NP-MRD: Showing NP-Card for milnamide C (NP0038994)

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Record Information

Version

2.0

Created at

2021-06-20 21:32:52 UTC

Updated at

2021-06-30 00:12:05 UTC

NP-MRD ID

NP0038994

Secondary Accession Numbers

None

Natural Product Identification

Common Name

milnamide C

Provided By

JEOL Database JEOL Logo

Description

(+)-Milnamide C belongs to the class of organic compounds known as beta carbolines. Beta carbolines are compounds containing a 9H-pyrido[3,4-b]indole moiety. milnamide C is found in Auletta sp. milnamide C was first documented in 2004 (PMID: 14986973). Based on a literature review very few articles have been published on (+)-Milnamide C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123323D          

 84 86  0  0  0  0            999 V2000
    4.4930   -2.5649    0.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7056   -1.6959   -0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5782   -2.0380   -0.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8087   -3.3344   -0.8306 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2250   -3.8000   -2.1950 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4327   -5.1039   -2.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3344   -4.0088   -3.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7980   -3.1695    0.2368 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0033   -3.9682    1.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1798   -2.1764    0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -1.5452   -0.9240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0011   -1.7802    1.3824 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7859   -0.3311    1.5156 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2046    0.2519    2.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1442   -0.4148    3.5898 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0900    1.7787    2.5554 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3370    2.0050    1.7812 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6007    1.7553    2.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3231    2.2671    0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3511    2.3494   -0.2579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0039    2.4602   -0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1601    2.6862    0.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2295    2.8905   -0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6021    3.1983   -0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4005    3.3196   -1.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8531    3.1423   -2.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4979    2.8441   -2.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6997    2.7237   -1.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3543    2.4427   -1.4739 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5594    2.1321   -2.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1025    2.7008    2.1064 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8124    4.1483    2.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4054    2.2489    2.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5157   -2.1503    1.2844 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1839   -1.9038    2.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2717   -1.3261    0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6919   -3.6445    0.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1799   -0.2883   -0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9375    0.2253    0.4925 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    0.4002   -1.3288 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413   -2.6029    0.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1320   -3.5950    0.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4531   -2.1687    1.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0864   -1.2880   -1.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4934   -4.1297   -0.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5423   -3.0433   -2.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4258   -4.9722   -1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0458   -5.4392   -3.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0601   -5.9037   -1.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0677   -4.7458   -2.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8635   -3.0745   -3.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9156   -4.3675   -4.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4088   -4.9485    1.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0690   -4.1414    1.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7061   -3.4427    2.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5807   -2.2494    2.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9251    0.2075    0.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3204    2.0533    3.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4477    2.1031    1.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7036    0.6802    2.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6092    2.2841    3.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0579    3.3506    0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4562    3.5564   -1.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4838    3.2396   -3.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0852    2.7143   -3.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813    1.2029   -2.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2612    2.9630   -2.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0134    1.9909   -3.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7459    4.2027    3.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6056    4.8346    2.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1287    4.5321    2.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1746    3.0269    2.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2406    2.0338    3.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8269    1.3550    2.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1334   -0.8513    2.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2425   -2.1876    2.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6984   -2.4916    3.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8806   -1.5017   -0.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2189   -0.2520    0.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3345   -1.5957    0.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7528   -3.9205    0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2078   -4.2817    1.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2742   -3.8903   -0.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6757    1.3460   -1.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  4  1  0  0  0  0
 28 23  2  0  0  0  0
  4  3  1  0  0  0  0
 16 31  1  0  0  0  0
  3  2  2  0  0  0  0
 23 24  1  0  0  0  0
  2 38  1  0  0  0  0
 21 22  2  0  0  0  0
 38 40  1  0  0  0  0
 24 25  2  0  0  0  0
 19 20  2  0  0  0  0
 17 18  1  0  0  0  0
 25 26  1  0  0  0  0
 14 15  2  0  0  0  0
 22 31  1  0  0  0  0
 38 39  2  0  0  0  0
 26 27  2  0  0  0  0
  2  1  1  0  0  0  0
 27 28  1  0  0  0  0
  4  5  1  0  0  0  0
 21 19  1  0  0  0  0
  8  9  1  0  0  0  0
 16 14  1  0  0  0  0
  5  6  1  0  0  0  0
 22 23  1  0  0  0  0
  5  7  1  0  0  0  0
 14 13  1  0  0  0  0
 10 11  2  0  0  0  0
 28 29  1  0  0  0  0
 12 34  1  0  0  0  0
 13 12  1  0  0  0  0
 34 35  1  1  0  0  0
 29 21  1  0  0  0  0
 34 36  1  0  0  0  0
 12 10  1  0  0  0  0
 34 37  1  0  0  0  0
 19 17  1  0  0  0  0
 29 30  1  0  0  0  0
 10  8  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 58  1  1  0  0  0
 24 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 64  1  0  0  0  0
 27 65  1  0  0  0  0
 13 57  1  0  0  0  0
 12 56  1  1  0  0  0
  4 45  1  1  0  0  0
  3 44  1  0  0  0  0
 40 84  1  0  0  0  0
 18 59  1  0  0  0  0
 18 60  1  0  0  0  0
 18 61  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  5 46  1  6  0  0  0
  9 53  1  0  0  0  0
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  9 55  1  0  0  0  0
  6 47  1  0  0  0  0
  6 48  1  0  0  0  0
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  7 50  1  0  0  0  0
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 32 71  1  0  0  0  0
 33 72  1  0  0  0  0
 33 73  1  0  0  0  0
 33 74  1  0  0  0  0
M  END

     RDKit          3D

 84 86  0  0  0  0  0  0  0  0999 V2000
    4.4930   -2.5649    0.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7056   -1.6959   -0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5782   -2.0380   -0.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8087   -3.3344   -0.8306 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2250   -3.8000   -2.1950 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4327   -5.1039   -2.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3344   -4.0088   -3.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7980   -3.1695    0.2368 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0033   -3.9682    1.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1798   -2.1764    0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -1.5452   -0.9240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0011   -1.7802    1.3824 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7859   -0.3311    1.5156 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2046    0.2519    2.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1442   -0.4148    3.5898 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0900    1.7787    2.5554 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3370    2.0050    1.7812 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6007    1.7553    2.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3231    2.2671    0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3511    2.3494   -0.2579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0039    2.4602   -0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1601    2.6862    0.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2295    2.8905   -0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6021    3.1983   -0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4005    3.3196   -1.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8531    3.1423   -2.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4979    2.8441   -2.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6997    2.7237   -1.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3543    2.4427   -1.4739 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5594    2.1321   -2.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1025    2.7008    2.1064 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8124    4.1483    2.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4054    2.2489    2.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5157   -2.1503    1.2844 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1839   -1.9038    2.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2717   -1.3261    0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1799   -0.2883   -0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9375    0.2253    0.4925 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    0.4002   -1.3288 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5423   -3.0433   -2.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4258   -4.9722   -1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5807   -2.2494    2.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9251    0.2075    0.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3204    2.0533    3.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4477    2.1031    1.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7036    0.6802    2.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6092    2.2841    3.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0579    3.3506    0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4562    3.5564   -1.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4838    3.2396   -3.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0852    2.7143   -3.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813    1.2029   -2.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2612    2.9630   -2.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0134    1.9909   -3.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7459    4.2027    3.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6056    4.8346    2.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1287    4.5321    2.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1746    3.0269    2.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2406    2.0338    3.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8269    1.3550    2.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1334   -0.8513    2.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2425   -2.1876    2.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6984   -2.4916    3.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8806   -1.5017   -0.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2189   -0.2520    0.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3345   -1.5957    0.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7528   -3.9205    0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2078   -4.2817    1.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2742   -3.8903   -0.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6757    1.3460   -1.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  4  1  0
 28 23  2  0
  4  3  1  0
 16 31  1  0
  3  2  2  0
 23 24  1  0
  2 38  1  0
 21 22  2  0
 38 40  1  0
 24 25  2  0
 19 20  2  0
 17 18  1  0
 25 26  1  0
 14 15  2  0
 22 31  1  0
 38 39  2  0
 26 27  2  0
  2  1  1  0
 27 28  1  0
  4  5  1  0
 21 19  1  0
  8  9  1  0
 16 14  1  0
  5  6  1  0
 22 23  1  0
  5  7  1  0
 14 13  1  0
 10 11  2  0
 28 29  1  0
 12 34  1  0
 13 12  1  0
 34 35  1  1
 29 21  1  0
 34 36  1  0
 12 10  1  0
 34 37  1  0
 19 17  1  0
 29 30  1  0
 10  8  1  0
 31 32  1  1
 31 33  1  0
 16 17  1  0
 16 58  1  1
 24 62  1  0
 25 63  1  0
 26 64  1  0
 27 65  1  0
 13 57  1  0
 12 56  1  1
  4 45  1  1
  3 44  1  0
 40 84  1  0
 18 59  1  0
 18 60  1  0
 18 61  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  5 46  1  6
  9 53  1  0
  9 54  1  0
  9 55  1  0
  6 47  1  0
  6 48  1  0
  6 49  1  0
  7 50  1  0
  7 51  1  0
  7 52  1  0
 35 75  1  0
 35 76  1  0
 35 77  1  0
 36 78  1  0
 36 79  1  0
 36 80  1  0
 37 81  1  0
 37 82  1  0
 37 83  1  0
 30 66  1  0
 30 67  1  0
 30 68  1  0
 32 69  1  0
 32 70  1  0
 32 71  1  0
 33 72  1  0
 33 73  1  0
 33 74  1  0
M  END


  Mrv1652306202123323D          

 84 86  0  0  0  0            999 V2000
    4.4930   -2.5649    0.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7056   -1.6959   -0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5782   -2.0380   -0.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8087   -3.3344   -0.8306 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2250   -3.8000   -2.1950 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4327   -5.1039   -2.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3344   -4.0088   -3.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7980   -3.1695    0.2368 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0033   -3.9682    1.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1798   -2.1764    0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -1.5452   -0.9240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0011   -1.7802    1.3824 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7859   -0.3311    1.5156 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2046    0.2519    2.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1442   -0.4148    3.5898 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0900    1.7787    2.5554 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3370    2.0050    1.7812 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6007    1.7553    2.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3231    2.2671    0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3511    2.3494   -0.2579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0039    2.4602   -0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1601    2.6862    0.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2295    2.8905   -0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6021    3.1983   -0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4005    3.3196   -1.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8531    3.1423   -2.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4979    2.8441   -2.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6997    2.7237   -1.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3543    2.4427   -1.4739 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5594    2.1321   -2.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1025    2.7008    2.1064 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8124    4.1483    2.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4054    2.2489    2.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5157   -2.1503    1.2844 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1839   -1.9038    2.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2717   -1.3261    0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6919   -3.6445    0.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1799   -0.2883   -0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9375    0.2253    0.4925 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    0.4002   -1.3288 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413   -2.6029    0.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1320   -3.5950    0.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4531   -2.1687    1.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0864   -1.2880   -1.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4934   -4.1297   -0.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5423   -3.0433   -2.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4258   -4.9722   -1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0458   -5.4392   -3.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0601   -5.9037   -1.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0677   -4.7458   -2.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8635   -3.0745   -3.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9156   -4.3675   -4.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4088   -4.9485    1.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0690   -4.1414    1.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7061   -3.4427    2.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5807   -2.2494    2.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9251    0.2075    0.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3204    2.0533    3.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4477    2.1031    1.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7036    0.6802    2.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6092    2.2841    3.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0579    3.3506    0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4562    3.5564   -1.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4838    3.2396   -3.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0852    2.7143   -3.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813    1.2029   -2.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2612    2.9630   -2.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0134    1.9909   -3.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7459    4.2027    3.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6056    4.8346    2.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1287    4.5321    2.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1746    3.0269    2.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2406    2.0338    3.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8269    1.3550    2.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1334   -0.8513    2.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2425   -2.1876    2.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6984   -2.4916    3.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8806   -1.5017   -0.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2189   -0.2520    0.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3345   -1.5957    0.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7528   -3.9205    0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2078   -4.2817    1.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2742   -3.8903   -0.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6757    1.3460   -1.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  4  1  0  0  0  0
 28 23  2  0  0  0  0
  4  3  1  0  0  0  0
 16 31  1  0  0  0  0
  3  2  2  0  0  0  0
 23 24  1  0  0  0  0
  2 38  1  0  0  0  0
 21 22  2  0  0  0  0
 38 40  1  0  0  0  0
 24 25  2  0  0  0  0
 19 20  2  0  0  0  0
 17 18  1  0  0  0  0
 25 26  1  0  0  0  0
 14 15  2  0  0  0  0
 22 31  1  0  0  0  0
 38 39  2  0  0  0  0
 26 27  2  0  0  0  0
  2  1  1  0  0  0  0
 27 28  1  0  0  0  0
  4  5  1  0  0  0  0
 21 19  1  0  0  0  0
  8  9  1  0  0  0  0
 16 14  1  0  0  0  0
  5  6  1  0  0  0  0
 22 23  1  0  0  0  0
  5  7  1  0  0  0  0
 14 13  1  0  0  0  0
 10 11  2  0  0  0  0
 28 29  1  0  0  0  0
 12 34  1  0  0  0  0
 13 12  1  0  0  0  0
 34 35  1  1  0  0  0
 29 21  1  0  0  0  0
 34 36  1  0  0  0  0
 12 10  1  0  0  0  0
 34 37  1  0  0  0  0
 19 17  1  0  0  0  0
 29 30  1  0  0  0  0
 10  8  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 58  1  1  0  0  0
 24 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 64  1  0  0  0  0
 27 65  1  0  0  0  0
 13 57  1  0  0  0  0
 12 56  1  1  0  0  0
  4 45  1  1  0  0  0
  3 44  1  0  0  0  0
 40 84  1  0  0  0  0
 18 59  1  0  0  0  0
 18 60  1  0  0  0  0
 18 61  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  5 46  1  6  0  0  0
  9 53  1  0  0  0  0
  9 54  1  0  0  0  0
  9 55  1  0  0  0  0
  6 47  1  0  0  0  0
  6 48  1  0  0  0  0
  6 49  1  0  0  0  0
  7 50  1  0  0  0  0
  7 51  1  0  0  0  0
  7 52  1  0  0  0  0
 35 75  1  0  0  0  0
 35 76  1  0  0  0  0
 35 77  1  0  0  0  0
 36 78  1  0  0  0  0
 36 79  1  0  0  0  0
 36 80  1  0  0  0  0
 37 81  1  0  0  0  0
 37 82  1  0  0  0  0
 37 83  1  0  0  0  0
 30 66  1  0  0  0  0
 30 67  1  0  0  0  0
 30 68  1  0  0  0  0
 32 69  1  0  0  0  0
 32 70  1  0  0  0  0
 32 71  1  0  0  0  0
 33 72  1  0  0  0  0
 33 73  1  0  0  0  0
 33 74  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0038994

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C(=C(/[H])[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]1([H])N(C(=O)C2=C(C3=C(C([H])=C([H])C([H])=C3[H])N2C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H44N4O5/c1-17(2)21(16-18(3)29(39)40)34(10)28(38)24(30(4,5)6)32-26(36)25-31(7,8)22-19-14-12-13-15-20(19)33(9)23(22)27(37)35(25)11/h12-17,21,24-25H,1-11H3,(H,32,36)(H,39,40)/b18-16+/t21-,24-,25-/m1/s1

> <INCHI_KEY>
CNCMAIYXXWHOOF-XRYGIUSTSA-N

> <FORMULA>
C31H44N4O5

> <MOLECULAR_WEIGHT>
552.716

> <EXACT_MASS>
552.331170533

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
59.82978356276142

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4S)-2,5-dimethyl-4-[(2S)-N,3,3-trimethyl-2-{[(3S)-2,4,4,9-tetramethyl-1-oxo-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-3-yl]formamido}butanamido]hex-2-enoic acid

> <ALOGPS_LOGP>
4.40

> <JCHEM_LOGP>
4.212874729000001

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.633911790749288

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.706466792281813

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5276259903287785

> <JCHEM_POLAR_SURFACE_AREA>
111.95

> <JCHEM_REFRACTIVITY>
155.35620000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4S)-2,5-dimethyl-4-[(2S)-N,3,3-trimethyl-2-{[(3S)-2,4,4,9-tetramethyl-1-oxo-3H-pyrido[3,4-b]indol-3-yl]formamido}butanamido]hex-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 84 86  0  0  0  0  0  0  0  0999 V2000
    4.4930   -2.5649    0.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7056   -1.6959   -0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5782   -2.0380   -0.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8087   -3.3344   -0.8306 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2250   -3.8000   -2.1950 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4327   -5.1039   -2.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3344   -4.0088   -3.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7980   -3.1695    0.2368 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0033   -3.9682    1.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1798   -2.1764    0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -1.5452   -0.9240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0011   -1.7802    1.3824 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.8124    4.1483    2.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4054    2.2489    2.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5157   -2.1503    1.2844 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1839   -1.9038    2.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2717   -1.3261    0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6919   -3.6445    0.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1799   -0.2883   -0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0864   -1.2880   -1.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4934   -4.1297   -0.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5423   -3.0433   -2.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4258   -4.9722   -1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0458   -5.4392   -3.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0601   -5.9037   -1.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0677   -4.7458   -2.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8635   -3.0745   -3.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9156   -4.3675   -4.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4088   -4.9485    1.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0690   -4.1414    1.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7061   -3.4427    2.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5807   -2.2494    2.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9251    0.2075    0.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3204    2.0533    3.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4477    2.1031    1.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7036    0.6802    2.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6092    2.2841    3.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0579    3.3506    0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4562    3.5564   -1.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4838    3.2396   -3.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0852    2.7143   -3.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813    1.2029   -2.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2612    2.9630   -2.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0134    1.9909   -3.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7459    4.2027    3.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6056    4.8346    2.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1287    4.5321    2.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1746    3.0269    2.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2406    2.0338    3.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8269    1.3550    2.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1334   -0.8513    2.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2425   -2.1876    2.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6984   -2.4916    3.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8806   -1.5017   -0.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2189   -0.2520    0.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3345   -1.5957    0.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7528   -3.9205    0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2078   -4.2817    1.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2742   -3.8903   -0.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6757    1.3460   -1.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  4  1  0
 28 23  2  0
  4  3  1  0
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 33 74  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       4.493  -2.565   0.686  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.706  -1.696  -0.245  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.578  -2.038  -0.902  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.809  -3.334  -0.831  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.225  -3.800  -2.195  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.433  -5.104  -2.042  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.334  -4.009  -3.235  0.00  0.00           C+0
HETATM    8  N   UNK     0       0.798  -3.170   0.237  0.00  0.00           N+0
HETATM    9  C   UNK     0       1.003  -3.968   1.438  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.180  -2.176   0.125  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.357  -1.545  -0.924  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.001  -1.780   1.382  0.00  0.00           C+0
HETATM   13  N   UNK     0      -0.786  -0.331   1.516  0.00  0.00           N+0
HETATM   14  C   UNK     0      -0.205   0.252   2.613  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.144  -0.415   3.590  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.090   1.779   2.555  0.00  0.00           C+0
HETATM   17  N   UNK     0       1.337   2.005   1.781  0.00  0.00           N+0
HETATM   18  C   UNK     0       2.601   1.755   2.454  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.323   2.267   0.412  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.351   2.349  -0.258  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.004   2.460  -0.144  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.160   2.686   0.593  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.229   2.890  -0.330  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.602   3.198  -0.208  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.401   3.320  -1.350  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.853   3.142  -2.613  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.498   2.844  -2.768  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.700   2.724  -1.616  0.00  0.00           C+0
HETATM   29  N   UNK     0      -0.354   2.443  -1.474  0.00  0.00           N+0
HETATM   30  C   UNK     0       0.559   2.132  -2.555  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.103   2.701   2.106  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.812   4.148   2.578  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.405   2.249   2.788  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.516  -2.150   1.284  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.184  -1.904   2.655  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.272  -1.326   0.223  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.692  -3.644   0.947  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.180  -0.288  -0.313  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.938   0.225   0.493  0.00  0.00           O+0
HETATM   40  O   UNK     0       3.636   0.400  -1.329  0.00  0.00           O+0
HETATM   41  H   UNK     0       5.541  -2.603   0.371  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.132  -3.595   0.724  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.453  -2.169   1.707  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.086  -1.288  -1.522  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.493  -4.130  -0.513  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.542  -3.043  -2.598  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.426  -4.972  -1.376  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.046  -5.439  -3.010  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.060  -5.904  -1.634  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.068  -4.746  -2.890  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.864  -3.075  -3.447  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.916  -4.367  -4.181  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.409  -4.949   1.171  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.069  -4.141   1.972  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.706  -3.443   2.091  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.581  -2.249   2.272  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.925   0.208   0.667  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.320   2.053   3.596  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.448   2.103   1.857  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.704   0.680   2.625  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.609   2.284   3.411  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.058   3.351   0.764  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.456   3.556  -1.246  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.484   3.240  -3.494  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.085   2.714  -3.763  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.081   1.203  -2.313  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.261   2.963  -2.660  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.013   1.991  -3.488  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.746   4.203   3.670  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.606   4.835   2.257  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.129   4.532   2.167  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.175   3.027   2.745  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.241   2.034   3.850  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.827   1.355   2.321  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.133  -0.851   2.947  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.242  -2.188   2.636  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.698  -2.492   3.442  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.881  -1.502  -0.784  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.219  -0.252   0.425  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.335  -1.596   0.204  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.753  -3.921   0.924  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.208  -4.282   1.694  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.274  -3.890  -0.034  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.676   1.346  -1.044  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    3   38    1                                                  
CONECT    3    4    2   44                                                  
CONECT    4    8    3    5   45                                             
CONECT    5    4    6    7   46                                             
CONECT    6    5   47   48   49                                             
CONECT    7    5   50   51   52                                             
CONECT    8    4    9   10                                                  
CONECT    9    8   53   54   55                                             
CONECT   10   11   12    8                                                  
CONECT   11   10                                                            
CONECT   12   34   13   10   56                                             
CONECT   13   14   12   57                                                  
CONECT   14   15   16   13                                                  
CONECT   15   14                                                            
CONECT   16   31   14   17   58                                             
CONECT   17   18   19   16                                                  
CONECT   18   17   59   60   61                                             
CONECT   19   20   21   17                                                  
CONECT   20   19                                                            
CONECT   21   22   19   29                                                  
CONECT   22   21   31   23                                                  
CONECT   23   28   24   22                                                  
CONECT   24   23   25   62                                                  
CONECT   25   24   26   63                                                  
CONECT   26   25   27   64                                                  
CONECT   27   26   28   65                                                  
CONECT   28   23   27   29                                                  
CONECT   29   28   21   30                                                  
CONECT   30   29   66   67   68                                             
CONECT   31   16   22   32   33                                             
CONECT   32   31   69   70   71                                             
CONECT   33   31   72   73   74                                             
CONECT   34   12   35   36   37                                             
CONECT   35   34   75   76   77                                             
CONECT   36   34   78   79   80                                             
CONECT   37   34   81   82   83                                             
CONECT   38    2   40   39                                                  
CONECT   39   38                                                            
CONECT   40   38   84                                                       
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    3                                                            
CONECT   45    4                                                            
CONECT   46    5                                                            
CONECT   47    6                                                            
CONECT   48    6                                                            
CONECT   49    6                                                            
CONECT   50    7                                                            
CONECT   51    7                                                            
CONECT   52    7                                                            
CONECT   53    9                                                            
CONECT   54    9                                                            
CONECT   55    9                                                            
CONECT   56   12                                                            
CONECT   57   13                                                            
CONECT   58   16                                                            
CONECT   59   18                                                            
CONECT   60   18                                                            
CONECT   61   18                                                            
CONECT   62   24                                                            
CONECT   63   25                                                            
CONECT   64   26                                                            
CONECT   65   27                                                            
CONECT   66   30                                                            
CONECT   67   30                                                            
CONECT   68   30                                                            
CONECT   69   32                                                            
CONECT   70   32                                                            
CONECT   71   32                                                            
CONECT   72   33                                                            
CONECT   73   33                                                            
CONECT   74   33                                                            
CONECT   75   35                                                            
CONECT   76   35                                                            
CONECT   77   35                                                            
CONECT   78   36                                                            
CONECT   79   36                                                            
CONECT   80   36                                                            
CONECT   81   37                                                            
CONECT   82   37                                                            
CONECT   83   37                                                            
CONECT   84   40                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  172    0
END

RDKit          3D

84 86  0  0  0  0  0  0  0  0999 V2000
    4.4930   -2.5649    0.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7056   -1.6959   -0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5782   -2.0380   -0.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8087   -3.3344   -0.8306 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2250   -3.8000   -2.1950 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4327   -5.1039   -2.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3344   -4.0088   -3.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0033   -3.9682    1.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1798   -2.1764    0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -1.5452   -0.9240 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7859   -0.3311    1.5156 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2046    0.2519    2.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1442   -0.4148    3.5898 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0900    1.7787    2.5554 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3370    2.0050    1.7812 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6007    1.7553    2.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3231    2.2671    0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3511    2.3494   -0.2579 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3204    2.0533    3.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4477    2.1031    1.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7036    0.6802    2.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6092    2.2841    3.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0579    3.3506    0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4562    3.5564   -1.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0852    2.7143   -3.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813    1.2029   -2.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2612    2.9630   -2.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0134    1.9909   -3.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7459    4.2027    3.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1287    4.5321    2.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6757    1.3460   -1.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₄₄N₄O₅

Average Mass

552.7160 Da

Monoisotopic Mass

552.33117 Da

IUPAC Name

(2E,4S)-2,5-dimethyl-4-[(2S)-N,3,3-trimethyl-2-{[(3S)-2,4,4,9-tetramethyl-1-oxo-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-3-yl]formamido}butanamido]hex-2-enoic acid

Traditional Name

(2E,4S)-2,5-dimethyl-4-[(2S)-N,3,3-trimethyl-2-{[(3S)-2,4,4,9-tetramethyl-1-oxo-3H-pyrido[3,4-b]indol-3-yl]formamido}butanamido]hex-2-enoic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C(=C(/[H])[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]1([H])N(C(=O)C2=C(C3=C(C([H])=C([H])C([H])=C3[H])N2C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H]

InChI Identifier

InChI=1S/C31H44N4O5/c1-17(2)21(16-18(3)29(39)40)34(10)28(38)24(30(4,5)6)32-26(36)25-31(7,8)22-19-14-12-13-15-20(19)33(9)23(22)27(37)35(25)11/h12-17,21,24-25H,1-11H3,(H,32,36)(H,39,40)/b18-16+/t21-,24-,25-/m1/s1

InChI Key

CNCMAIYXXWHOOF-XRYGIUSTSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Auletta sp.	JEOL database	Sonnenschein, R. N., et al, Org. Lett. 6, 779 (2004)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta carbolines. Beta carbolines are compounds containing a 9H-pyrido[3,4-b]indole moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Pyridoindoles

Direct Parent

Beta carbolines

Alternative Parents

Substituents

Valine or derivatives
Beta-carboline
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Indolecarboxylic acid derivative
Alpha-amino acid or derivatives
N-alkylindole
3-alkylindole
Indole
2-heteroaryl carboxamide
Medium-chain fatty acid
Amino fatty acid
Branched fatty acid
Heterocyclic fatty acid
Methyl-branched fatty acid
Fatty acyl
Fatty acid
N-acyl-amine
Benzenoid
N-methylpyrrole
Substituted pyrrole
Unsaturated fatty acid
Tertiary carboxylic acid amide
Heteroaromatic compound
Pyrrole
Secondary carboxylic acid amide
Carboxamide group
Lactam
Azacycle
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organic oxide
Carbonyl group
Organic oxygen 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	4.4	ALOGPS
logP	4.21	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	4.71	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	111.95 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	155.36 m³·mol⁻¹	ChemAxon
Polarizability	59.83 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9596387

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11421502

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Sonnenschein RN, Farias JJ, Tenney K, Mooberry SL, Lobkovsky E, Clardy J, Crews P: A further study of the cytotoxic constituents of a milnamide-producing sponge. Org Lett. 2004 Mar 4;6(5):779-82. doi: 10.1021/ol036446c. [PubMed:14986973 ]
Sonnenschein, R. N., et al. (2004). Sonnenschein, R. N., et al, Org. Lett. 6, 779 (2004). Org. Lett..

Showing NP-Card for milnamide C (NP0038994)

MOL for NP0038994 (milnamide C)

3D MOL for NP0038994 (milnamide C)

3D SDF for NP0038994 (milnamide C)

3D-SDF for NP0038994 (milnamide C)

PDB for NP0038994 (milnamide C)

3D PDB for NP0038994 (milnamide C)

SMILES for NP0038994 (milnamide C)

INCHI for NP0038994 (milnamide C)

Structure for NP0038994 (milnamide C)

3D Structure for NP0038994 (milnamide C)