NP-MRD: Showing NP-Card for (3ar,4r,6ar,8s,9ar,9br)-3,6,9-trimethylidene-2-oxo-8-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[2-(4-hydroxyphenyl)acetyl]oxy}methyl)oxan-2-yl]oxy}-octahydroazuleno[4,5-b]furan-4-yl (2r,3s)-2-hydroxy-3-methylpentanoate (NP0145213)

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Record Information

Version

2.0

Created at

2022-09-02 00:21:57 UTC

Updated at

2022-09-02 00:21:57 UTC

NP-MRD ID

NP0145213

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

(3AR,4R,6aR,8S,9aR,9bR)-3,6,9-trimethylidene-2-oxo-8-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[2-(4-hydroxyphenyl)acetyl]oxy}methyl)oxan-2-yl]oxy}-dodecahydroazuleno[4,5-b]furan-4-yl (2R,3S)-2-hydroxy-3-methylpentanoate belongs to the class of organic compounds known as guaianolides and derivatives. These are diterpene lactones with a structure characterized by the presence of a gamma-lactone fused to a guaiane, forming 3,6,9-trimethyl-azuleno[4,5-b]furan-2-one or a derivative. (3ar,4r,6ar,8s,9ar,9br)-3,6,9-trimethylidene-2-oxo-8-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[2-(4-hydroxyphenyl)acetyl]oxy}methyl)oxan-2-yl]oxy}-octahydroazuleno[4,5-b]furan-4-yl (2r,3s)-2-hydroxy-3-methylpentanoate is found in Ixeris japonica and Ixeris stolonifera. Based on a literature review very few articles have been published on (3aR,4R,6aR,8S,9aR,9bR)-3,6,9-trimethylidene-2-oxo-8-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[2-(4-hydroxyphenyl)acetyl]oxy}methyl)oxan-2-yl]oxy}-dodecahydroazuleno[4,5-b]furan-4-yl (2R,3S)-2-hydroxy-3-methylpentanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022202212D          

 48 52  0  0  1  0            999 V2000
    1.8651    1.7897    0.0000 C   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  1  0  0  0  0  0  0  0  0  0
    4.6417    1.7897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5188    2.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7508    2.9069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1638    3.1199    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9317    2.8185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0408    3.9357    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2728    4.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6858    4.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5629    5.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1803    0.4710    0.0000 C   0  0  1  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
    5.6412    0.6356    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
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    4.1204   -0.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6659   -0.1740    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.9461   -1.1574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1782   -0.8560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4668   -1.3704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9239   -4.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8357    1.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0552   -0.0402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7002    0.4741    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
    2.3265    0.4710    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 14  1  0  0  0  0
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 17 18  2  0  0  0  0
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 20 19  1  6  0  0  0
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 20 21  1  0  0  0  0
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 26 27  1  0  0  0  0
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 43 44  1  6  0  0  0
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 24 47  1  0  0  0  0
 48 47  1  1  0  0  0
  2 48  1  0  0  0  0
 21 48  1  0  0  0  0
M  END

     RDKit          3D

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   -2.0252   -1.0633    0.7182 C   0  0  1  0  0  0  0  0  0  0  0  0
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 13 64  1  0
 12 60  1  0
 12 61  1  0
 10 56  1  6
 11 57  1  0
 11 58  1  0
 11 59  1  0
  8 54  1  1
  9 55  1  0
  4 53  1  1
  3 51  1  0
  3 52  1  0
  1 49  1  0
  1 50  1  0
 48 92  1  1
 47 90  1  0
 47 91  1  0
 24 72  1  1
 26 73  1  1
 28 74  1  1
 29 75  1  0
 29 76  1  0
 33 77  1  0
 33 78  1  0
 35 79  1  0
 36 80  1  0
 38 81  1  0
 39 82  1  0
 40 83  1  0
 41 84  1  6
 42 85  1  0
 43 86  1  1
 44 87  1  0
 45 88  1  6
 46 89  1  0
 23 70  1  0
 23 71  1  0
 21 69  1  1
 20 68  1  6
 16 66  1  0
 16 67  1  0
 14 65  1  1
M  END


  Mrv1652309022202212D          

 48 52  0  0  1  0            999 V2000
    1.8651    1.7897    0.0000 C   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  1  0  0  0  0  0  0  0  0  0
    4.6417    1.7897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5188    2.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7508    2.9069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1638    3.1199    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9317    2.8185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0408    3.9357    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2728    4.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6858    4.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5629    5.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1803    0.4710    0.0000 C   0  0  1  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
    5.6412    0.6356    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
    4.1204   -0.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6659   -0.1740    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8409   -0.1740    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3864   -0.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6763   -1.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5912   -0.6430    0.0000 C   0  0  1  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
    0.1782   -0.8560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4668   -1.3704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2348   -1.0690    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8798   -1.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7569   -2.3992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4019   -2.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1698   -2.6121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2789   -3.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9239   -4.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8010   -5.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4460   -5.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2139   -5.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8590   -5.7868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3369   -4.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6919   -3.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3578   -0.2532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1257    0.0482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7128    0.2612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8357    1.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0552   -0.0402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7002    0.4741    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
    2.3265    0.4710    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 20 19  1  6  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 26 25  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 34 40  1  0  0  0  0
 28 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 26 45  1  0  0  0  0
 45 46  1  1  0  0  0
 24 47  1  0  0  0  0
 48 47  1  1  0  0  0
  2 48  1  0  0  0  0
 21 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0145213

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)[C@@H](O)C(=O)O[C@@H]1CC(=C)[C@@H]2C[C@H](O[C@@H]3O[C@H](COC(=O)CC4=CC=C(O)C=C4)[C@@H](O)[C@H](O)[C@H]3O)C(=C)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12

> <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/t15-,21-,22-,23+,24+,26-,27+,28+,29+,30-,31+,32+,35+/m0/s1

> <INCHI_KEY>
KAQPATNEOPHOGD-DEXPJMJCSA-N

> <FORMULA>
C35H44O13

> <MOLECULAR_WEIGHT>
672.724

> <EXACT_MASS>
672.278191477

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
68.88278469715405

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3aR,4R,6aR,8S,9aR,9bR)-3,6,9-trimethylidene-2-oxo-8-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[2-(4-hydroxyphenyl)acetyl]oxy}methyl)oxan-2-yl]oxy}-dodecahydroazuleno[4,5-b]furan-4-yl (2R,3S)-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>
12.025680179785791

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.495139106679265

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6490854558943226

> <JCHEM_POLAR_SURFACE_AREA>
198.50999999999996

> <JCHEM_REFRACTIVITY>
166.2694

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.98e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       3.482   3.341   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.686   2.381   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.073   3.049   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.461   2.381   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       8.665   3.341   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       8.435   4.864   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       7.001   5.426   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       9.639   5.824   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      11.073   5.261   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       9.410   7.347   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.976   7.909   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.614   8.307   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.384   9.830   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      10.530   1.186   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.176  -1.200   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      10.380  -2.161   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       7.691  -1.610   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.843  -0.325   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.303  -0.325   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.455  -1.610   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.996  -3.052   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.970  -1.200   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.766  -2.161   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.333  -1.598   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.871  -2.558   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.305  -1.995   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.509  -2.956   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.279  -4.478   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.483  -5.439   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -5.917  -4.876   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -4.254  -6.961   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.458  -7.922   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.228  -9.444   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.432 -10.405   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.866  -9.842   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -9.070 -10.802   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -8.096  -8.319   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.892  -7.359   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.534  -0.473   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -3.968   0.090   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -1.330   0.488   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -1.560   2.010   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       0.103  -0.075   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       1.307   0.885   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       2.901   0.338   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   48                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   14                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12                                                            
CONECT   14    4   15   20                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   14   21                                                  
CONECT   21   20   22   48                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   47                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   45                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   41                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   40                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   34                                                       
CONECT   41   28   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   26   46                                                  
CONECT   46   45                                                            
CONECT   47   24   48                                                       
CONECT   48   47    2   21                                                  
MASTER        0    0    0    0    0    0    0    0   48    0  104    0
END

View in JSmol

Synonyms

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

Chemical Formula

C₃₅H₄₄O₁₃

Average Mass

672.7240 Da

Monoisotopic Mass

672.27819 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@@H](O)C(=O)O[C@@H]1CC(=C)[C@@H]2C[C@H](O[C@@H]3O[C@H](COC(=O)CC4=CC=C(O)C=C4)[C@@H](O)[C@H](O)[C@H]3O)C(=C)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12

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/t15-,21-,22-,23+,24+,26-,27+,28+,29+,30-,31+,32+,35+/m0/s1

InChI Key

KAQPATNEOPHOGD-DEXPJMJCSA-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 guaianolides and derivatives. These are diterpene lactones with a structure characterized by the presence of a gamma-lactone fused to a guaiane, forming 3,6,9-trimethyl-azuleno[4,5-b]furan-2-one or a derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Guaianolides and derivatives

Alternative Parents

Substituents

Guaianolide-skeleton
Terpene glycoside
Guaiane sesquiterpenoid
Sesquiterpenoid
Glycosyl compound
O-glycosyl compound
Tricarboxylic acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Phenol
Monocyclic benzene moiety
Gamma butyrolactone
Monosaccharide
Fatty acyl
Oxane
Benzenoid
Enoate ester
Tetrahydrofuran
Alpha,beta-unsaturated carboxylic ester
Lactone
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Acetal
Oxacycle
Carboxylic acid derivative
Polyol
Carbonyl group
Organic oxygen compound
Alcohol
Organic oxide
Hydrocarbon derivative
Organooxygen compound
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	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	68.88 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

163091515

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3ar,4r,6ar,8s,9ar,9br)-3,6,9-trimethylidene-2-oxo-8-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[2-(4-hydroxyphenyl)acetyl]oxy}methyl)oxan-2-yl]oxy}-octahydroazuleno[4,5-b]furan-4-yl (2r,3s)-2-hydroxy-3-methylpentanoate (NP0145213)

MOL for NP0145213 ((3ar,4r,6ar,8s,9ar,9br)-3,6,9-trimethylidene-2-oxo-8-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[2-(4-hydroxyphenyl)acetyl]oxy}methyl)oxan-2-yl]oxy}-octahydroazuleno[4,5-b]furan-4-yl (2r,3s)-2-hydroxy-3-methylpentanoate)

3D MOL for NP0145213 ((3ar,4r,6ar,8s,9ar,9br)-3,6,9-trimethylidene-2-oxo-8-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[2-(4-hydroxyphenyl)acetyl]oxy}methyl)oxan-2-yl]oxy}-octahydroazuleno[4,5-b]furan-4-yl (2r,3s)-2-hydroxy-3-methylpentanoate)

3D SDF for NP0145213 ((3ar,4r,6ar,8s,9ar,9br)-3,6,9-trimethylidene-2-oxo-8-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[2-(4-hydroxyphenyl)acetyl]oxy}methyl)oxan-2-yl]oxy}-octahydroazuleno[4,5-b]furan-4-yl (2r,3s)-2-hydroxy-3-methylpentanoate)

3D-SDF for NP0145213 ((3ar,4r,6ar,8s,9ar,9br)-3,6,9-trimethylidene-2-oxo-8-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[2-(4-hydroxyphenyl)acetyl]oxy}methyl)oxan-2-yl]oxy}-octahydroazuleno[4,5-b]furan-4-yl (2r,3s)-2-hydroxy-3-methylpentanoate)

PDB for NP0145213 ((3ar,4r,6ar,8s,9ar,9br)-3,6,9-trimethylidene-2-oxo-8-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[2-(4-hydroxyphenyl)acetyl]oxy}methyl)oxan-2-yl]oxy}-octahydroazuleno[4,5-b]furan-4-yl (2r,3s)-2-hydroxy-3-methylpentanoate)

3D PDB for NP0145213 ((3ar,4r,6ar,8s,9ar,9br)-3,6,9-trimethylidene-2-oxo-8-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[2-(4-hydroxyphenyl)acetyl]oxy}methyl)oxan-2-yl]oxy}-octahydroazuleno[4,5-b]furan-4-yl (2r,3s)-2-hydroxy-3-methylpentanoate)

SMILES for NP0145213 ((3ar,4r,6ar,8s,9ar,9br)-3,6,9-trimethylidene-2-oxo-8-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[2-(4-hydroxyphenyl)acetyl]oxy}methyl)oxan-2-yl]oxy}-octahydroazuleno[4,5-b]furan-4-yl (2r,3s)-2-hydroxy-3-methylpentanoate)

INCHI for NP0145213 ((3ar,4r,6ar,8s,9ar,9br)-3,6,9-trimethylidene-2-oxo-8-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[2-(4-hydroxyphenyl)acetyl]oxy}methyl)oxan-2-yl]oxy}-octahydroazuleno[4,5-b]furan-4-yl (2r,3s)-2-hydroxy-3-methylpentanoate)

Structure for NP0145213 ((3ar,4r,6ar,8s,9ar,9br)-3,6,9-trimethylidene-2-oxo-8-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[2-(4-hydroxyphenyl)acetyl]oxy}methyl)oxan-2-yl]oxy}-octahydroazuleno[4,5-b]furan-4-yl (2r,3s)-2-hydroxy-3-methylpentanoate)

3D Structure for NP0145213 ((3ar,4r,6ar,8s,9ar,9br)-3,6,9-trimethylidene-2-oxo-8-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[2-(4-hydroxyphenyl)acetyl]oxy}methyl)oxan-2-yl]oxy}-octahydroazuleno[4,5-b]furan-4-yl (2r,3s)-2-hydroxy-3-methylpentanoate)