NP-MRD: Showing NP-Card for Achyrodimer E (NP0078271)

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Record Information

Version

2.0

Created at

2022-04-28 23:21:59 UTC

Updated at

2022-04-28 23:21:59 UTC

NP-MRD ID

NP0078271

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Achyrodimer E

Description

(1R,6S,7R,8R)-5-methoxy-8-(4-methoxy-2-oxo-2H-pyran-6-yl)-7-(4-{[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-1-[(E)-2-(4-{[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]-2-oxabicyclo[4.2.0]Oct-4-en-3-one belongs to the class of organic compounds known as kavalactones. These are lactones, which is structurally characterized by a benzene ring and a pyranone moiety, linked to each other to form a 4-methoxy-6-(2-phenylethyl)-2H-pyran-2-one skeleton. Achyrodimer E is found in Achyrocline bogotensis (HBK.) DC. Based on a literature review very few articles have been published on (1R,6S,7R,8R)-5-methoxy-8-(4-methoxy-2-oxo-2H-pyran-6-yl)-7-(4-{[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-1-[(E)-2-(4-{[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]-2-oxabicyclo[4.2.0]Oct-4-en-3-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292201222D          

 58 64  0  0  1  0            999 V2000
   -0.2615   -0.1510    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2615   -0.9760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5635   -0.9760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5635   -0.1510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2780    0.2615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924   -0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7069    0.2615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780   -1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780   -2.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5635   -2.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3500    0.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9333    1.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7198    2.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0771    2.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2906    3.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2927    3.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0896    3.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3032    2.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0792    4.4168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6626    5.0002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4491    5.7971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0324    6.3804    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8293    6.1669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0428    5.3700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4595    4.7867    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6730    3.9898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8397    5.1565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4127    6.7503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8189    7.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4023    7.7607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8449   -1.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6314   -2.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2147   -2.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0116   -2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2251   -1.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6418   -1.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5950   -3.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3919   -3.0959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9752   -3.6793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7721   -3.4657    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9856   -2.6689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4023   -2.0855    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6054   -2.2990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0220   -1.7157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6158   -1.2886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7825   -2.4553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3555   -4.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1524   -3.8356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8449    0.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6314    1.2293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2147    1.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0012    2.6095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0116    1.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2251    0.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6418    0.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0220    0.5887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2355   -0.2082    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
  1  4  1  0  0  0  0
  4  5  1  0  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  2  0  0  0  0
  3  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  1  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  1  0  0  0
 25 28  1  1  0  0  0
 24 29  1  1  0  0  0
 23 30  1  1  0  0  0
 30 31  1  0  0  0  0
  2 32  1  1  0  0  0
 32 33  2  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
 32 37  1  0  0  0  0
 35 38  1  0  0  0  0
 39 38  1  1  0  0  0
 39 40  1  0  0  0  0
 40 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
 39 44  1  0  0  0  0
 44 45  1  1  0  0  0
 43 46  1  1  0  0  0
 42 47  1  1  0  0  0
 41 48  1  6  0  0  0
 48 49  1  0  0  0  0
  1 50  1  1  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 50 56  2  0  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  END

     RDKit          3D

102108  0  0  0  0  0  0  0  0999 V2000
   -1.8257    2.8686   -5.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0570    2.0336   -4.8587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4009    2.7237   -3.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3867    3.7147   -4.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0953    4.4773   -3.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8752    5.4524   -3.3996 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249    4.1407   -1.8111 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0411    3.1324   -1.3439 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7526    2.2359   -0.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9757    1.8547   -0.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7904    0.9757    0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0808    0.7012   -0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9352   -0.1500    0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5192   -0.7440    1.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3071   -1.5836    2.2827 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5993   -1.9755    1.9799 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7025   -3.3570    1.7532 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8980   -3.7468    1.2128 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7998   -3.6190   -0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0017   -4.0047   -0.8528 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0311   -2.9002    1.6855 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3144   -1.8074    0.8618 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7803   -2.4253    3.0920 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8476   -1.5974    3.4578 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4251   -1.6316   -0.7153 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6601   -3.4263    1.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9355   -2.3361    1.9489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3414   -4.3072   -0.7387 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0619   -4.0375   -1.9061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9454   -4.6461   -1.1264 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7207   -4.3856   -2.5017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8533   -3.9887   -0.3794 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.5144    3.4407   -5.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9333   -0.3431    0.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0395   -1.5081    1.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6069   -2.5657   -0.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0096   -4.3144   -0.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1105   -4.9770   -0.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9478   -3.5392    1.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0957   -2.0146    0.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7321   -3.3071    3.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7009   -0.6678    3.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9893   -1.2029    0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7543   -2.2044   -0.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3106   -4.2624    1.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5410   -3.8153    0.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3283   -1.6271    1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8309   -5.2320   -0.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2281   -4.8346   -2.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7666   -5.7616   -1.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9274   -5.1946   -3.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5872   -4.6227    0.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8739   -3.8700   -0.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0078271

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=O)OC(=C1)[C@@H]1[C@@H]([C@H]2C(OC)=CC(=O)O[C@@]12\C=C\C1=CC=C(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C=C1)C1=CC=C(O[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C40H44O18/c1-51-22-13-24(55-27(43)14-22)31-29(19-5-9-21(10-6-19)54-39-37(50)35(48)33(46)26(17-42)57-39)30-23(52-2)15-28(44)58-40(30,31)12-11-18-3-7-20(8-4-18)53-38-36(49)34(47)32(45)25(16-41)56-38/h3-15,25-26,29-39,41-42,45-50H,16-17H2,1-2H3/b12-11+/t25-,26+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39-,40+/m0/s1

> <INCHI_KEY>
QSUGKMAXQFCARZ-JYHYBLPFSA-N

> <FORMULA>
C40H44O18

> <MOLECULAR_WEIGHT>
812.774

> <EXACT_MASS>
812.252764577

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
79.81920697213509

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,6S,7R,8R)-5-methoxy-8-(4-methoxy-2-oxo-2H-pyran-6-yl)-7-(4-{[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-1-[(E)-2-(4-{[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]-2-oxabicyclo[4.2.0]oct-4-en-3-one

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
-1.1220749376666668

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.421312841034847

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.899111777766795

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343686494

> <JCHEM_POLAR_SURFACE_AREA>
269.82

> <JCHEM_REFRACTIVITY>
199.27700000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,6S,7R,8R)-5-methoxy-8-(4-methoxy-6-oxopyran-2-yl)-7-(4-{[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-1-[(E)-2-(4-{[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]-2-oxabicyclo[4.2.0]oct-4-en-3-one

> <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  C   UNK     0      -0.488  -0.282   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.488  -1.822   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.052  -1.822   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.052  -0.282   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.386   0.488   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.719  -0.282   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.053   0.488   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.719  -1.822   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.386  -2.592   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.386  -4.132   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.052  -4.902   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.653   1.206   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.742   2.295   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.344   3.782   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.144   4.181   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.542   5.668   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.546   6.757   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.034   6.359   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.433   4.871   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.148   8.245   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.237   9.334   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.838  10.821   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.927  11.910   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.415  11.512   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.813  10.024   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.724   8.935   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.123   7.448   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.301   9.625   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.504  12.601   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.529  13.398   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.618  14.487   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.577  -2.911   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.179  -4.398   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.267  -5.487   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.755  -5.089   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.154  -3.601   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.065  -2.512   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -4.844  -6.178   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -6.331  -5.779   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -7.420  -6.868   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -8.908  -6.469   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -9.307  -4.982   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -8.218  -3.893   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -6.730  -4.292   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -5.641  -3.203   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -8.616  -2.405   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0     -10.794  -4.583   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -9.997  -7.558   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0     -11.484  -7.160   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -1.577   0.807   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -1.179   2.295   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -2.267   3.384   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -1.869   4.871   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -3.755   2.985   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -4.154   1.497   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -3.065   0.409   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -5.641   1.099   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -6.040  -0.389   0.000  0.00  0.00           C+0
CONECT    1    2    4   50                                                  
CONECT    2    1    3   32                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    1    5   12                                             
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8    3   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    4   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   17   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   30                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26   28                                                  
CONECT   26   25   21   27                                                  
CONECT   27   26                                                            
CONECT   28   25                                                            
CONECT   29   24                                                            
CONECT   30   23   31                                                       
CONECT   31   30                                                            
CONECT   32    2   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   38                                                  
CONECT   36   35   37                                                       
CONECT   37   36   32                                                       
CONECT   38   35   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   48                                                  
CONECT   42   41   43   47                                                  
CONECT   43   42   44   46                                                  
CONECT   44   43   39   45                                                  
CONECT   45   44                                                            
CONECT   46   43                                                            
CONECT   47   42                                                            
CONECT   48   41   49                                                       
CONECT   49   48                                                            
CONECT   50    1   51   56                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55   50                                                       
CONECT   57   55   58                                                       
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  128    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₄₄O₁₈

Average Mass

812.7740 Da

Monoisotopic Mass

812.25276 Da

IUPAC Name

Traditional Name

(1R,6S,7R,8R)-5-methoxy-8-(4-methoxy-6-oxopyran-2-yl)-7-(4-{[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-1-[(E)-2-(4-{[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethenyl]-2-oxabicyclo[4.2.0]oct-4-en-3-one

CAS Registry Number

Not Available

SMILES

COC1=CC(=O)OC(=C1)[C@@H]1[C@@H]([C@H]2C(OC)=CC(=O)O[C@@]12\C=C\C1=CC=C(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C=C1)C1=CC=C(O[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C=C1

InChI Identifier

InChI=1S/C40H44O18/c1-51-22-13-24(55-27(43)14-22)31-29(19-5-9-21(10-6-19)54-39-37(50)35(48)33(46)26(17-42)57-39)30-23(52-2)15-28(44)58-40(30,31)12-11-18-3-7-20(8-4-18)53-38-36(49)34(47)32(45)25(16-41)56-38/h3-15,25-26,29-39,41-42,45-50H,16-17H2,1-2H3/b12-11+/t25-,26+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39-,40+/m0/s1

InChI Key

QSUGKMAXQFCARZ-JYHYBLPFSA-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
Achyrocline bogotensis (HBK.) DC.	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as kavalactones. These are lactones, which is structurally characterized by a benzene ring and a pyranone moiety, linked to each other to form a 4-methoxy-6-(2-phenylethyl)-2H-pyran-2-one skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Kavalactones

Sub Class

Not Available

Direct Parent

Kavalactones

Alternative Parents

Substituents

Kavalactone
Phenolic glycoside
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Phenoxy compound
Styrene
Phenol ether
Pyranone
Dihydropyranone
Alkyl aryl ether
Fatty acyl
Benzenoid
Pyran
Oxane
Monosaccharide
Monocyclic benzene moiety
Heteroaromatic compound
Vinylogous ester
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
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	1.53	ALOGPS
logP	-1.1	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	11.9	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	269.82 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	199.28 m³·mol⁻¹	ChemAxon
Polarizability	79.82 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162928892

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Achyrodimer E (NP0078271)

MOL for NP0078271 (Achyrodimer E)

3D MOL for NP0078271 (Achyrodimer E)

3D SDF for NP0078271 (Achyrodimer E)

3D-SDF for NP0078271 (Achyrodimer E)

PDB for NP0078271 (Achyrodimer E)

3D PDB for NP0078271 (Achyrodimer E)

SMILES for NP0078271 (Achyrodimer E)

INCHI for NP0078271 (Achyrodimer E)

Structure for NP0078271 (Achyrodimer E)

3D Structure for NP0078271 (Achyrodimer E)