NP-MRD: Showing NP-Card for Tripterygiumine V (NP0086112)

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Record Information

Version

2.0

Created at

2022-04-29 06:28:51 UTC

Updated at

2022-04-29 06:28:51 UTC

NP-MRD ID

NP0086112

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Tripterygiumine V

Description

20,22,23,25-Tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-19,26-dihydroxy-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-15-yl benzoate belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Tripterygiumine V is found in Tripterygium wilfordii . Based on a literature review very few articles have been published on 20,22,23,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-19,26-dihydroxy-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-15-yl benzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292208282D          

 63 68  0  0  0  0            999 V2000
    2.0088    4.2233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1055    3.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2728    3.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6931    3.9103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5557    4.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3579    3.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1085    4.4306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6378    5.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4939    4.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9635    5.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7857    5.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1384    4.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6688    4.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8465    4.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5314    6.0645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9909    3.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3411    2.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2783    1.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0877    1.6230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6309    1.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3647    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660   -0.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0122    0.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218    4.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2751    4.9737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8693    2.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0421    2.1003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2395    1.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6468    0.9234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0494    0.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7643   -0.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6798   -0.5106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4763   -0.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6438   -1.0657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2693   -0.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5130    1.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2317    1.1043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9914    0.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7819    0.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3525   -0.0426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8036    0.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6003    0.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8062    1.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8818    1.2535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9359    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8652    1.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0387   -0.1044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1222    1.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5720    2.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5376    2.6763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0910    1.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0230    2.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4460    1.1156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9756    2.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3744    3.1604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173    3.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6922    3.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8682    4.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1499   -0.5787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1482   -1.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6561   -2.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5586   -2.2950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1523    2.9472    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
  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
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  8 15  2  0  0  0  0
  6 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
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
  6 24  1  0  0  0  0
  5 25  2  0  0  0  0
  3 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 33 34  2  0  0  0  0
 30 35  1  0  0  0  0
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 36 37  1  0  0  0  0
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 28 48  1  0  0  0  0
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 56 58  2  0  0  0  0
 42 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  2  0  0  0  0
 26 63  1  0  0  0  0
M  END

     RDKit          3D

112117  0  0  0  0  0  0  0  0999 V2000
   -4.2320    4.7703    2.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0902    3.9913    1.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9999    4.0675    2.1429 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4814    2.4533   -0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2101    1.0423   -0.0097 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5575    0.3785    0.0897 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0117    0.5928    1.4041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1559    1.2856    1.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6161    1.5037    3.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7862    1.7240    0.7584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6934   -1.0274   -0.3838 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0458   -1.2640   -0.7298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8897   -2.0964   -0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2834   -2.3004   -0.4646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3976   -2.6564    0.9116 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2890    1.0698   -3.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3882   -3.3141   -1.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0507   -1.0690    2.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0670    0.3879    2.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3125    2.0567   -1.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6066    3.3598    1.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
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 48100  1  0
 49101  1  0
M  END


  Mrv1652304292208282D          

 63 68  0  0  0  0            999 V2000
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    6.7857    5.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1384    4.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6688    4.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8465    4.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3525   -0.0426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6003    0.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8062    1.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8818    1.2535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9359    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8652    1.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0387   -0.1044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5720    2.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5376    2.6763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0910    1.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0230    2.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4460    1.1156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9756    2.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3744    3.1604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173    3.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  7  8  1  0  0  0  0
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 22 23  2  0  0  0  0
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  5 25  2  0  0  0  0
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 28 36  1  0  0  0  0
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 36 41  1  0  0  0  0
 30 41  1  0  0  0  0
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 28 48  1  0  0  0  0
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  2 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
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 51 53  2  0  0  0  0
 48 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  2  0  0  0  0
 42 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  2  0  0  0  0
 26 63  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0086112

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OCC12C(OC(C)=O)C(O)C3OC(=O)C(C)(CCC4=NC=CC=C4C(=O)OCC4(C)OC1(C(OC(C)=O)C4C(OC(C)=O)C2OC(C)=O)C3(C)O)OC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C43H49NO19/c1-21(45)55-20-42-34(59-24(4)48)30(50)33-41(8,54)43(42)32(58-23(3)47)29(31(57-22(2)46)35(42)60-25(5)49)40(7,63-43)19-56-37(52)27-15-12-18-44-28(27)16-17-39(6,38(53)61-33)62-36(51)26-13-10-9-11-14-26/h9-15,18,29-35,50,54H,16-17,19-20H2,1-8H3

> <INCHI_KEY>
KPIAOVGAHMZCMF-UHFFFAOYSA-N

> <FORMULA>
C43H49NO19

> <MOLECULAR_WEIGHT>
883.853

> <EXACT_MASS>
883.289878362

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
85.9763649417369

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
20,22,23,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-19,26-dihydroxy-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-7,9,11-trien-15-yl benzoate

> <ALOGPS_LOGP>
2.11

> <JCHEM_LOGP>
0.7314916069999978

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.317006692894871

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.562088494577988

> <JCHEM_PKA_STRONGEST_BASIC>
2.7148548361630724

> <JCHEM_POLAR_SURFACE_AREA>
272.97999999999996

> <JCHEM_REFRACTIVITY>
205.12460000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
20,22,23,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-19,26-dihydroxy-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-7,9,11-trien-15-yl benzoate

> <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       3.746   7.888   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.930   5.830   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.376   5.886   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.160   7.299   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.771   7.559   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.268   6.966   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       7.672   8.278   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       8.664   9.694   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.255   9.272   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.132  10.539   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.667  10.413   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.325   9.020   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.448   7.754   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.914   7.880   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.485  11.333   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       7.450   5.858   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.103   4.353   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.986   2.731   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       9.497   3.030   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      10.511   1.870   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.014   0.413   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.150  -0.140   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.489   1.273   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.557   8.687   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.236   9.306   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.623   4.503   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.086   3.907   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.314   3.093   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.207   1.724   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.959   0.187   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.293  -0.923   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.002  -0.953   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.489  -0.159   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.816  -1.971   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.505  -0.556   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.824   2.015   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.255   1.778   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       5.424   0.448   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.523   1.611   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.123  -0.369   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       3.367   0.629   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.854   0.985   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.238   2.462   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       7.303   2.249   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       9.325   1.530   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.831   2.701   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       9.676  -0.462   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       3.962   3.399   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.801   4.608   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       6.344   5.195   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       7.541   3.822   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       9.177   4.475   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       6.376   2.550   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       5.510   4.835   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       6.413   6.088   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       4.891   6.669   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       3.155   6.410   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       5.326   8.463   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       5.880  -1.066   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       5.900  -2.998   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       6.772  -4.406   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       4.810  -4.288   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       0.270   5.483   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   49                                                  
CONECT    3    2    4   26                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   25                                                  
CONECT    6    5    7   16   24                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   15                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15    8                                                            
CONECT   16    6   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18   33                                                  
CONECT   24    6                                                            
CONECT   25    5                                                            
CONECT   26    3   27   28   63                                             
CONECT   27   26                                                            
CONECT   28   26   29   36   48                                             
CONECT   29   28   30                                                       
CONECT   30   29   31   35   41                                             
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   23   34                                                  
CONECT   34   33                                                            
CONECT   35   30                                                            
CONECT   36   28   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   36   30   42                                                  
CONECT   42   41   43   59                                                  
CONECT   43   42   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   43   28   49   54                                             
CONECT   49   48    2   50                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   48   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56                                                            
CONECT   59   42   60                                                       
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60                                                            
CONECT   63   26                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  136    0
END

View in JSmol

Synonyms

Value	Source
20,22,23,25-Tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-19,26-dihydroxy-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-15-yl benzoic acid	Generator

Chemical Formula

C₄₃H₄₉NO₁₉

Average Mass

883.8530 Da

Monoisotopic Mass

883.28988 Da

IUPAC Name

20,22,23,25-tetrakis(acetyloxy)-21-[(acetyloxy)methyl]-19,26-dihydroxy-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-7,9,11-trien-15-yl benzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)OCC12C(OC(C)=O)C(O)C3OC(=O)C(C)(CCC4=NC=CC=C4C(=O)OCC4(C)OC1(C(OC(C)=O)C4C(OC(C)=O)C2OC(C)=O)C3(C)O)OC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C43H49NO19/c1-21(45)55-20-42-34(59-24(4)48)30(50)33-41(8,54)43(42)32(58-23(3)47)29(31(57-22(2)46)35(42)60-25(5)49)40(7,63-43)19-56-37(52)27-15-12-18-44-28(27)16-17-39(6,38(53)61-33)62-36(51)26-13-10-9-11-14-26/h9-15,18,29-35,50,54H,16-17,19-20H2,1-8H3

InChI Key

KPIAOVGAHMZCMF-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, 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 wilfordii	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
Benzoate ester
Pyridine carboxylic acid
Benzoic acid or derivatives
Benzoyl
Oxepane
Benzenoid
Pyridine
Monosaccharide
Monocyclic benzene moiety
Heteroaromatic compound
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Secondary 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	2.11	ALOGPS
logP	0.73	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	12.56	ChemAxon
pKa (Strongest Basic)	2.71	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	272.98 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	205.12 m³·mol⁻¹	ChemAxon
Polarizability	85.98 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

C00056249

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

163183980

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Tripterygiumine V (NP0086112)

MOL for NP0086112 (Tripterygiumine V)

3D MOL for NP0086112 (Tripterygiumine V)

3D SDF for NP0086112 (Tripterygiumine V)

3D-SDF for NP0086112 (Tripterygiumine V)

PDB for NP0086112 (Tripterygiumine V)

3D PDB for NP0086112 (Tripterygiumine V)

SMILES for NP0086112 (Tripterygiumine V)

INCHI for NP0086112 (Tripterygiumine V)

Structure for NP0086112 (Tripterygiumine V)

3D Structure for NP0086112 (Tripterygiumine V)