NP-MRD: Showing NP-Card for (8alpha)-8-(Acetyloxy)-O2-deacetyl-8-deoxo-O2-(3-furanylcarbonyl)evonimine (NP0059638)

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Record Information

Version

2.0

Created at

2022-04-28 04:51:38 UTC

Updated at

2022-04-28 04:51:38 UTC

NP-MRD ID

NP0059638

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(8alpha)-8-(Acetyloxy)-O2-deacetyl-8-deoxo-O2-(3-furanylcarbonyl)evonimine

Description

(1R,3R,15R,18R,19S,20R,21R,22R,23S,24S,25R,26R)-20,22,23,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]Hexacosa-7(12),8,10-trien-19-yl furan-3-carboxylate belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. (8alpha)-8-(Acetyloxy)-O2-deacetyl-8-deoxo-O2-(3-furanylcarbonyl)evonimine is found in Tripterygium hypoglaucum and Tripterygium wilfordii Hook. . Based on a literature review very few articles have been published on (1R,3R,15R,18R,19S,20R,21R,22R,23S,24S,25R,26R)-20,22,23,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0¹,²¹.0³,²⁴.0⁷,¹²]Hexacosa-7(12),8,10-trien-19-yl furan-3-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282206512D          

 61 66  0  0  1  0            999 V2000
    0.5827    0.2018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3874    0.8804    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0234    1.4119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6993    0.8066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0307   -0.0553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8040    0.0308    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1387    0.8842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7210    1.6096    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9302    1.5684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2759    2.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7193    2.5866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4653    2.4252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5639    3.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3712    4.0994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3804    3.0618    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1335    2.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4740    1.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0638    1.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1195    0.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2871    0.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8623   -0.5305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3009    0.4574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2757    0.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8601    0.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5452    0.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4895    1.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7489    1.6827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5895    3.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9386    0.7838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5203    1.8391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1404    0.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9624    0.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1494   -0.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4430   -1.1505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7022   -1.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3665   -2.3836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4648   -2.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5901   -0.7637    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7851   -0.6275    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1186   -0.8780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0281   -1.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5735   -1.7297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8559   -0.8191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9787   -1.5870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4339   -2.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5590   -3.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2931   -2.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3217   -2.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7170   -3.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6448   -3.4118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2510   -3.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1667    0.9974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2312    1.5206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6825    1.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3189    2.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4783    0.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  2  3  1  0  0  0  0
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  6  0  0  0
  8 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 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  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
  2 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 18 27  1  0  0  0  0
 15 28  1  6  0  0  0
  7 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 32 36  2  0  0  0  0
  6 37  1  6  0  0  0
 37 38  1  0  0  0  0
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 38 40  1  0  0  0  0
  5 41  1  0  0  0  0
 41 42  1  0  0  0  0
  1 42  1  0  0  0  0
 42 43  1  1  0  0  0
 43 44  1  0  0  0  0
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 47 48  1  0  0  0  0
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  5 51  1  6  0  0  0
 51 52  1  0  0  0  0
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 53 55  1  0  0  0  0
  4 56  1  0  0  0  0
  1 56  1  0  0  0  0
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 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 58 60  1  0  0  0  0
  2 61  1  6  0  0  0
M  END

     RDKit          3D

108113  0  0  0  0  0  0  0  0999 V2000
   -4.1538    0.2566    4.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0182   -0.3944    2.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9932   -0.0991    1.9166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8660   -0.6792    0.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7236   -0.3432   -0.2262 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0761   -1.2555   -1.4408 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3374   -0.5698   -2.6277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5117   -0.6187   -3.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1844   -2.4450   -1.5511 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1371   -2.7446   -2.9580 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5429   -3.9189   -3.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4274   -4.0696   -4.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9943   -4.8177   -2.7673 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4655   -0.7632   -0.9336 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.2188    0.5322    2.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3259    1.6377    2.6424 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2962    2.6174    3.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
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 60105  1  0
 60106  1  0
 60107  1  0
 61108  1  0
M  END


  Mrv1652304282206512D          

 61 66  0  0  1  0            999 V2000
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  7 29  1  1  0  0  0
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 35 36  1  0  0  0  0
 32 36  2  0  0  0  0
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 37 38  1  0  0  0  0
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 41 42  1  0  0  0  0
  1 42  1  0  0  0  0
 42 43  1  1  0  0  0
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 58 59  2  0  0  0  0
 58 60  1  0  0  0  0
  2 61  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0059638

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1CCC2=C(C=CC=N2)C(=O)OC[C@]2(C)O[C@@]34[C@H](OC(C)=O)[C@@H]2[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]3(COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(=O)C2=COC=C2)[C@@H](OC1=O)[C@@]4(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C41H47NO19/c1-19-11-12-27-26(10-9-14-42-27)37(50)54-17-38(7)28-29(55-21(3)44)33(57-23(5)46)40(18-53-20(2)43)34(58-24(6)47)30(59-36(49)25-13-15-52-16-25)32(60-35(19)48)39(8,51)41(40,61-38)31(28)56-22(4)45/h9-10,13-16,19,28-34,51H,11-12,17-18H2,1-8H3/t19-,28+,29+,30-,31-,32-,33+,34+,38+,39-,40-,41-/m1/s1

> <INCHI_KEY>
QFIYSPKZWOALMZ-DEHZKUSHSA-N

> <FORMULA>
C41H47NO19

> <MOLECULAR_WEIGHT>
857.815

> <EXACT_MASS>
857.274228297

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
83.40130033442279

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3R,15R,18R,19S,20R,21R,22R,23S,24S,25R,26R)-20,22,23,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7(12),8,10-trien-19-yl furan-3-carboxylate

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
0.8530234403333333

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.735259041379905

> <JCHEM_PKA_STRONGEST_BASIC>
2.717392368866875

> <JCHEM_POLAR_SURFACE_AREA>
265.88999999999993

> <JCHEM_REFRACTIVITY>
196.007

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,15R,18R,19S,20R,21R,22R,23S,24S,25R,26R)-20,22,23,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0^{1,21}.0^{3,24}.0^{7,12}]hexacosa-7(12),8,10-trien-19-yl furan-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       1.088   0.377   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.723   1.643   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.910   2.636   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       3.172   1.506   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.791  -0.103   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.234   0.058   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.859   1.651   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.079   3.005   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.603   2.928   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.382   4.281   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.209   4.828   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       4.602   4.527   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.786   6.064   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.426   7.652   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.310   5.715   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.716   5.032   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.351   3.615   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.586   2.283   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.690   0.746   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.136   0.483   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.343  -0.990   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.295   0.854   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.381   0.649   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.072   0.068   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.351   0.926   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.247   2.463   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       8.865   3.141   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       6.700   7.300   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       7.352   1.463   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       9.087   1.898   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      10.305   3.433   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       9.595   0.279   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.130   0.148   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.479  -1.352   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      10.160  -2.148   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       8.996  -1.139   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.387  -1.505   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       6.911  -3.392   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       8.151  -4.449   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       6.468  -4.980   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.968  -1.425   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.466  -1.171   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -0.221  -1.639   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -1.919  -1.988   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -2.937  -3.229   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -3.464  -1.529   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       1.827  -2.962   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       0.810  -4.449   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       1.043  -6.070   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -0.547  -5.317   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.158  -2.153   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       4.334  -4.075   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       5.072  -5.612   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       6.804  -6.369   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       4.202  -7.001   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       2.178   1.862   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       0.432   2.838   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -1.274   2.888   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -1.884   1.261   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      -2.462   4.064   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -0.893   1.678   0.000  0.00  0.00           C+0
CONECT    1    2   42   56                                                  
CONECT    2    1    3   23   61                                             
CONECT    3    2    4                                                       
CONECT    4    3    5    9   56                                             
CONECT    5    4    6   41   51                                             
CONECT    6    5    7   37                                                  
CONECT    7    6    8   29                                                  
CONECT    8    7    9   12                                                  
CONECT    9    8    4   10   11                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    8   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   28                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   27                                                  
CONECT   19   18   20   24                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22    2                                                       
CONECT   24   19   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   18                                                       
CONECT   28   15                                                            
CONECT   29    7   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   36                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   32                                                       
CONECT   37    6   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41    5   42   47                                                  
CONECT   42   41    1   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   41   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51    5   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53                                                            
CONECT   56    4    1   57                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58                                                            
CONECT   61    2                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  132    0
END

View in JSmol

Synonyms

Value	Source
(1R,3R,15R,18R,19S,20R,21R,22R,23S,24S,25R,26R)-20,22,23,25-Tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.0,.0,.0,]hexacosa-7(12),8,10-trien-19-yl furan-3-carboxylic acid	Generator

Chemical Formula

C₄₁H₄₇NO₁₉

Average Mass

857.8150 Da

Monoisotopic Mass

857.27423 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1CCC2=C(C=CC=N2)C(=O)OC[C@]2(C)O[C@@]34[C@H](OC(C)=O)[C@@H]2[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]3(COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(=O)C2=COC=C2)[C@@H](OC1=O)[C@@]4(C)O

InChI Identifier

InChI=1S/C41H47NO19/c1-19-11-12-27-26(10-9-14-42-27)37(50)54-17-38(7)28-29(55-21(3)44)33(57-23(5)46)40(18-53-20(2)43)34(58-24(6)47)30(59-36(49)25-13-15-52-16-25)32(60-35(19)48)39(8,51)41(40,61-38)31(28)56-22(4)45/h9-10,13-16,19,28-34,51H,11-12,17-18H2,1-8H3/t19-,28+,29+,30-,31-,32-,33+,34+,38+,39-,40-,41-/m1/s1

InChI Key

QFIYSPKZWOALMZ-DEHZKUSHSA-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
Tripterygium hypoglaucum	Plant	KNApSAcK
Tripterygium wilfordii Hook.	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Sesquiterpenoid
Agarofuran
Furoic acid ester
Pyridine carboxylic acid
Furoic acid or derivatives
Furan-3-carboxylic acid ester
Furan-3-carboxylic acid or derivatives
Oxepane
Pyridine
Monosaccharide
Heteroaromatic compound
Tetrahydrofuran
Tertiary alcohol
Furan
Cyclic alcohol
Lactone
Carboxylic acid ester
Oxacycle
Azacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen 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	2.34	ALOGPS
logP	0.85	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	12.74	ChemAxon
pKa (Strongest Basic)	2.72	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	265.89 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	196.01 m³·mol⁻¹	ChemAxon
Polarizability	83.4 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162903125

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (8alpha)-8-(Acetyloxy)-O2-deacetyl-8-deoxo-O2-(3-furanylcarbonyl)evonimine (NP0059638)

MOL for NP0059638 ((8alpha)-8-(Acetyloxy)-O2-deacetyl-8-deoxo-O2-(3-furanylcarbonyl)evonimine)

3D MOL for NP0059638 ((8alpha)-8-(Acetyloxy)-O2-deacetyl-8-deoxo-O2-(3-furanylcarbonyl)evonimine)

3D SDF for NP0059638 ((8alpha)-8-(Acetyloxy)-O2-deacetyl-8-deoxo-O2-(3-furanylcarbonyl)evonimine)

3D-SDF for NP0059638 ((8alpha)-8-(Acetyloxy)-O2-deacetyl-8-deoxo-O2-(3-furanylcarbonyl)evonimine)

PDB for NP0059638 ((8alpha)-8-(Acetyloxy)-O2-deacetyl-8-deoxo-O2-(3-furanylcarbonyl)evonimine)

3D PDB for NP0059638 ((8alpha)-8-(Acetyloxy)-O2-deacetyl-8-deoxo-O2-(3-furanylcarbonyl)evonimine)

SMILES for NP0059638 ((8alpha)-8-(Acetyloxy)-O2-deacetyl-8-deoxo-O2-(3-furanylcarbonyl)evonimine)

INCHI for NP0059638 ((8alpha)-8-(Acetyloxy)-O2-deacetyl-8-deoxo-O2-(3-furanylcarbonyl)evonimine)

Structure for NP0059638 ((8alpha)-8-(Acetyloxy)-O2-deacetyl-8-deoxo-O2-(3-furanylcarbonyl)evonimine)

3D Structure for NP0059638 ((8alpha)-8-(Acetyloxy)-O2-deacetyl-8-deoxo-O2-(3-furanylcarbonyl)evonimine)