NP-MRD: Showing NP-Card for n-[2-({[(1s,4s,5r,6r,9r,10r,12r,14r)-6-(acetyloxy)-7-[(acetyloxy)methyl]-5-hydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl]oxy}carbonyl)phenyl]-2-aminobenzenecarboximidic acid (NP0281033)

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Record Information

Version

2.0

Created at

2022-09-09 07:08:33 UTC

Updated at

2022-09-09 07:08:33 UTC

NP-MRD ID

NP0281033

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[2-({[(1s,4s,5r,6r,9r,10r,12r,14r)-6-(acetyloxy)-7-[(acetyloxy)methyl]-5-hydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl]oxy}carbonyl)phenyl]-2-aminobenzenecarboximidic acid

Description

N-[2-({[(1S,4S,5R,6R,9R,10R,12R,14R)-6-(acetyloxy)-7-[(acetyloxy)methyl]-5-hydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]Pentadeca-2,7-dien-4-yl]oxy}carbonyl)phenyl]-2-aminobenzene-1-carboximidic acid belongs to the class of organic compounds known as tigliane and ingenane diterpenoids. These are diterpenoids containing the tigliane or ingenane carbon skeleton. The tigliane skeleton is a tetracyclic ring that consists of the 4/7/6/3 ring junction. It is derived from casbane by 6,10- and 5,14-cyclizations and is a framework of phorbol. The ingenane skeleton is derived by rearrangement of tigliane. n-[2-({[(1s,4s,5r,6r,9r,10r,12r,14r)-6-(acetyloxy)-7-[(acetyloxy)methyl]-5-hydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl]oxy}carbonyl)phenyl]-2-aminobenzenecarboximidic acid is found in Euphorbia cornigera. Based on a literature review very few articles have been published on N-[2-({[(1S,4S,5R,6R,9R,10R,12R,14R)-6-(acetyloxy)-7-[(acetyloxy)methyl]-5-hydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]Pentadeca-2,7-dien-4-yl]oxy}carbonyl)phenyl]-2-aminobenzene-1-carboximidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092209082D          

 49 54  0  0  1  0            999 V2000
    4.2049    3.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0732    4.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7126    4.7860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3020    4.5578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6626    4.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7943    3.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5944    2.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9458    2.1818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3226    1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8237    1.0416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7141    1.2397    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1689    0.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3684    0.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7218    0.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3378    1.6185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6589    2.0873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0865    1.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1232    3.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5108    1.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5773    1.0265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3227    0.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0016    1.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3892   -0.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2011   -1.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1346   -0.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8135   -0.0342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3863    3.1067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3437    3.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0360    4.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6089    4.3057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1861    0.4807    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6950   -0.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0111    0.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6593    0.7958    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6109    1.6194    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3484    1.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9952    1.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0508    0.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  2  0  0  0  0
 11  9  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 25 24  1  4  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 15 35  1  0  0  0  0
 11 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
  6 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 11 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
 45 44  1  6  0  0  0
 46 45  1  6  0  0  0
  8 46  1  0  0  0  0
 46 47  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
M  END

     RDKit          3D

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 43 80  1  0
 43 81  1  0
 42 78  1  1
 44 82  1  0
 44 83  1  0
 45 84  1  1
 46 85  1  1
  8 56  1  6
  7 55  1  0
  5 53  1  0
  5 54  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
 37 74  1  6
 40 75  1  0
 40 76  1  0
 40 77  1  0
 36 73  1  0
 15 61  1  6
 20 62  1  0
 21 63  1  0
 22 64  1  0
 23 65  1  0
 27 66  1  0
 29 67  1  0
 30 68  1  0
 31 69  1  0
 32 70  1  0
 34 71  1  0
 34 72  1  0
 14 58  1  0
 14 59  1  0
 14 60  1  0
 12 57  1  0
 48 86  1  0
 48 87  1  0
 48 88  1  0
 49 89  1  0
 49 90  1  0
 49 91  1  0
M  END


  Mrv1652309092209082D          

 49 54  0  0  1  0            999 V2000
    4.2049    3.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0732    4.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7126    4.7860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3020    4.5578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6626    4.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7943    3.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5944    2.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9458    2.1818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3226    1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8237    1.0416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7141    1.2397    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1689    0.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3684    0.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7218    0.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3378    1.6185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6589    2.0873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0865    1.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1530    0.9114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7654    2.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6989    3.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3778    3.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1232    3.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1897    2.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5108    1.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5773    1.0265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3227    0.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0016    1.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3892   -0.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7103   -0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7768   -1.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5222   -1.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2011   -1.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1346   -0.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8135   -0.0342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1187    1.8817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4493    2.3639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1211    2.7316    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3863    3.1067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3437    3.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0360    4.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6089    4.3057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1861    0.4807    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6950   -0.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0111    0.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6593    0.7958    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6109    1.6194    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3484    1.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9952    1.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0508    0.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  2  0  0  0  0
 11  9  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 25 24  1  4  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 15 35  1  0  0  0  0
 11 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
  6 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 11 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
 45 44  1  6  0  0  0
 46 45  1  6  0  0  0
  8 46  1  0  0  0  0
 46 47  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0281033

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1C[C@@H]2[C@H]([C@H]3C=C(COC(C)=O)[C@@H](OC(C)=O)[C@]4(O)[C@@H](OC(=O)C5=CC=CC=C5N=C(O)C5=CC=CC=C5N)C(C)=C[C@@]14C3=O)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C38H42N2O9/c1-19-17-37-20(2)15-27-30(36(27,5)6)26(31(37)43)16-23(18-47-21(3)41)33(48-22(4)42)38(37,46)32(19)49-35(45)25-12-8-10-14-29(25)40-34(44)24-11-7-9-13-28(24)39/h7-14,16-17,20,26-27,30,32-33,46H,15,18,39H2,1-6H3,(H,40,44)/t20-,26-,27-,30+,32+,33-,37+,38-/m1/s1

> <INCHI_KEY>
IGUIWIBWQPMETF-UVXGINEGSA-N

> <FORMULA>
C38H42N2O9

> <MOLECULAR_WEIGHT>
670.759

> <EXACT_MASS>
670.28903094

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
69.59424259415364

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[2-({[(1S,4S,5R,6R,9R,10R,12R,14R)-6-(acetyloxy)-7-[(acetyloxy)methyl]-5-hydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0^{1,5}.0^{10,12}]pentadeca-2,7-dien-4-yl]oxy}carbonyl)phenyl]-2-aminobenzene-1-carboximidic acid

> <JCHEM_LOGP>
4.660634217666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.13318333537679

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.541147144888234

> <JCHEM_PKA_STRONGEST_BASIC>
2.690394997837264

> <JCHEM_POLAR_SURFACE_AREA>
174.81

> <JCHEM_REFRACTIVITY>
183.1409000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[2-({[(1S,4S,5R,6R,9R,10R,12R,14R)-6-(acetyloxy)-7-[(acetyloxy)methyl]-5-hydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0^{1,5}.0^{10,12}]pentadeca-2,7-dien-4-yl]oxy}carbonyl)phenyl]-2-aminobenzenecarboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       7.849   6.441   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.603   7.961   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       8.797   8.934   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       6.164   8.508   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.970   7.535   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.216   6.015   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.710   5.538   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.365   4.073   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.202   3.168   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       7.138   1.944   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.066   2.314   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.049   1.072   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.554   1.482   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.347   0.526   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.497   3.021   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.230   3.896   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.161   3.236   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.286   1.701   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.429   4.111   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.305   5.646   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.572   6.521   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.963   5.861   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.087   4.326   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.820   3.451   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      -2.944   1.916   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      -4.336   1.256   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.603   2.131   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.460  -0.279   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.193  -1.154   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.317  -2.689   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.708  -3.349   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.975  -2.474   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.851  -0.939   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      -7.118  -0.064   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       3.955   3.513   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.705   4.413   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       3.959   5.099   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.588   5.799   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.508   7.337   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.800   8.175   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.137   8.037   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       5.947   0.897   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.031  -0.340   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.487   0.486   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.697   1.485   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.607   3.023   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.984   2.332   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      11.191   3.288   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      11.295   1.525   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   37                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   46                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   35   42                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   35                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   28   34                                                  
CONECT   34   33                                                            
CONECT   35   15   11   36   37                                             
CONECT   36   35                                                            
CONECT   37   35    6   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   11   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45    8   47                                                  
CONECT   47   46   45   48   49                                             
CONECT   48   47                                                            
CONECT   49   47                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  108    0
END

View in JSmol

Synonyms

Value	Source
N-[2-({[(1S,4S,5R,6R,9R,10R,12R,14R)-6-(acetyloxy)-7-[(acetyloxy)methyl]-5-hydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0,.0,]pentadeca-2,7-dien-4-yl]oxy}carbonyl)phenyl]-2-aminobenzene-1-carboximidate	Generator

Chemical Formula

C₃₈H₄₂N₂O₉

Average Mass

670.7590 Da

Monoisotopic Mass

670.28903 Da

IUPAC Name

N-[2-({[(1S,4S,5R,6R,9R,10R,12R,14R)-6-(acetyloxy)-7-[(acetyloxy)methyl]-5-hydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0^{1,5}.0^{10,12}]pentadeca-2,7-dien-4-yl]oxy}carbonyl)phenyl]-2-aminobenzene-1-carboximidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1C[C@@H]2[C@H]([C@H]3C=C(COC(C)=O)[C@@H](OC(C)=O)[C@]4(O)[C@@H](OC(=O)C5=CC=CC=C5N=C(O)C5=CC=CC=C5N)C(C)=C[C@@]14C3=O)C2(C)C

InChI Identifier

InChI=1S/C38H42N2O9/c1-19-17-37-20(2)15-27-30(36(27,5)6)26(31(37)43)16-23(18-47-21(3)41)33(48-22(4)42)38(37,46)32(19)49-35(45)25-12-8-10-14-29(25)40-34(44)24-11-7-9-13-28(24)39/h7-14,16-17,20,26-27,30,32-33,46H,15,18,39H2,1-6H3,(H,40,44)/t20-,26-,27-,30+,32+,33-,37+,38-/m1/s1

InChI Key

IGUIWIBWQPMETF-UVXGINEGSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Euphorbia cornigera	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tigliane and ingenane diterpenoids. These are diterpenoids containing the tigliane or ingenane carbon skeleton. The tigliane skeleton is a tetracyclic ring that consists of the 4/7/6/3 ring junction. It is derived from casbane by 6,10- and 5,14-cyclizations and is a framework of phorbol. The ingenane skeleton is derived by rearrangement of tigliane.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Tigliane and ingenane diterpenoids

Alternative Parents

Substituents

Ingenane diterpenoid
Benzoate ester
Benzoic acid or derivatives
Tricarboxylic acid or derivatives
Benzoyl
Aniline or substituted anilines
Monocyclic benzene moiety
Benzenoid
Tertiary alcohol
Amino acid or derivatives
Carboxylic acid ester
Ketone
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Amine
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Primary amine
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	4.66	ChemAxon
pKa (Strongest Acidic)	5.54	ChemAxon
pKa (Strongest Basic)	2.69	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	174.81 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	183.14 m³·mol⁻¹	ChemAxon
Polarizability	69.59 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	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

163185418

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[2-({[(1s,4s,5r,6r,9r,10r,12r,14r)-6-(acetyloxy)-7-[(acetyloxy)methyl]-5-hydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl]oxy}carbonyl)phenyl]-2-aminobenzenecarboximidic acid (NP0281033)

MOL for NP0281033 (n-[2-({[(1s,4s,5r,6r,9r,10r,12r,14r)-6-(acetyloxy)-7-[(acetyloxy)methyl]-5-hydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl]oxy}carbonyl)phenyl]-2-aminobenzenecarboximidic acid)

3D MOL for NP0281033 (n-[2-({[(1s,4s,5r,6r,9r,10r,12r,14r)-6-(acetyloxy)-7-[(acetyloxy)methyl]-5-hydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl]oxy}carbonyl)phenyl]-2-aminobenzenecarboximidic acid)

3D SDF for NP0281033 (n-[2-({[(1s,4s,5r,6r,9r,10r,12r,14r)-6-(acetyloxy)-7-[(acetyloxy)methyl]-5-hydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl]oxy}carbonyl)phenyl]-2-aminobenzenecarboximidic acid)

3D-SDF for NP0281033 (n-[2-({[(1s,4s,5r,6r,9r,10r,12r,14r)-6-(acetyloxy)-7-[(acetyloxy)methyl]-5-hydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl]oxy}carbonyl)phenyl]-2-aminobenzenecarboximidic acid)

PDB for NP0281033 (n-[2-({[(1s,4s,5r,6r,9r,10r,12r,14r)-6-(acetyloxy)-7-[(acetyloxy)methyl]-5-hydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl]oxy}carbonyl)phenyl]-2-aminobenzenecarboximidic acid)

3D PDB for NP0281033 (n-[2-({[(1s,4s,5r,6r,9r,10r,12r,14r)-6-(acetyloxy)-7-[(acetyloxy)methyl]-5-hydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl]oxy}carbonyl)phenyl]-2-aminobenzenecarboximidic acid)

SMILES for NP0281033 (n-[2-({[(1s,4s,5r,6r,9r,10r,12r,14r)-6-(acetyloxy)-7-[(acetyloxy)methyl]-5-hydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl]oxy}carbonyl)phenyl]-2-aminobenzenecarboximidic acid)

INCHI for NP0281033 (n-[2-({[(1s,4s,5r,6r,9r,10r,12r,14r)-6-(acetyloxy)-7-[(acetyloxy)methyl]-5-hydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl]oxy}carbonyl)phenyl]-2-aminobenzenecarboximidic acid)

Structure for NP0281033 (n-[2-({[(1s,4s,5r,6r,9r,10r,12r,14r)-6-(acetyloxy)-7-[(acetyloxy)methyl]-5-hydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl]oxy}carbonyl)phenyl]-2-aminobenzenecarboximidic acid)

3D Structure for NP0281033 (n-[2-({[(1s,4s,5r,6r,9r,10r,12r,14r)-6-(acetyloxy)-7-[(acetyloxy)methyl]-5-hydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl]oxy}carbonyl)phenyl]-2-aminobenzenecarboximidic acid)