NP-MRD: Showing NP-Card for 3,6,9-trimethylidene-2-oxo-8-{[3,4,5-trihydroxy-6-({[2-(4-hydroxyphenyl)acetyl]oxy}methyl)oxan-2-yl]oxy}-octahydroazuleno[4,5-b]furan-4-yl 2-hydroxy-3-methylpentanoate (NP0323470)

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Record Information

Version

2.0

Created at

2022-09-12 02:55:09 UTC

Updated at

2022-09-12 02:55:10 UTC

NP-MRD ID

NP0323470

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,6,9-trimethylidene-2-oxo-8-{[3,4,5-trihydroxy-6-({[2-(4-hydroxyphenyl)acetyl]oxy}methyl)oxan-2-yl]oxy}-octahydroazuleno[4,5-b]furan-4-yl 2-hydroxy-3-methylpentanoate

Description

3,6,9-Trimethylidene-2-oxo-8-{[3,4,5-trihydroxy-6-({[2-(4-hydroxyphenyl)acetyl]oxy}methyl)oxan-2-yl]oxy}-dodecahydroazuleno[4,5-b]furan-4-yl 2-hydroxy-3-methylpentanoate belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. 3,6,9-trimethylidene-2-oxo-8-{[3,4,5-trihydroxy-6-({[2-(4-hydroxyphenyl)acetyl]oxy}methyl)oxan-2-yl]oxy}-octahydroazuleno[4,5-b]furan-4-yl 2-hydroxy-3-methylpentanoate is found in Ixeris japonica and Ixeris stolonifera. 3,6,9-Trimethylidene-2-oxo-8-{[3,4,5-trihydroxy-6-({[2-(4-hydroxyphenyl)acetyl]oxy}methyl)oxan-2-yl]oxy}-dodecahydroazuleno[4,5-b]furan-4-yl 2-hydroxy-3-methylpentanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191517412D          

 48 52  0  0  0  0            999 V2000
    3.7699    4.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6470    4.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8790    3.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2340    4.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7560    2.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4010    2.3925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9881    2.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3431    3.1199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8651    1.7897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5101    1.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2534    1.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967    1.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6417    1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1803    0.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9527    0.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9157   -0.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5607   -1.1574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4377   -1.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6698   -2.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5468   -3.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7788   -3.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1338   -2.8774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3658   -3.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2429   -3.9946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7208   -2.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9529   -2.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8299   -3.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0619   -4.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5831   -3.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3511   -3.8701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4601   -2.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3078   -2.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1918   -3.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0688   -4.4206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9598   -3.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6048   -3.8178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0827   -2.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8507   -2.1862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1204   -0.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8305   -1.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6659   -0.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8409   -0.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3864   -0.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5912   -0.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9461   -1.1574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5541    0.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8656    0.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3265    0.4710    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  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 26 32  1  0  0  0  0
 20 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 18 37  1  0  0  0  0
 37 38  1  0  0  0  0
 16 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 14 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 10 48  1  0  0  0  0
 42 48  1  0  0  0  0
M  END

     RDKit          3D

 92 96  0  0  0  0  0  0  0  0999 V2000
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   -3.3074   -1.1522    3.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8852   -0.0681    1.6640 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5560   -0.5103    2.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4627    0.2906    1.4557 C   0  0  1  0  0  0  0  0  0  0  0  0
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 44 88  1  1
 45 89  1  0
 47 90  1  0
 47 91  1  0
 48 92  1  6
  6 51  1  6
  1 49  1  0
  1 50  1  0
  7 52  1  1
M  END


  Mrv1533004191517412D          

 48 52  0  0  0  0            999 V2000
    3.7699    4.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6470    4.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8790    3.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2340    4.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7560    2.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4010    2.3925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9881    2.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3431    3.1199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8651    1.7897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5101    1.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2534    1.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9967    1.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6417    1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1803    0.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9527    0.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9157   -0.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5607   -1.1574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4377   -1.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6698   -2.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5468   -3.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7788   -3.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1338   -2.8774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3658   -3.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2429   -3.9946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7208   -2.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9529   -2.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8299   -3.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0619   -4.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5831   -3.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3511   -3.8701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4601   -2.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3078   -2.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1918   -3.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0688   -4.4206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9598   -3.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6048   -3.8178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0827   -2.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8507   -2.1862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1204   -0.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8305   -1.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6659   -0.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8409   -0.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3864   -0.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5912   -0.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9461   -1.1574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5541    0.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8656    0.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3265    0.4710    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  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 26 32  1  0  0  0  0
 20 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 18 37  1  0  0  0  0
 37 38  1  0  0  0  0
 16 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 14 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 10 48  1  0  0  0  0
 42 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0323470

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(O)C(=O)OC1CC(=C)C2CC(OC3OC(COC(=O)CC4=CC=C(O)C=C4)C(O)C(O)C3O)C(=C)C2C2OC(=O)C(=C)C12

> <INCHI_IDENTIFIER>
InChI=1S/C35H44O13/c1-6-15(2)28(38)34(43)45-23-11-16(3)21-13-22(17(4)26(21)32-27(23)18(5)33(42)48-32)46-35-31(41)30(40)29(39)24(47-35)14-44-25(37)12-19-7-9-20(36)10-8-19/h7-10,15,21-24,26-32,35-36,38-41H,3-6,11-14H2,1-2H3

> <INCHI_KEY>
KAQPATNEOPHOGD-UHFFFAOYSA-N

> <FORMULA>
C35H44O13

> <MOLECULAR_WEIGHT>
672.724

> <EXACT_MASS>
672.278191477

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
68.22423965284784

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,6,9-trimethylidene-2-oxo-8-{[3,4,5-trihydroxy-6-({[2-(4-hydroxyphenyl)acetyl]oxy}methyl)oxan-2-yl]oxy}-dodecahydroazuleno[4,5-b]furan-4-yl 2-hydroxy-3-methylpentanoate

> <ALOGPS_LOGP>
1.82

> <JCHEM_LOGP>
2.225052106

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.02568017978579

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.495139106679265

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6490854558943226

> <JCHEM_POLAR_SURFACE_AREA>
198.51

> <JCHEM_REFRACTIVITY>
166.26940000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.98e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,6,9-trimethylidene-2-oxo-8-{[3,4,5-trihydroxy-6-({[2-(4-hydroxyphenyl)acetyl]oxy}methyl)oxan-2-yl]oxy}-octahydroazuleno[4,5-b]furan-4-yl 2-hydroxy-3-methylpentanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0       7.037   9.034   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.808   7.512   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.374   6.949   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.170   7.909   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.145   5.426   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.349   4.466   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.711   4.864   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.507   5.824   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       3.482   3.341   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.686   2.381   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.073   3.049   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.461   2.381   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.665   3.341   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.803   0.879   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.245   0.338   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.176  -1.200   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.380  -2.161   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      10.150  -3.683   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.717  -4.246   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.487  -5.769   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.054  -6.331   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.850  -5.371   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.416  -5.934   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.187  -7.457   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.212  -4.974   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.779  -5.536   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.549  -7.059   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.116  -7.622   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.088  -6.662   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.522  -7.224   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.859  -5.139   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.575  -4.576   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.691  -6.729   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       9.462  -8.252   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      11.125  -6.166   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      12.329  -7.126   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      11.354  -4.644   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      12.788  -4.081   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       7.691  -1.610   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.150  -3.052   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.843  -0.325   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.303  -0.325   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       4.455  -1.610   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       2.970  -1.200   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       1.766  -2.161   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       2.901   0.338   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.616   1.186   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.343   0.879   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    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   48                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   41                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   39                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   37                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   33                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   32                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   26                                                       
CONECT   33   20   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   18   38                                                  
CONECT   38   37                                                            
CONECT   39   16   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   14   42                                                  
CONECT   42   41   43   48                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   10   42                                                  
MASTER        0    0    0    0    0    0    0    0   48    0  104    0
END

View in JSmol

Synonyms

Value	Source
3,6,9-Trimethylidene-2-oxo-8-{[3,4,5-trihydroxy-6-({[2-(4-hydroxyphenyl)acetyl]oxy}methyl)oxan-2-yl]oxy}-dodecahydroazuleno[4,5-b]furan-4-yl 2-hydroxy-3-methylpentanoic acid	Generator

Chemical Formula

C₃₅H₄₄O₁₃

Average Mass

672.7240 Da

Monoisotopic Mass

672.27819 Da

IUPAC Name

3,6,9-trimethylidene-2-oxo-8-{[3,4,5-trihydroxy-6-({[2-(4-hydroxyphenyl)acetyl]oxy}methyl)oxan-2-yl]oxy}-dodecahydroazuleno[4,5-b]furan-4-yl 2-hydroxy-3-methylpentanoate

Traditional Name

3,6,9-trimethylidene-2-oxo-8-{[3,4,5-trihydroxy-6-({[2-(4-hydroxyphenyl)acetyl]oxy}methyl)oxan-2-yl]oxy}-octahydroazuleno[4,5-b]furan-4-yl 2-hydroxy-3-methylpentanoate

CAS Registry Number

Not Available

SMILES

CCC(C)C(O)C(=O)OC1CC(=C)C2CC(OC3OC(COC(=O)CC4=CC=C(O)C=C4)C(O)C(O)C3O)C(=C)C2C2OC(=O)C(=C)C12

InChI Identifier

InChI=1S/C35H44O13/c1-6-15(2)28(38)34(43)45-23-11-16(3)21-13-22(17(4)26(21)32-27(23)18(5)33(42)48-32)46-35-31(41)30(40)29(39)24(47-35)14-44-25(37)12-19-7-9-20(36)10-8-19/h7-10,15,21-24,26-32,35-36,38-41H,3-6,11-14H2,1-2H3

InChI Key

KAQPATNEOPHOGD-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
Ixeris japonica	LOTUS Database	35616633
Ixeris stolonifera A.Gray	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
Kaurane diterpenoid
Delta valerolactone
Delta_valerolactone
Oxane
Cyclic alcohol
Tetrahydrofuran
Carboxylic acid ester
Hemiacetal
Ketone
Lactone
Secondary alcohol
Organoheterocyclic compound
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Oxacycle
Carbonyl group
Organic oxide
Organic oxygen 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	1.82	ALOGPS
logP	2.23	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	9.5	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	198.51 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	166.27 m³·mol⁻¹	ChemAxon
Polarizability	68.22 Å³	ChemAxon
Number of Rings	5	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

14733665

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3,6,9-trimethylidene-2-oxo-8-{[3,4,5-trihydroxy-6-({[2-(4-hydroxyphenyl)acetyl]oxy}methyl)oxan-2-yl]oxy}-octahydroazuleno[4,5-b]furan-4-yl 2-hydroxy-3-methylpentanoate (NP0323470)

MOL for NP0323470 (3,6,9-trimethylidene-2-oxo-8-{[3,4,5-trihydroxy-6-({[2-(4-hydroxyphenyl)acetyl]oxy}methyl)oxan-2-yl]oxy}-octahydroazuleno[4,5-b]furan-4-yl 2-hydroxy-3-methylpentanoate)

3D MOL for NP0323470 (3,6,9-trimethylidene-2-oxo-8-{[3,4,5-trihydroxy-6-({[2-(4-hydroxyphenyl)acetyl]oxy}methyl)oxan-2-yl]oxy}-octahydroazuleno[4,5-b]furan-4-yl 2-hydroxy-3-methylpentanoate)

3D SDF for NP0323470 (3,6,9-trimethylidene-2-oxo-8-{[3,4,5-trihydroxy-6-({[2-(4-hydroxyphenyl)acetyl]oxy}methyl)oxan-2-yl]oxy}-octahydroazuleno[4,5-b]furan-4-yl 2-hydroxy-3-methylpentanoate)

3D-SDF for NP0323470 (3,6,9-trimethylidene-2-oxo-8-{[3,4,5-trihydroxy-6-({[2-(4-hydroxyphenyl)acetyl]oxy}methyl)oxan-2-yl]oxy}-octahydroazuleno[4,5-b]furan-4-yl 2-hydroxy-3-methylpentanoate)

PDB for NP0323470 (3,6,9-trimethylidene-2-oxo-8-{[3,4,5-trihydroxy-6-({[2-(4-hydroxyphenyl)acetyl]oxy}methyl)oxan-2-yl]oxy}-octahydroazuleno[4,5-b]furan-4-yl 2-hydroxy-3-methylpentanoate)

3D PDB for NP0323470 (3,6,9-trimethylidene-2-oxo-8-{[3,4,5-trihydroxy-6-({[2-(4-hydroxyphenyl)acetyl]oxy}methyl)oxan-2-yl]oxy}-octahydroazuleno[4,5-b]furan-4-yl 2-hydroxy-3-methylpentanoate)

SMILES for NP0323470 (3,6,9-trimethylidene-2-oxo-8-{[3,4,5-trihydroxy-6-({[2-(4-hydroxyphenyl)acetyl]oxy}methyl)oxan-2-yl]oxy}-octahydroazuleno[4,5-b]furan-4-yl 2-hydroxy-3-methylpentanoate)

INCHI for NP0323470 (3,6,9-trimethylidene-2-oxo-8-{[3,4,5-trihydroxy-6-({[2-(4-hydroxyphenyl)acetyl]oxy}methyl)oxan-2-yl]oxy}-octahydroazuleno[4,5-b]furan-4-yl 2-hydroxy-3-methylpentanoate)

Structure for NP0323470 (3,6,9-trimethylidene-2-oxo-8-{[3,4,5-trihydroxy-6-({[2-(4-hydroxyphenyl)acetyl]oxy}methyl)oxan-2-yl]oxy}-octahydroazuleno[4,5-b]furan-4-yl 2-hydroxy-3-methylpentanoate)

3D Structure for NP0323470 (3,6,9-trimethylidene-2-oxo-8-{[3,4,5-trihydroxy-6-({[2-(4-hydroxyphenyl)acetyl]oxy}methyl)oxan-2-yl]oxy}-octahydroazuleno[4,5-b]furan-4-yl 2-hydroxy-3-methylpentanoate)