NP-MRD: Showing NP-Card for methyl 4-{3,4,5-trihydroxy-8,8-dimethyl-6,17-dioxo-19-oxa-7,16-diazahexacyclo[9.6.1.1¹,⁴.0²,⁹.0³,⁷.0¹⁵,¹⁸]nonadeca-11,13,15(18)-trien-16-yl}butanoate (NP0241661)

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Record Information

Version

2.0

Created at

2022-09-07 01:47:55 UTC

Updated at

2022-09-07 01:47:55 UTC

NP-MRD ID

NP0241661

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 4-{3,4,5-trihydroxy-8,8-dimethyl-6,17-dioxo-19-oxa-7,16-diazahexacyclo[9.6.1.1¹,⁴.0²,⁹.0³,⁷.0¹⁵,¹⁸]nonadeca-11,13,15(18)-trien-16-yl}butanoate

Description

Methyl 4-{3,4,5-trihydroxy-8,8-dimethyl-6,17-dioxo-19-oxa-7,16-diazahexacyclo[9.6.1.1¹,⁴.0²,⁹.0³,⁷.0¹⁵,¹⁸]Nonadeca-11(18),12,14-trien-16-yl}butanoate belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. Based on a literature review very few articles have been published on methyl 4-{3,4,5-trihydroxy-8,8-dimethyl-6,17-dioxo-19-oxa-7,16-diazahexacyclo[9.6.1.1¹,⁴.0²,⁹.0³,⁷.0¹⁵,¹⁸]Nonadeca-11(18),12,14-trien-16-yl}butanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072203472D          

 33 38  0  0  0  0            999 V2000
    8.8983    3.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0797    3.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7592    2.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2573    2.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9406    2.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6201    1.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8015    1.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4810    1.1331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6780    0.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0812    1.5105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5155    0.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8187    0.6409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0402    0.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7939    1.0697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1977    0.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6166    0.7191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0440   -0.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2943   -1.0438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7822   -1.1290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3731   -1.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7078   -2.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7745   -2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1704   -1.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9968   -1.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6008   -1.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4313   -1.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9901   -0.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7273    0.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9070    0.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3373   -0.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0459   -0.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2700   -0.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4580   -0.3373    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  2  0  0  0  0
  3  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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
  8 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 11 30  1  0  0  0  0
 23 31  1  0  0  0  0
 11 31  1  0  0  0  0
 31 32  1  0  0  0  0
 19 32  1  0  0  0  0
 13 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END

     RDKit          3D

 59 64  0  0  0  0  0  0  0  0999 V2000
    7.3101    1.8984    2.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1612    2.0975    1.7868 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2035    1.1131    1.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4132    0.0102    2.1528 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9826    1.3422    0.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2167    0.6626   -0.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1480    0.7499   -1.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8798    0.2232   -1.2277 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7501    0.8826   -0.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9165    2.0480   -0.1159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4213    0.0284   -0.6426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1700    0.4418   -1.7853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0342    1.4290   -1.3263 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3130    2.6282   -1.2996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3026    1.5561   -2.1037 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6129    2.9338   -2.1639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3548    0.9317   -1.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6023    1.0035   -1.3550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6568    0.2424   -0.2157 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6161   -0.8878    0.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9900   -0.3638    2.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5525   -1.9876    0.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1419   -1.2994    0.6267 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9279   -2.3718   -0.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5810   -2.4054   -0.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0066   -3.5516   -1.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3292   -3.4894   -1.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0264   -2.3010   -1.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4411   -1.1234   -1.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1631   -1.2725   -1.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3717   -0.0292    0.4666 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4356    0.9648    0.0232 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5917    1.9895    0.9462 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1861    1.1161    3.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5264    2.8500    3.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2084    1.6498    1.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0679    1.0419    1.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9187    2.4458    0.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5093   -0.4121   -0.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1450    1.1164   -1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5587    0.3241   -2.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9866    1.8391   -1.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8872    3.3840   -1.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2806    1.1152   -3.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5280    3.1182   -1.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7315   -0.9730    2.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0828   -0.2953    2.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4042    0.6802    2.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0796   -2.9550    0.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7859   -1.9960   -0.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5017   -1.8726    0.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8916   -1.7256    1.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7343   -2.2820   -1.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1129   -3.3715    0.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5023   -4.5067   -1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8102   -4.3912   -2.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0395   -2.2328   -2.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8763    0.3106    1.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8296    1.9282    1.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  6
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 23 31  1  0
 31 32  1  0
 32 33  1  1
 29  8  1  0
 30 11  1  0
 31 11  1  0
 32 13  1  0
 32 19  1  0
 30 25  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
 14 43  1  0
 15 44  1  6
 16 45  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  1
 24 53  1  0
 24 54  1  0
 26 55  1  0
 27 56  1  0
 28 57  1  0
 31 58  1  1
 33 59  1  0
M  END


  Mrv1652309072203472D          

 33 38  0  0  0  0            999 V2000
    8.8983    3.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0797    3.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7592    2.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2573    2.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9406    2.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6201    1.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8015    1.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4810    1.1331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6780    0.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0812    1.5105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5155    0.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8187    0.6409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0402    0.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7939    1.0697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1977    0.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6166    0.7191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0440   -0.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2943   -1.0438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7822   -1.1290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3731   -1.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7078   -2.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7745   -2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1704   -1.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9968   -1.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6008   -1.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4313   -1.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9901   -0.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7273    0.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9070    0.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3373   -0.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0459   -0.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2700   -0.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4580   -0.3373    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  2  0  0  0  0
  3  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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
  8 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 11 30  1  0  0  0  0
 23 31  1  0  0  0  0
 11 31  1  0  0  0  0
 31 32  1  0  0  0  0
 19 32  1  0  0  0  0
 13 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0241661

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CCCN1C(=O)C23OC4(O)C(O)C(=O)N5C(C)(C)C(CC6=CC=CC1=C26)C3C45O

> <INCHI_IDENTIFIER>
InChI=1S/C23H26N2O8/c1-20(2)12-10-11-6-4-7-13-15(11)21(19(29)24(13)9-5-8-14(26)32-3)16(12)22(30)23(31,33-21)17(27)18(28)25(20)22/h4,6-7,12,16-17,27,30-31H,5,8-10H2,1-3H3

> <INCHI_KEY>
JOKHRCHQTQMREM-UHFFFAOYSA-N

> <FORMULA>
C23H26N2O8

> <MOLECULAR_WEIGHT>
458.467

> <EXACT_MASS>
458.168915805

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
45.9827900977961

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 4-{3,4,5-trihydroxy-8,8-dimethyl-6,17-dioxo-19-oxa-7,16-diazahexacyclo[9.6.1.1^{1,4}.0^{2,9}.0^{3,7}.0^{15,18}]nonadeca-11,13,15(18)-trien-16-yl}butanoate

> <JCHEM_LOGP>
-0.034869745333332564

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.44294847213122

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.427340712135871

> <JCHEM_PKA_STRONGEST_BASIC>
-4.479551389214831

> <JCHEM_POLAR_SURFACE_AREA>
136.84

> <JCHEM_REFRACTIVITY>
110.64780000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl 4-{3,4,5-trihydroxy-8,8-dimethyl-6,17-dioxo-19-oxa-7,16-diazahexacyclo[9.6.1.1^{1,4}.0^{2,9}.0^{3,7}.0^{15,18}]nonadeca-11,13,15(18)-trien-16-yl}butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      16.610   6.947   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      15.082   6.755   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      14.484   5.336   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      15.414   4.108   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      12.956   5.145   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.358   3.726   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.830   3.534   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      10.231   2.115   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       8.732   1.756   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       7.618   2.820   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       8.429   0.168   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       7.128   1.196   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.675   0.527   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.215   1.997   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.102   0.249   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.018   1.342   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.816  -1.306   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.416  -1.948   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0       5.193  -2.108   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       6.296  -3.274   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.055  -4.185   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.046  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.785  -2.673   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.327  -2.983   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.455  -1.881   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.005  -2.179   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.048  -1.032   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.558   0.439   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.026   0.782   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.963  -0.375   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.552  -1.149   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.104  -0.902   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.588  -0.630   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   29                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   30   31                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   15   32                                             
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   32                                                  
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   24   31                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28    8   30                                                  
CONECT   30   29   25   11                                                  
CONECT   31   23   11   32                                                  
CONECT   32   31   19   13   33                                             
CONECT   33   32                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   76    0
END

View in JSmol

Synonyms

Value	Source
Methyl 4-{3,4,5-trihydroxy-8,8-dimethyl-6,17-dioxo-19-oxa-7,16-diazahexacyclo[9.6.1.1,.0,.0,.0,]nonadeca-11(18),12,14-trien-16-yl}butanoic acid	Generator

Chemical Formula

C₂₃H₂₆N₂O₈

Average Mass

458.4670 Da

Monoisotopic Mass

458.16892 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)CCCN1C(=O)C23OC4(O)C(O)C(=O)N5C(C)(C)C(CC6=CC=CC1=C26)C3C45O

InChI Identifier

InChI=1S/C23H26N2O8/c1-20(2)12-10-11-6-4-7-13-15(11)21(19(29)24(13)9-5-8-14(26)32-3)16(12)22(30)23(31,33-21)17(27)18(28)25(20)22/h4,6-7,12,16-17,27,30-31H,5,8-10H2,1-3H3

InChI Key

JOKHRCHQTQMREM-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 naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthofurans

Sub Class

Not Available

Direct Parent

Naphthofurans

Alternative Parents

Substituents

Naphthofuran
Tetralin
Isoindolone
Pyrrolizidinone
Isoindole or derivatives
Isoindoline
Indole or derivatives
Pyrrolizidine
Fatty acid methyl ester
Fatty acid ester
Fatty acyl
Benzenoid
N-alkylpyrrolidine
2-pyrrolidone
Pyrrolidone
Methyl ester
Tetrahydrofuran
Tertiary carboxylic acid amide
Pyrrolidine
Secondary alcohol
Lactam
Hemiacetal
Carboxylic acid ester
Carboxamide group
Oxacycle
Azacycle
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Alkanolamine
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

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

163034280

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 4-{3,4,5-trihydroxy-8,8-dimethyl-6,17-dioxo-19-oxa-7,16-diazahexacyclo[9.6.1.1¹,⁴.0²,⁹.0³,⁷.0¹⁵,¹⁸]nonadeca-11,13,15(18)-trien-16-yl}butanoate (NP0241661)

MOL for NP0241661 (methyl 4-{3,4,5-trihydroxy-8,8-dimethyl-6,17-dioxo-19-oxa-7,16-diazahexacyclo[9.6.1.1¹,⁴.0²,⁹.0³,⁷.0¹⁵,¹⁸]nonadeca-11,13,15(18)-trien-16-yl}butanoate)

3D MOL for NP0241661 (methyl 4-{3,4,5-trihydroxy-8,8-dimethyl-6,17-dioxo-19-oxa-7,16-diazahexacyclo[9.6.1.1¹,⁴.0²,⁹.0³,⁷.0¹⁵,¹⁸]nonadeca-11,13,15(18)-trien-16-yl}butanoate)

3D SDF for NP0241661 (methyl 4-{3,4,5-trihydroxy-8,8-dimethyl-6,17-dioxo-19-oxa-7,16-diazahexacyclo[9.6.1.1¹,⁴.0²,⁹.0³,⁷.0¹⁵,¹⁸]nonadeca-11,13,15(18)-trien-16-yl}butanoate)

3D-SDF for NP0241661 (methyl 4-{3,4,5-trihydroxy-8,8-dimethyl-6,17-dioxo-19-oxa-7,16-diazahexacyclo[9.6.1.1¹,⁴.0²,⁹.0³,⁷.0¹⁵,¹⁸]nonadeca-11,13,15(18)-trien-16-yl}butanoate)

PDB for NP0241661 (methyl 4-{3,4,5-trihydroxy-8,8-dimethyl-6,17-dioxo-19-oxa-7,16-diazahexacyclo[9.6.1.1¹,⁴.0²,⁹.0³,⁷.0¹⁵,¹⁸]nonadeca-11,13,15(18)-trien-16-yl}butanoate)

3D PDB for NP0241661 (methyl 4-{3,4,5-trihydroxy-8,8-dimethyl-6,17-dioxo-19-oxa-7,16-diazahexacyclo[9.6.1.1¹,⁴.0²,⁹.0³,⁷.0¹⁵,¹⁸]nonadeca-11,13,15(18)-trien-16-yl}butanoate)

SMILES for NP0241661 (methyl 4-{3,4,5-trihydroxy-8,8-dimethyl-6,17-dioxo-19-oxa-7,16-diazahexacyclo[9.6.1.1¹,⁴.0²,⁹.0³,⁷.0¹⁵,¹⁸]nonadeca-11,13,15(18)-trien-16-yl}butanoate)

INCHI for NP0241661 (methyl 4-{3,4,5-trihydroxy-8,8-dimethyl-6,17-dioxo-19-oxa-7,16-diazahexacyclo[9.6.1.1¹,⁴.0²,⁹.0³,⁷.0¹⁵,¹⁸]nonadeca-11,13,15(18)-trien-16-yl}butanoate)

Structure for NP0241661 (methyl 4-{3,4,5-trihydroxy-8,8-dimethyl-6,17-dioxo-19-oxa-7,16-diazahexacyclo[9.6.1.1¹,⁴.0²,⁹.0³,⁷.0¹⁵,¹⁸]nonadeca-11,13,15(18)-trien-16-yl}butanoate)

3D Structure for NP0241661 (methyl 4-{3,4,5-trihydroxy-8,8-dimethyl-6,17-dioxo-19-oxa-7,16-diazahexacyclo[9.6.1.1¹,⁴.0²,⁹.0³,⁷.0¹⁵,¹⁸]nonadeca-11,13,15(18)-trien-16-yl}butanoate)