NP-MRD: Showing NP-Card for (+)-Strigone (NP0083657)

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Record Information

Version

2.0

Created at

2022-04-29 04:37:43 UTC

Updated at

2022-04-29 04:37:43 UTC

NP-MRD ID

NP0083657

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Strigone

Description

(+)-Strigone belongs to the class of organic compounds known as strigolactones. These are terpene lactones structurally characterized by the presence of an indeno[1,2-b]furan and a 2,5-dihydrofuran-2-one linked together to form a 3-methyl-5-{8-methyl-2-oxo-indeno[1,2-b]furan-3-ylidene]methoxy}-2,5-dihydrofuran-2-one skeleton. (+)-Strigone is found in Houttuynia cordata . (+)-Strigone was first documented in 2013 (PMID: 23290861). Based on a literature review very few articles have been published on (+)-Strigone.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292206372D          

 27 30  0  0  1  0            999 V2000
    5.6941    2.6589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4546    1.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0186    1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7792    0.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9758    0.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2999   -0.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2849   -0.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6512    1.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4118    0.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5869    0.8763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9292    0.3783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2523    0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4729    0.5796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8573    0.0968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3166    1.6557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9743    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0462    2.4352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4917    1.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9938    2.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3144    3.0573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1330    3.1597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5313    3.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3415    3.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9436    4.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4439    2.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6970    2.5576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1664    2.5097    0.0000 O   0  0  0  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  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  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
 10 14  1  6  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 16  1  0  0  0  0
 15 17  1  6  0  0  0
 15 18  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END

     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
    6.8745    1.1872   -0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7217    0.2952   -0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4304    0.6483   -0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -0.5304   -0.1505 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7692   -0.4106    1.0212 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9895   -1.5103    1.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6821   -1.3788    1.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3237   -2.3951    1.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1098   -3.5645    1.9298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5775   -1.8176    1.3276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4870   -0.4179    1.2597 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2683    0.1454    0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4258    0.7607   -0.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1106    0.0593   -0.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0387   -0.1676    0.8915 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9168    1.8710   -1.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1095    2.6124   -2.1039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3732    2.0854   -1.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0222    0.7030   -1.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7219    0.0946   -0.1644 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1927   -1.3634   -0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5051    0.7408    0.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4898   -1.5946   -0.0431 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7936   -1.1450   -0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8099   -1.8865   -0.1215 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2112    1.6737    0.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7259    0.5798   -0.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6249    1.9401   -1.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0949    1.6725   -0.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8630   -0.6767   -0.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4730   -2.4292    1.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7228    0.0963    2.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1835   -0.9123   -1.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7203    0.6922   -0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576    0.7575    1.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6857    2.5873   -2.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7212    2.6604   -0.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0770    0.7256   -1.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5088    0.0822   -2.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8321   -1.9334    0.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3131   -1.3285   -0.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8656   -1.7827   -1.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1203    1.7599    1.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5794    0.7446    0.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4213    0.0699    1.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0
 14 13  1  0
 13 12  2  0
 12 11  1  0
 11 10  1  0
 10  8  1  0
  8  9  2  0
  8  7  1  0
  7  6  2  0
  6  5  1  0
  5  4  1  0
  4 23  1  0
 23 24  1  0
 24 25  2  0
 24  2  1  0
  2  1  1  0
  2  3  2  0
 12 20  1  0
 20 21  1  6
 20 22  1  0
 20 19  1  0
 19 18  1  0
 18 16  1  0
 16 17  2  0
 11 15  1  0
  3  4  1  0
  7 15  1  0
 16 13  1  0
 15 35  1  1
 14 33  1  0
 14 34  1  0
 11 32  1  1
  6 31  1  0
  4 30  1  6
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
 21 40  1  0
 21 41  1  0
 21 42  1  0
 22 43  1  0
 22 44  1  0
 22 45  1  0
 19 38  1  0
 19 39  1  0
 18 36  1  0
 18 37  1  0
M  END


  Mrv1652304292206372D          

 27 30  0  0  1  0            999 V2000
    5.6941    2.6589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4546    1.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0186    1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7792    0.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9758    0.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2999   -0.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2849   -0.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6512    1.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4118    0.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5869    0.8763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9292    0.3783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2523    0.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4729    0.5796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8573    0.0968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3166    1.6557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9743    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0462    2.4352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4917    1.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9938    2.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3144    3.0573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1330    3.1597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5313    3.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3415    3.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9436    4.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4439    2.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6970    2.5576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1664    2.5097    0.0000 O   0  0  0  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  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  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
 10 14  1  6  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 16  1  0  0  0  0
 15 17  1  6  0  0  0
 15 18  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0083657

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12CC3=C([C@@]1([H])OC(=O)\C2=C\O[C@@H]1OC(=O)C(C)=C1)C(C)(C)CCC3=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H20O6/c1-9-6-14(24-17(9)21)23-8-12-10-7-11-13(20)4-5-19(2,3)15(11)16(10)25-18(12)22/h6,8,10,14,16H,4-5,7H2,1-3H3/b12-8+/t10-,14-,16+/m1/s1

> <INCHI_KEY>
HZXNZCJZYALICU-XNLQBRSGSA-N

> <FORMULA>
C19H20O6

> <MOLECULAR_WEIGHT>
344.363

> <EXACT_MASS>
344.125988364

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
35.200942696909294

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3E,3aR,8bS)-8,8-dimethyl-3-({[(2R)-4-methyl-5-oxo-2,5-dihydrofuran-2-yl]oxy}methylidene)-2H,3H,3aH,4H,5H,6H,7H,8H,8bH-indeno[1,2-b]furan-2,5-dione

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
2.9093733840000002

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.903506785515813

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.035184832136515

> <JCHEM_PKA_STRONGEST_BASIC>
-4.912872529799563

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
88.0435

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E,3aR,8bS)-8,8-dimethyl-3-({[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxy}methylidene)-3aH,4H,6H,7H,8bH-indeno[1,2-b]furan-2,5-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  O   UNK     0      10.629   4.963   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      10.182   3.490   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.235   2.366   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.788   0.892   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.288   0.542   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.893  -0.874   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.998  -0.299   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.682   3.140   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.235   1.666   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.696   1.636   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.468   0.706   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.204   1.587   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.749   1.082   0.000  0.00  0.00           O+0
HETATM   14  H   UNK     0       7.200   0.181   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0       6.191   3.091   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.419   4.020   0.000  0.00  0.00           C+0
HETATM   17  H   UNK     0       5.686   4.546   0.000  0.00  0.00           H+0
HETATM   18  C   UNK     0       4.651   3.060   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.722   4.288   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.320   5.707   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.848   5.898   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.592   7.247   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.104   6.956   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.228   8.009   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.295   5.428   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.901   4.774   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       9.644   4.685   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7    9                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    2    9   16                                                  
CONECT    9    8    5   10                                                  
CONECT   10    9   11   14   15                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12                                                            
CONECT   14   10                                                            
CONECT   15   10   16   17   18                                             
CONECT   16   15    8                                                       
CONECT   17   15                                                            
CONECT   18   15   12   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25   21                                                       
CONECT   27   25                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₂₀O₆

Average Mass

344.3630 Da

Monoisotopic Mass

344.12599 Da

IUPAC Name

(3E,3aR,8bS)-8,8-dimethyl-3-({[(2R)-4-methyl-5-oxo-2,5-dihydrofuran-2-yl]oxy}methylidene)-2H,3H,3aH,4H,5H,6H,7H,8H,8bH-indeno[1,2-b]furan-2,5-dione

Traditional Name

(3E,3aR,8bS)-8,8-dimethyl-3-({[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxy}methylidene)-3aH,4H,6H,7H,8bH-indeno[1,2-b]furan-2,5-dione

CAS Registry Number

Not Available

SMILES

[H][C@]12CC3=C([C@@]1([H])OC(=O)\C2=C\O[C@@H]1OC(=O)C(C)=C1)C(C)(C)CCC3=O

InChI Identifier

InChI=1S/C19H20O6/c1-9-6-14(24-17(9)21)23-8-12-10-7-11-13(20)4-5-19(2,3)15(11)16(10)25-18(12)22/h6,8,10,14,16H,4-5,7H2,1-3H3/b12-8+/t10-,14-,16+/m1/s1

InChI Key

HZXNZCJZYALICU-XNLQBRSGSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Houttuynia cordata	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as strigolactones. These are terpene lactones structurally characterized by the presence of an indeno[1,2-b]furan and a 2,5-dihydrofuran-2-one linked together to form a 3-methyl-5-{8-methyl-2-oxo-indeno[1,2-b]furan-3-ylidene]methoxy}-2,5-dihydrofuran-2-one skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Strigolactones

Alternative Parents

Substituents

Strigolactone
Cyclohexenone
2-furanone
Dicarboxylic acid or derivatives
Gamma butyrolactone
Dihydrofuran
Vinylogous ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Oxolane
Carboxylic acid ester
Ketone
Lactone
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Organic oxide
Aldehyde
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
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	2.17	ALOGPS
logP	2.91	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	13.04	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	78.9 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	88.04 m³·mol⁻¹	ChemAxon
Polarizability	35.2 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00052489

Chemspider ID

10373101

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23256101

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kisugi T, Xie X, Kim HI, Yoneyama K, Sado A, Akiyama K, Hayashi H, Uchida K, Yokota T, Nomura T, Yoneyama K: Strigone, isolation and identification as a natural strigolactone from Houttuynia cordata. Phytochemistry. 2013 Mar;87:60-4. doi: 10.1016/j.phytochem.2012.11.013. Epub 2013 Jan 3. [PubMed:23290861 ]

Showing NP-Card for (+)-Strigone (NP0083657)

MOL for NP0083657 ((+)-Strigone)

3D MOL for NP0083657 ((+)-Strigone)

3D SDF for NP0083657 ((+)-Strigone)

3D-SDF for NP0083657 ((+)-Strigone)

PDB for NP0083657 ((+)-Strigone)

3D PDB for NP0083657 ((+)-Strigone)

SMILES for NP0083657 ((+)-Strigone)

INCHI for NP0083657 ((+)-Strigone)

Structure for NP0083657 ((+)-Strigone)

3D Structure for NP0083657 ((+)-Strigone)