFAOYSA-N

> <FORMULA>
C36H44O11

> <MOLECULAR_WEIGHT>
652.737

> <EXACT_MASS>
652.288362237

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
67.7775921423093

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(furan-3-yl)-17-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-14-[(2-methylpropanoyl)oxy]-8,12-dioxo-7-oxapentacyclo[13.2.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁷]octadeca-2(11),9-dien-13-yl 2-methylbutanoate

> <ALOGPS_LOGP>
4.18

> <JCHEM_LOGP>
4.8224140449999995

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.950966222552136

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8887469996703277

> <JCHEM_POLAR_SURFACE_AREA>
155.64

> <JCHEM_REFRACTIVITY>
165.56229999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(furan-3-yl)-17-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-14-[(2-methylpropanoyl)oxy]-8,12-dioxo-7-oxapentacyclo[13.2.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁷]octadeca-2(11),9-dien-13-yl 2-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       2.810   7.403   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.939   5.868   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.675   4.989   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.281   5.644   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.804   3.454   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.198   2.799   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       0.540   2.575   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.670   1.040   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.340   0.784   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.560   1.723   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.984   1.136   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -4.187  -0.390   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -5.204   2.076   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.628   1.489   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.001   3.602   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.135  -0.765   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.591  -1.266   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.411   0.801   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.716  -0.338   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.230  -0.056   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.211  -1.761   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.509  -3.272   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.299  -2.184   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.874  -3.612   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.399  -3.828   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.349  -2.616   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -2.974  -5.257   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.499  -5.473   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.792  -1.576   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.359  -0.144   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.299   1.108   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.323   2.258   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.883   0.080   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.450   1.512   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.974   1.736   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       7.541   3.168   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       7.930   0.529   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       7.362  -0.903   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.319  -2.110   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.857  -2.046   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      10.394  -3.490   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       9.186  -4.446   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.904  -3.593   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.839  -1.127   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.795  -2.334   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.271  -2.559   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.748  -2.783   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   19   31                                             
CONECT    9    8   10   16                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16    9   17   18   23                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18    8   20   21                                             
CONECT   20   19                                                            
CONECT   21   19   22   23   29                                             
CONECT   22   21                                                            
CONECT   23   21   16   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27                                                            
CONECT   29   21   30   47                                                  
CONECT   30   29   31   33                                                  
CONECT   31   30    8   32                                                  
CONECT   32   31                                                            
CONECT   33   30   34   44                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   44                                                  
CONECT   39   38   40   43                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   39                                                       
CONECT   44   38   33   45   46                                             
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   29                                                       
MASTER        0    0    0    0    0    0    0    0   47    0  104    0
END

View in JSmol

Synonyms

Value	Source
6-(Furan-3-yl)-17-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-14-[(2-methylpropanoyl)oxy]-8,12-dioxo-7-oxapentacyclo[13.2.1.0,.0,.0,]octadeca-2(11),9-dien-13-yl 2-methylbutanoic acid	Generator
6-(Furan-3-yl)-17-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-14-[(2-methylpropanoyl)oxy]-8,12-dioxo-7-oxapentacyclo[13.2.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁷]octadeca-2(11),9-dien-13-yl 2-methylbutanoic acid	Generator

Chemical Formula

C₃₆H₄₄O₁₁

Average Mass

652.7370 Da

Monoisotopic Mass

652.28836 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC(C)C(=O)OC12C(OC(=O)C(C)C)C3(C)CC1(O)C(C)(C3CC(=O)OC)C1=C(C2=O)C2=CC(=O)OC(C3=COC=C3)C2(C)CC1

InChI Identifier

InChI=1S/C36H44O11/c1-9-19(4)30(41)47-36-27(39)26-21(10-12-32(5)22(26)14-25(38)45-28(32)20-11-13-44-16-20)34(7)23(15-24(37)43-8)33(6,17-35(34,36)42)31(36)46-29(40)18(2)3/h11,13-14,16,18-19,23,28,31,42H,9-10,12,15,17H2,1-8H3

InChI Key

RZIFAGUIEOVMSO-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
Xylocarpus moluccensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Polycyclic triterpenoid
Triterpenoid
Naphthopyran
Naphthalene
Pyran
Oxane
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

a diterpenoid (CPD-12751 )

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	4.18	ALOGPS
logP	4.82	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	12.95	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	155.64 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	165.56 m³·mol⁻¹	ChemAxon
Polarizability	67.78 Å³	ChemAxon
Number of Rings	6	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

75150111

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-(furan-3-yl)-17-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-14-[(2-methylpropanoyl)oxy]-8,12-dioxo-7-oxapentacyclo[13.2.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁷]octadeca-2(11),9-dien-13-yl 2-methylbutanoate (NP0179610)

MOL for NP0179610 (6-(furan-3-yl)-17-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-14-[(2-methylpropanoyl)oxy]-8,12-dioxo-7-oxapentacyclo[13.2.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁷]octadeca-2(11),9-dien-13-yl 2-methylbutanoate)

3D MOL for NP0179610 (6-(furan-3-yl)-17-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-14-[(2-methylpropanoyl)oxy]-8,12-dioxo-7-oxapentacyclo[13.2.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁷]octadeca-2(11),9-dien-13-yl 2-methylbutanoate)

3D SDF for NP0179610 (6-(furan-3-yl)-17-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-14-[(2-methylpropanoyl)oxy]-8,12-dioxo-7-oxapentacyclo[13.2.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁷]octadeca-2(11),9-dien-13-yl 2-methylbutanoate)

3D-SDF for NP0179610 (6-(furan-3-yl)-17-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-14-[(2-methylpropanoyl)oxy]-8,12-dioxo-7-oxapentacyclo[13.2.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁷]octadeca-2(11),9-dien-13-yl 2-methylbutanoate)

PDB for NP0179610 (6-(furan-3-yl)-17-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-14-[(2-methylpropanoyl)oxy]-8,12-dioxo-7-oxapentacyclo[13.2.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁷]octadeca-2(11),9-dien-13-yl 2-methylbutanoate)

3D PDB for NP0179610 (6-(furan-3-yl)-17-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-14-[(2-methylpropanoyl)oxy]-8,12-dioxo-7-oxapentacyclo[13.2.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁷]octadeca-2(11),9-dien-13-yl 2-methylbutanoate)

SMILES for NP0179610 (6-(furan-3-yl)-17-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-14-[(2-methylpropanoyl)oxy]-8,12-dioxo-7-oxapentacyclo[13.2.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁷]octadeca-2(11),9-dien-13-yl 2-methylbutanoate)

INCHI for NP0179610 (6-(furan-3-yl)-17-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-14-[(2-methylpropanoyl)oxy]-8,12-dioxo-7-oxapentacyclo[13.2.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁷]octadeca-2(11),9-dien-13-yl 2-methylbutanoate)

Structure for NP0179610 (6-(furan-3-yl)-17-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-14-[(2-methylpropanoyl)oxy]-8,12-dioxo-7-oxapentacyclo[13.2.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁷]octadeca-2(11),9-dien-13-yl 2-methylbutanoate)

3D Structure for NP0179610 (6-(furan-3-yl)-17-hydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-14-[(2-methylpropanoyl)oxy]-8,12-dioxo-7-oxapentacyclo[13.2.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁷]octadeca-2(11),9-dien-13-yl 2-methylbutanoate)