NP-MRD: Showing NP-Card for methyl 3-{2,5,11,24-tetrahydroxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-8,14,30-trioxo-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaen-7-yl}propanoate (NP0174556)

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Record Information

Version

2.0

Created at

2022-09-03 11:49:46 UTC

Updated at

2022-09-03 11:49:46 UTC

NP-MRD ID

NP0174556

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 3-{2,5,11,24-tetrahydroxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-8,14,30-trioxo-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaen-7-yl}propanoate

Description

Methyl 3-{2,5,11,24-tetrahydroxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-8,14,30-trioxo-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]Tritriaconta-2,5,11,18,20,23,25,27(31),32-nonaen-7-yl}propanoate belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. methyl 3-{2,5,11,24-tetrahydroxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-8,14,30-trioxo-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaen-7-yl}propanoate is found in Rubia yunnanensis. Methyl 3-{2,5,11,24-tetrahydroxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-8,14,30-trioxo-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]Tritriaconta-2,5,11,18,20,23,25,27(31),32-nonaen-7-yl}propanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241513512D          

 60 64  0  0  0  0            999 V2000
   -2.0216   -3.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3270   -2.7302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3653   -1.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0982   -1.5272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6708   -1.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7091   -0.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0145   -0.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7054   -0.6015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8503   -1.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1896   -1.9123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5909   -1.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6825   -2.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2312   -1.2645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9785   -1.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0026   -2.4320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115   -1.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1845   -1.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0158   -2.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8480   -1.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4084   -0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1784   -1.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7486   -0.4212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4801   -1.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1176   -1.1536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2478   -0.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673    0.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0684    1.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2225    1.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3598    1.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5321    1.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7682    1.5016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1643    0.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4598    2.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0605    2.8386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7061    2.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6651    3.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9928    2.2010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    2.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0982    3.3022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5393    2.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1956    2.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2385    3.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9734    3.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0163    4.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3242    4.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3671    5.6730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1020    6.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4107    4.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4536    3.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5433    1.1745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2937    0.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0866    0.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8504    0.9463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1002    0.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2913    0.5423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6964   -0.3546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8956   -0.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9170    0.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4255   -0.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8487   -2.3554    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  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
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 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
 21 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
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  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
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 45 48  1  0  0  0  0
 48 49  2  0  0  0  0
 42 49  1  0  0  0  0
 40 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
  7 52  1  0  0  0  0
 52 53  2  0  0  0  0
 30 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
 16 56  1  0  0  0  0
 56 57  1  0  0  0  0
 28 58  1  0  0  0  0
 58 59  2  0  0  0  0
 25 59  1  0  0  0  0
 23 60  2  0  0  0  0
 18 60  1  0  0  0  0
M  END

     RDKit          3D

112116  0  0  0  0  0  0  0  0999 V2000
    6.7641    7.2782   -0.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1118    6.0117   -0.8436 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9094    5.7894   -1.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3447    6.6676   -2.1518 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2760    4.4661   -1.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9282    4.4347   -2.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3880    2.9992   -1.7901 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1244    2.9289   -2.4518 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0974    2.3692   -2.1614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4775    1.4060   -2.9537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0999    2.6472   -1.1032 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1334    4.1064   -0.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9753    1.7707    0.0480 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9479    1.3441    0.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7869    1.6206    2.1845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1962    0.5834    0.6560 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2849    1.6564    0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6749    1.1330    0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6491    1.5319    1.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9127    0.9940    1.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1853   -0.0546    0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4657   -0.5808    0.5736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2472   -0.4302   -0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9965    0.1343   -0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6215   -1.6214   -1.3091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3890   -2.5310   -1.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3435   -3.3536   -0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0574   -3.9906    0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9933   -3.7484   -0.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0916   -2.9286   -1.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3843   -2.2978   -1.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5955   -3.9640   -0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0672   -2.7011    0.6098 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0618   -1.9139    1.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8757   -2.6416    2.0701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3649   -0.5416    1.4993 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9870   -0.1503    2.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9285   -3.0708    1.4439 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3221   -3.8056    2.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4334   -2.8650    1.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1767   -3.9420    1.1368 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202   -1.6234    1.0906 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8932   -0.5799    2.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1956   -1.0950   -0.2453 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1941   -0.2939   -0.8536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0508   -0.0881   -2.1183 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3472    0.2951   -0.1384 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6561    0.0976   -0.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9405   -1.3566   -1.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6138   -2.0215   -0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9333   -3.3696   -0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5895   -4.0894   -1.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8810   -5.4248   -1.3819 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9296   -3.4378   -2.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6074   -2.0804   -2.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1737    1.6608    0.2872 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8427    1.9951    1.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4617    2.6872   -0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7913    3.4456    0.4170 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6878    7.7413    0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8316    7.0557   -1.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2469    7.8613   -1.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9389    3.6327   -1.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1365    4.2276   -0.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2686    5.1350   -1.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0507    4.6065   -3.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1735    2.4057   -2.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1523    3.4305   -3.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1467    2.5166   -1.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2682    4.5975   -1.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0510    4.6338   -0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9321    4.1568    0.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0147    1.4128    0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1440    0.2396   -0.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0126    2.5614    0.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2550    2.0138    1.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3987    2.3454    1.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6394    1.3118    2.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7755   -1.3330   -0.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3313   -0.0056   -1.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1144   -3.6853    0.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2095   -4.6808    1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4338   -2.6203   -2.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3232   -1.7375   -2.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004241513512D          

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M  END
> <DATABASE_ID>
NP0174556

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CCC1NC(=O)C(C)NC(=O)C2CC3=CC=C(O)C(OC4=CC=C(CC(N(C)C(=O)C(C)NC(=O)C(CC5=CC=C(OC)C=C5)N(C)C1=O)C(=O)N2C)C=C4)=C3

> <INCHI_IDENTIFIER>
InChI=1S/C43H52N6O11/c1-24-38(52)46-31(17-19-37(51)59-7)42(56)47(3)32(20-26-8-13-29(58-6)14-9-26)40(54)45-25(2)41(55)49(5)34-21-27-10-15-30(16-11-27)60-36-23-28(12-18-35(36)50)22-33(39(53)44-24)48(4)43(34)57/h8-16,18,23-25,31-34,50H,17,19-22H2,1-7H3,(H,44,53)(H,45,54)(H,46,52)

> <INCHI_KEY>
LGZQUONMJBBEDW-UHFFFAOYSA-N

> <FORMULA>
C43H52N6O11

> <MOLECULAR_WEIGHT>
828.92

> <EXACT_MASS>
828.369406518

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
83.64166959449439

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 3-{24-hydroxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-2,5,8,11,14,30-hexaoxo-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-18,20,23(31),24,26,32-hexaen-7-yl}propanoate

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
1.2794414466666664

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.530461780116045

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.422770888867424

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3389973844037786

> <JCHEM_POLAR_SURFACE_AREA>
213.22

> <JCHEM_REFRACTIVITY>
216.51789999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-{24-hydroxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-2,5,8,11,14,30-hexaoxo-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-18,20,23(31),24,26,32-hexaen-7-yl}propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -3.774  -5.928   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.477  -5.096   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.549  -3.558   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.917  -2.851   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.252  -2.727   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.324  -1.189   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.027  -0.358   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       1.317  -1.123   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       1.587  -2.647   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.354  -3.570   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.970  -3.336   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.141  -4.867   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       4.165  -2.360   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       5.560  -3.000   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.605  -4.540   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.928  -2.273   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.811  -3.633   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.363  -3.995   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.050  -2.483   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.096  -1.399   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.533  -1.899   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      12.597  -0.786   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      12.096  -3.310   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      13.286  -2.153   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      13.529  -0.541   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.126   0.922   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.194   2.220   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.615   2.128   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.005   2.576   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.460   2.111   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       7.034   2.803   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       5.907   1.754   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.458   4.243   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       7.580   5.299   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       5.051   4.906   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.975   6.445   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0       3.720   4.109   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0       2.261   4.639   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.050   6.164   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.007   3.738   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.365   4.438   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.445   5.976   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.817   6.676   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.897   8.213   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.605   9.052   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -0.685  10.590   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -2.057  11.289   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.767   8.352   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.847   6.814   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0       1.014   2.192   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0       2.415   1.552   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -0.162   1.184   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -1.587   1.767   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       7.654   0.709   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       6.144   1.012   0.000  0.00  0.00           O+0
HETATM   56  N   UNK     0       6.900  -0.662   0.000  0.00  0.00           N+0
HETATM   57  C   UNK     0       5.405  -0.292   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      11.045   0.711   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      11.994  -0.482   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      10.918  -4.397   0.000  0.00  0.00           C+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   52                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   56                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   60                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   60                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   59                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   58                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   54                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   50                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   49                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   48                                                  
CONECT   46   45   47                                                       
CONECT   47   46                                                            
CONECT   48   45   49                                                       
CONECT   49   48   42                                                       
CONECT   50   40   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50    7   53                                                  
CONECT   53   52                                                            
CONECT   54   30   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   16   57                                                  
CONECT   57   56                                                            
CONECT   58   28   59                                                       
CONECT   59   58   25                                                       
CONECT   60   23   18                                                       
MASTER        0    0    0    0    0    0    0    0   60    0  128    0
END

View in JSmol

Synonyms

Value	Source
Methyl 3-{2,5,11,24-tetrahydroxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-8,14,30-trioxo-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2,.1,]tritriaconta-2,5,11,18,20,23,25,27(31),32-nonaen-7-yl}propanoic acid	Generator
Methyl 3-{2,5,11,24-tetrahydroxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-8,14,30-trioxo-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23,25,27(31),32-nonaen-7-yl}propanoic acid	Generator

Chemical Formula

C₄₃H₅₂N₆O₁₁

Average Mass

828.9200 Da

Monoisotopic Mass

828.36941 Da

IUPAC Name

methyl 3-{24-hydroxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-2,5,8,11,14,30-hexaoxo-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-18,20,23(31),24,26,32-hexaen-7-yl}propanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)CCC1NC(=O)C(C)NC(=O)C2CC3=CC=C(O)C(OC4=CC=C(CC(N(C)C(=O)C(C)NC(=O)C(CC5=CC=C(OC)C=C5)N(C)C1=O)C(=O)N2C)C=C4)=C3

InChI Identifier

InChI=1S/C43H52N6O11/c1-24-38(52)46-31(17-19-37(51)59-7)42(56)47(3)32(20-26-8-13-29(58-6)14-9-26)40(54)45-25(2)41(55)49(5)34-21-27-10-15-30(16-11-27)60-36-23-28(12-18-35(36)50)22-33(39(53)44-24)48(4)43(34)57/h8-16,18,23-25,31-34,50H,17,19-22H2,1-7H3,(H,44,53)(H,45,54)(H,46,52)

InChI Key

LGZQUONMJBBEDW-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

Species Name	Source	Reference
Rubia yunnanensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cyclic peptides

Alternative Parents

Substituents

Cyclic alpha peptide
Oxyneolignan skeleton
Macrolactam
Diaryl ether
Alpha-amino acid or derivatives
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Alkyl aryl ether
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Cyclic carboximidic acid
Methyl ester
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Lactam
Polyol
Monocarboxylic acid or derivatives
Propargyl-type 1,3-dipolar organic compound
Azacycle
Oxacycle
Organic 1,3-dipolar compound
Ether
Organoheterocyclic compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organopnictogen 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	3.03	ALOGPS
logP	1.28	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	8.42	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	213.22 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	216.52 m³·mol⁻¹	ChemAxon
Polarizability	83.64 Å³	ChemAxon
Number of Rings	5	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

75580660

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 3-{2,5,11,24-tetrahydroxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-8,14,30-trioxo-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaen-7-yl}propanoate (NP0174556)

MOL for NP0174556 (methyl 3-{2,5,11,24-tetrahydroxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-8,14,30-trioxo-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaen-7-yl}propanoate)

3D MOL for NP0174556 (methyl 3-{2,5,11,24-tetrahydroxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-8,14,30-trioxo-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaen-7-yl}propanoate)

3D SDF for NP0174556 (methyl 3-{2,5,11,24-tetrahydroxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-8,14,30-trioxo-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaen-7-yl}propanoate)

3D-SDF for NP0174556 (methyl 3-{2,5,11,24-tetrahydroxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-8,14,30-trioxo-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaen-7-yl}propanoate)

PDB for NP0174556 (methyl 3-{2,5,11,24-tetrahydroxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-8,14,30-trioxo-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaen-7-yl}propanoate)

3D PDB for NP0174556 (methyl 3-{2,5,11,24-tetrahydroxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-8,14,30-trioxo-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaen-7-yl}propanoate)

SMILES for NP0174556 (methyl 3-{2,5,11,24-tetrahydroxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-8,14,30-trioxo-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaen-7-yl}propanoate)

INCHI for NP0174556 (methyl 3-{2,5,11,24-tetrahydroxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-8,14,30-trioxo-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaen-7-yl}propanoate)

Structure for NP0174556 (methyl 3-{2,5,11,24-tetrahydroxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-8,14,30-trioxo-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaen-7-yl}propanoate)

3D Structure for NP0174556 (methyl 3-{2,5,11,24-tetrahydroxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-8,14,30-trioxo-22-oxa-3,6,9,12,15,29-hexaazatetracyclo[14.12.2.2¹⁸,²¹.1²³,²⁷]tritriaconta-2,5,11,18,20,23(31),24,26,32-nonaen-7-yl}propanoate)