NP-MRD: Showing NP-Card for 3-(acetyloxy)-2-methyl-6-{2,7,9,11,13-pentahydroxy-5-methyl-3,18-dioxo-19-oxapentacyclo[8.8.1.0¹,¹⁰.0²,⁷.0¹²,¹⁷]nonadeca-4,12,14,16-tetraen-14-yl}oxan-4-yl 9-[(8-chloro-4,7-dihydroxy-2-oxochromen-3-yl)carbamoyl]nona-2,4,6,8-tetraenoate (NP0307569)

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Record Information

Version

2.0

Created at

2022-09-11 00:46:46 UTC

Updated at

2022-09-11 00:46:46 UTC

NP-MRD ID

NP0307569

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-(acetyloxy)-2-methyl-6-{2,7,9,11,13-pentahydroxy-5-methyl-3,18-dioxo-19-oxapentacyclo[8.8.1.0¹,¹⁰.0²,⁷.0¹²,¹⁷]nonadeca-4,12,14,16-tetraen-14-yl}oxan-4-yl 9-[(8-chloro-4,7-dihydroxy-2-oxochromen-3-yl)carbamoyl]nona-2,4,6,8-tetraenoate

Description

Simocyclinone D8 belongs to the class of organic compounds known as 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton. Simocyclinone D8 is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231520052D          

 66 73  0  0  0  0            999 V2000
   -2.0816   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5415   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7314   -0.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1913   -1.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4614   -1.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2715   -2.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5415   -2.8518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0015   -3.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2715   -4.2550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1913   -3.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3488   -3.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589   -3.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6990   -4.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091   -4.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0492   -4.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8593   -4.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3994   -5.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2096   -5.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4796   -4.4109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7497   -5.8141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5598   -5.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8298   -4.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2897   -4.2550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6400   -4.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9100   -3.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7201   -3.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2602   -4.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0704   -4.2550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9902   -5.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5303   -5.8141    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.1801   -5.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9100   -6.1260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0999   -6.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8298   -7.0614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8116   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6217   -1.6046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8918   -2.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7019   -2.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3517   -3.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6990   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2391   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0492   -0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193    0.2664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5893   -1.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294   -1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193   -1.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8593   -2.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5893   -3.3196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695   -2.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9395   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4796   -2.2282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7497   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4796   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294    0.4223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3994   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8593   -0.3573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8298   -0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091   -2.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2391   -2.8518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889   -2.3841    0.0000 O   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  2  0  0  0  0
 10  8  1  4  0  0  0
 10 11  2  0  0  0  0
 12 11  1  4  0  0  0
 12 13  2  0  0  0  0
 14 13  1  4  0  0  0
 14 15  2  0  0  0  0
 16 15  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  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
 22 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
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 21 33  1  0  0  0  0
 33 34  2  0  0  0  0
  6 35  1  0  0  0  0
  2 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
  4 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 57 59  1  0  0  0  0
 46 59  1  0  0  0  0
 52 59  1  0  0  0  0
 59 60  1  0  0  0  0
 55 61  1  0  0  0  0
 48 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 43 64  1  0  0  0  0
 64 65  2  0  0  0  0
 40 65  1  0  0  0  0
 65 66  1  0  0  0  0
M  END

     RDKit          3D

108115  0  0  0  0  0  0  0  0999 V2000
    0.1512    5.1415    0.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7692    3.8226    0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9776    3.6442    0.9211 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0665    2.6405    0.4172 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5996    1.3458    0.4643 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1891    0.5764   -0.6954 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3619    0.0251   -1.3875 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1936   -0.2870   -2.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0019   -0.0206   -3.1897 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0855   -0.8688   -3.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3558   -1.1908   -3.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0504   -1.9851   -3.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4467   -2.5895   -3.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5589   -2.6433   -2.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0959   -2.0679   -1.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3876   -0.7747    0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5983   -0.1121   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8135    0.1073   -1.3279 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5438    1.3019    1.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2307    1.0330    2.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1099    1.4007    3.9514 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0496    0.3915    3.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1534    0.0050    2.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9991   -0.6239    2.6147 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1510   -0.9959    1.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0827   -1.5791    2.0062 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5055    1.8034    1.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004231520052D          

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M  END
> <DATABASE_ID>
NP0307569

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(CC(OC(=O)C=CC=CC=CC=CC(=O)NC2=C(O)C3=CC=C(O)C(Cl)=C3OC2=O)C1OC(C)=O)C1=CC=C2C(=O)C34OC3(C(O)CC3(O)CC(C)=CC(=O)C43O)C(O)C2=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C46H42ClNO18/c1-20-16-29(51)45(61)43(60,18-20)19-30(52)44-41(58)33-24(40(57)46(44,45)66-44)13-12-23(36(33)55)27-17-28(38(21(2)62-27)63-22(3)49)64-32(54)11-9-7-5-4-6-8-10-31(53)48-35-37(56)25-14-15-26(50)34(47)39(25)65-42(35)59/h4-16,21,27-28,30,38,41,50,52,55-56,58,60-61H,17-19H2,1-3H3,(H,48,53)

> <INCHI_KEY>
PLEGMCYXNQPJNV-UHFFFAOYSA-N

> <FORMULA>
C46H42ClNO18

> <MOLECULAR_WEIGHT>
932.28

> <EXACT_MASS>
931.2090412

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
93.90178027458933

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(acetyloxy)-2-methyl-6-{2,7,9,11,13-pentahydroxy-5-methyl-3,18-dioxo-19-oxapentacyclo[8.8.1.0¹,¹⁰.0²,⁷.0¹²,¹⁷]nonadeca-4,12,14,16-tetraen-14-yl}oxan-4-yl 9-[(8-chloro-4,7-dihydroxy-2-oxo-2H-chromen-3-yl)carbamoyl]nona-2,4,6,8-tetraenoate

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
1.4917603720000003

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.57390809894022

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.223840594615157

> <JCHEM_PKA_STRONGEST_BASIC>
-3.37392520751325

> <JCHEM_POLAR_SURFACE_AREA>
305.51

> <JCHEM_REFRACTIVITY>
232.28480000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(acetyloxy)-2-methyl-6-{2,7,9,11,13-pentahydroxy-5-methyl-3,18-dioxo-19-oxapentacyclo[8.8.1.0¹,¹⁰.0²,⁷.0¹²,¹⁷]nonadeca-4,12,14,16-tetraen-14-yl}oxan-4-yl 9-[(8-chloro-4,7-dihydroxy-2-oxochromen-3-yl)carbamoyl]nona-2,4,6,8-tetraenoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0      -3.886  -0.085   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.878  -1.249   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.365  -0.958   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.357  -2.122   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.861  -3.577   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.373  -3.868   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.878  -5.323   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.869  -6.488   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.373  -7.943   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.357  -6.197   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.651  -7.361   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.163  -7.070   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.171  -8.234   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.684  -7.943   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.692  -9.107   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.204  -8.816   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.212  -9.980   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.725  -9.689   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      10.229  -8.234   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0      10.733 -10.853   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      12.245 -10.562   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.749  -9.107   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      11.741  -7.943   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      14.261  -8.816   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.765  -7.361   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.278  -7.070   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.286  -8.234   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      18.798  -7.943   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      16.782  -9.689   0.000  0.00  0.00           C+0
HETATM   30 Cl   UNK     0      17.790 -10.853   0.000  0.00  0.00          Cl+0
HETATM   31  C   UNK     0      15.269  -9.980   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      14.765 -11.435   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      13.253 -11.726   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      12.749 -13.181   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -3.382  -2.704   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.894  -2.995   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -5.398  -4.450   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -6.910  -4.741   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -4.390  -5.614   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.155  -1.831   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.659  -0.376   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.171  -0.085   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.180  -1.249   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.692  -0.958   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       6.196   0.497   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       6.700  -2.122   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       7.708  -3.286   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       6.196  -3.577   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       7.204  -4.741   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       6.700  -6.197   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       8.716  -4.450   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       9.220  -2.995   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      10.229  -4.159   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      10.733  -2.704   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      11.237  -1.249   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      10.229  -0.085   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       8.716  -0.376   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       7.708   0.788   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       8.212  -1.831   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       7.204  -0.667   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      12.749  -0.958   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       4.684  -3.868   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       4.180  -5.323   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0       3.676  -2.704   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       2.163  -2.995   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0       1.659  -4.450   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   35                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   40                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   35                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   33                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   31                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   24   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   21   34                                                  
CONECT   34   33                                                            
CONECT   35    6    2   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40    4   41   65                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   64                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48   59                                             
CONECT   47   46   48                                                       
CONECT   48   47   46   49   62                                             
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   53   54   59                                             
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   56   61                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   46   52   60                                             
CONECT   60   59                                                            
CONECT   61   55                                                            
CONECT   62   48   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   43   65                                                  
CONECT   65   64   40   66                                                  
CONECT   66   65                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  146    0
END

View in JSmol

Synonyms

Value	Source
3-(Acetyloxy)-2-methyl-6-{2,7,9,11,13-pentahydroxy-5-methyl-3,18-dioxo-19-oxapentacyclo[8.8.1.0¹,¹⁰.0²,⁷.0¹²,¹⁷]nonadeca-4,12(17),13,15-tetraen-14-yl}oxan-4-yl 9-[(8-chloro-4,7-dihydroxy-2-oxo-2H-chromen-3-yl)carbamoyl]nona-2,4,6,8-tetraenoic acid	Generator

Chemical Formula

C₄₆H₄₂ClNO₁₈

Average Mass

932.2800 Da

Monoisotopic Mass

931.20904 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1OC(CC(OC(=O)C=CC=CC=CC=CC(=O)NC2=C(O)C3=CC=C(O)C(Cl)=C3OC2=O)C1OC(C)=O)C1=CC=C2C(=O)C34OC3(C(O)CC3(O)CC(C)=CC(=O)C43O)C(O)C2=C1O

InChI Identifier

InChI=1S/C46H42ClNO18/c1-20-16-29(51)45(61)43(60,18-20)19-30(52)44-41(58)33-24(40(57)46(44,45)66-44)13-12-23(36(33)55)27-17-28(38(21(2)62-27)63-22(3)49)64-32(54)11-9-7-5-4-6-8-10-31(53)48-35-37(56)25-14-15-26(50)34(47)39(25)65-42(35)59/h4-16,21,27-28,30,38,41,50,52,55-56,58,60-61H,17-19H2,1-3H3,(H,48,53)

InChI Key

PLEGMCYXNQPJNV-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, 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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Hydroxycoumarins

Direct Parent

7-hydroxycoumarins

Alternative Parents

Substituents

4-hydroxycoumarin
7-hydroxycoumarin
Tetralin
1-benzopyran
Benzopyran
Aryl ketone
Aryl alkyl ketone
Cyclohexenone
Oxepane
Pyranone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Aryl halide
Aryl chloride
Pyran
Fatty acyl
Benzenoid
Dicarboxylic acid or derivatives
Oxane
Cyclic alcohol
Tertiary alcohol
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Vinylogous acid
Heteroaromatic compound
Ketone
Carboxylic acid ester
Lactone
Secondary alcohol
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Dialkyl ether
Organic 1,3-dipolar compound
Oxirane
Ether
Propargyl-type 1,3-dipolar organic compound
Polyol
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Organic oxygen compound
Alcohol
Organooxygen compound
Organohalogen compound
Organochloride
Organonitrogen compound
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	3.23	ALOGPS
logP	1.49	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	5.22	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	305.51 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	232.28 m³·mol⁻¹	ChemAxon
Polarizability	93.9 Å³	ChemAxon
Number of Rings	8	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

76168195

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-(acetyloxy)-2-methyl-6-{2,7,9,11,13-pentahydroxy-5-methyl-3,18-dioxo-19-oxapentacyclo[8.8.1.0¹,¹⁰.0²,⁷.0¹²,¹⁷]nonadeca-4,12,14,16-tetraen-14-yl}oxan-4-yl 9-[(8-chloro-4,7-dihydroxy-2-oxochromen-3-yl)carbamoyl]nona-2,4,6,8-tetraenoate (NP0307569)

MOL for NP0307569 (3-(acetyloxy)-2-methyl-6-{2,7,9,11,13-pentahydroxy-5-methyl-3,18-dioxo-19-oxapentacyclo[8.8.1.0¹,¹⁰.0²,⁷.0¹²,¹⁷]nonadeca-4,12,14,16-tetraen-14-yl}oxan-4-yl 9-[(8-chloro-4,7-dihydroxy-2-oxochromen-3-yl)carbamoyl]nona-2,4,6,8-tetraenoate)

3D MOL for NP0307569 (3-(acetyloxy)-2-methyl-6-{2,7,9,11,13-pentahydroxy-5-methyl-3,18-dioxo-19-oxapentacyclo[8.8.1.0¹,¹⁰.0²,⁷.0¹²,¹⁷]nonadeca-4,12,14,16-tetraen-14-yl}oxan-4-yl 9-[(8-chloro-4,7-dihydroxy-2-oxochromen-3-yl)carbamoyl]nona-2,4,6,8-tetraenoate)

3D SDF for NP0307569 (3-(acetyloxy)-2-methyl-6-{2,7,9,11,13-pentahydroxy-5-methyl-3,18-dioxo-19-oxapentacyclo[8.8.1.0¹,¹⁰.0²,⁷.0¹²,¹⁷]nonadeca-4,12,14,16-tetraen-14-yl}oxan-4-yl 9-[(8-chloro-4,7-dihydroxy-2-oxochromen-3-yl)carbamoyl]nona-2,4,6,8-tetraenoate)

3D-SDF for NP0307569 (3-(acetyloxy)-2-methyl-6-{2,7,9,11,13-pentahydroxy-5-methyl-3,18-dioxo-19-oxapentacyclo[8.8.1.0¹,¹⁰.0²,⁷.0¹²,¹⁷]nonadeca-4,12,14,16-tetraen-14-yl}oxan-4-yl 9-[(8-chloro-4,7-dihydroxy-2-oxochromen-3-yl)carbamoyl]nona-2,4,6,8-tetraenoate)

PDB for NP0307569 (3-(acetyloxy)-2-methyl-6-{2,7,9,11,13-pentahydroxy-5-methyl-3,18-dioxo-19-oxapentacyclo[8.8.1.0¹,¹⁰.0²,⁷.0¹²,¹⁷]nonadeca-4,12,14,16-tetraen-14-yl}oxan-4-yl 9-[(8-chloro-4,7-dihydroxy-2-oxochromen-3-yl)carbamoyl]nona-2,4,6,8-tetraenoate)

3D PDB for NP0307569 (3-(acetyloxy)-2-methyl-6-{2,7,9,11,13-pentahydroxy-5-methyl-3,18-dioxo-19-oxapentacyclo[8.8.1.0¹,¹⁰.0²,⁷.0¹²,¹⁷]nonadeca-4,12,14,16-tetraen-14-yl}oxan-4-yl 9-[(8-chloro-4,7-dihydroxy-2-oxochromen-3-yl)carbamoyl]nona-2,4,6,8-tetraenoate)

SMILES for NP0307569 (3-(acetyloxy)-2-methyl-6-{2,7,9,11,13-pentahydroxy-5-methyl-3,18-dioxo-19-oxapentacyclo[8.8.1.0¹,¹⁰.0²,⁷.0¹²,¹⁷]nonadeca-4,12,14,16-tetraen-14-yl}oxan-4-yl 9-[(8-chloro-4,7-dihydroxy-2-oxochromen-3-yl)carbamoyl]nona-2,4,6,8-tetraenoate)

INCHI for NP0307569 (3-(acetyloxy)-2-methyl-6-{2,7,9,11,13-pentahydroxy-5-methyl-3,18-dioxo-19-oxapentacyclo[8.8.1.0¹,¹⁰.0²,⁷.0¹²,¹⁷]nonadeca-4,12,14,16-tetraen-14-yl}oxan-4-yl 9-[(8-chloro-4,7-dihydroxy-2-oxochromen-3-yl)carbamoyl]nona-2,4,6,8-tetraenoate)

Structure for NP0307569 (3-(acetyloxy)-2-methyl-6-{2,7,9,11,13-pentahydroxy-5-methyl-3,18-dioxo-19-oxapentacyclo[8.8.1.0¹,¹⁰.0²,⁷.0¹²,¹⁷]nonadeca-4,12,14,16-tetraen-14-yl}oxan-4-yl 9-[(8-chloro-4,7-dihydroxy-2-oxochromen-3-yl)carbamoyl]nona-2,4,6,8-tetraenoate)

3D Structure for NP0307569 (3-(acetyloxy)-2-methyl-6-{2,7,9,11,13-pentahydroxy-5-methyl-3,18-dioxo-19-oxapentacyclo[8.8.1.0¹,¹⁰.0²,⁷.0¹²,¹⁷]nonadeca-4,12,14,16-tetraen-14-yl}oxan-4-yl 9-[(8-chloro-4,7-dihydroxy-2-oxochromen-3-yl)carbamoyl]nona-2,4,6,8-tetraenoate)