NP-MRD: Showing NP-Card for 3-(1h-indol-3-yl)-2-[(1,3,9-trihydroxy-8-methyl-10-{[1-methyl-4-(1h-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1h-inden-5-yl]methylidene}dodeca-5,7-dien-1-ylidene)amino]propanoic acid (NP0275104)

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Record Information

Version

2.0

Created at

2022-09-08 22:43:55 UTC

Updated at

2022-09-08 22:43:55 UTC

NP-MRD ID

NP0275104

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-(1h-indol-3-yl)-2-[(1,3,9-trihydroxy-8-methyl-10-{[1-methyl-4-(1h-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1h-inden-5-yl]methylidene}dodeca-5,7-dien-1-ylidene)amino]propanoic acid

Description

3-(1H-indol-3-yl)-2-[(1,3,9-trihydroxy-8-methyl-10-{[1-methyl-4-(1H-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]methylidene}dodeca-5,7-dien-1-ylidene)amino]propanoic acid belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on 3-(1H-indol-3-yl)-2-[(1,3,9-trihydroxy-8-methyl-10-{[1-methyl-4-(1H-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]methylidene}dodeca-5,7-dien-1-ylidene)amino]propanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092200432D          

 49 53  0  0  0  0            999 V2000
   -7.5673    1.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0153    1.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2702    0.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0772    0.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6292    0.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3743    1.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9263    2.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7333    2.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4008    2.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4008    3.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0682    2.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8133    1.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9883    1.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4362    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6912   -0.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4981   -0.1867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1391   -0.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3186   -0.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9831   -1.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5962   -1.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3107   -1.4352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7182   -0.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9732   -0.8983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9112    0.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6563    0.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3592   -0.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5522   -0.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0002   -0.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1932   -0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6412   -1.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8961   -2.2230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8342   -1.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822   -1.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371   -2.6646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752   -1.7084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -3.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -3.7192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   -3.2777    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
  4  5  1  4  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  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
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 17 21  1  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  4  0  0  0
 27 28  2  0  0  0  0
 28 29  1  4  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  4  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 38 46  1  0  0  0  0
 41 46  1  0  0  0  0
 36 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
M  END

     RDKit          3D

 98102  0  0  0  0  0  0  0  0999 V2000
   -3.1610    2.9861   -0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1427    1.4967   -0.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8890    0.7920    0.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6627    0.0142    1.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0039   -0.5546    1.5055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7412   -2.0688    1.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5892   -2.8083    0.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9141   -2.3777    0.1692 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -8.7408   -3.5553   -1.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1136   -2.1726   -2.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8269   -0.9264   -0.2347 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -7.0636    0.5892    1.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8192    0.4493    2.8283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2380    1.2613    1.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6836    1.6213   -0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8971    2.2264    0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2176    2.2434    1.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2138    1.6633    2.0377 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4309    0.6378    1.2541 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0696   -0.5471    0.5160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4812    1.7121    1.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5150    2.9599    1.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4111    1.5794    0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3051    1.3481   -0.8487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521    2.0567   -1.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1146    1.4900   -2.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5198    1.1607   -2.0981 C   0  0  1  0  0  0  0  0  0  0  0  0
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 14  5  1  0
 21 17  1  0
 46 38  1  0
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 46 41  1  0
  1 50  1  0
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 18 70  1  0
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 37 91  1  0
 39 92  1  0
 40 93  1  0
 42 94  1  0
 43 95  1  0
 44 96  1  0
 45 97  1  0
 49 98  1  0
M  END


  Mrv1652309092200432D          

 49 53  0  0  0  0            999 V2000
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   -7.0153    1.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0772    0.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6292    0.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3743    1.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9263    2.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7333    2.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4008    2.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4008    3.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0682    2.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8133    1.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9883    1.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4362    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6912   -0.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4981   -0.1867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1391   -0.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3186   -0.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9831   -1.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5962   -1.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3107   -1.4352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7182   -0.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9732   -0.8983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9112    0.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6563    0.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3592   -0.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5522   -0.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0002   -0.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1932   -0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6412   -1.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8961   -2.2230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8342   -1.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822   -1.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371   -2.6646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752   -1.7084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -3.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -3.7192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   -3.2777    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
  4  5  1  4  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  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
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 17 21  1  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  4  0  0  0
 27 28  2  0  0  0  0
 28 29  1  4  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  4  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 38 46  1  0  0  0  0
 41 46  1  0  0  0  0
 36 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0275104

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(=CC1C=CC2C(C)CCC2C1C(=O)C1=CC=CN1)C(O)C(C)=CC=CCC(O)CC(O)=NC(CC1=CNC2=CC=CC=C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H49N3O6/c1-4-26(20-27-16-18-30-24(2)15-17-32(30)37(27)39(47)34-14-9-19-41-34)38(46)25(3)10-5-6-11-29(44)22-36(45)43-35(40(48)49)21-28-23-42-33-13-8-7-12-31(28)33/h5-10,12-14,16,18-20,23-24,27,29-30,32,35,37-38,41-42,44,46H,4,11,15,17,21-22H2,1-3H3,(H,43,45)(H,48,49)

> <INCHI_KEY>
SXROOCSLGHPGOI-UHFFFAOYSA-N

> <FORMULA>
C40H49N3O6

> <MOLECULAR_WEIGHT>
667.847

> <EXACT_MASS>
667.36213631

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
73.13482461885926

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(1H-indol-3-yl)-2-[(1,3,9-trihydroxy-8-methyl-10-{[1-methyl-4-(1H-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]methylidene}dodeca-5,7-dien-1-ylidene)amino]propanoic acid

> <JCHEM_LOGP>
6.114708219333336

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.544700095751781

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.10933738850766

> <JCHEM_PKA_STRONGEST_BASIC>
1.322840164106409

> <JCHEM_POLAR_SURFACE_AREA>
159.0

> <JCHEM_REFRACTIVITY>
195.00090000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-(1H-indol-3-yl)-2-[(1,3,9-trihydroxy-8-methyl-10-{[1-methyl-4-(1H-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]methylidene}dodeca-5,7-dien-1-ylidene)amino]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0     -14.126   3.541   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.095   2.397   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -13.571   0.932   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -15.077   0.612   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -16.108   1.756   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -15.632   3.221   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -16.663   4.366   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -18.169   4.045   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -19.415   4.951   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -19.415   6.491   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -20.661   4.045   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -20.185   2.581   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -18.645   2.581   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -17.614   1.436   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -18.090  -0.028   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0     -19.597  -0.349   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0     -17.060  -1.173   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -15.528  -1.012   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -14.902  -2.419   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -16.046  -3.449   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0     -17.380  -2.679   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0     -12.541  -0.212   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0     -13.017  -1.677   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0     -11.034   0.108   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -10.558   1.573   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -10.004  -1.036   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.498  -0.716   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.467  -1.861   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.961  -1.541   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.930  -2.685   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -5.406  -4.150   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -3.424  -2.365   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.393  -3.509   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.869  -4.974   0.000  0.00  0.00           O+0
HETATM   35  N   UNK     0      -0.887  -3.189   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       0.143  -4.334   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.650  -4.013   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0       2.126  -0.057   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.333  -5.798   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       0.698  -6.943   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -1.839  -6.118   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   22                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8   14                                                  
CONECT   14   13    5   15                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   17                                                       
CONECT   22    3   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   47                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   46                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   38   41                                                  
CONECT   47   36   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  106    0
END

View in JSmol

Synonyms

Value	Source
3-(1H-indol-3-yl)-2-[(1,3,9-Trihydroxy-8-methyl-10-{[1-methyl-4-(1H-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]methylidene}dodeca-5,7-dien-1-ylidene)amino]propanoate	Generator

Chemical Formula

C₄₀H₄₉N₃O₆

Average Mass

667.8470 Da

Monoisotopic Mass

667.36214 Da

IUPAC Name

3-(1H-indol-3-yl)-2-[(1,3,9-trihydroxy-8-methyl-10-{[1-methyl-4-(1H-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]methylidene}dodeca-5,7-dien-1-ylidene)amino]propanoic acid

Traditional Name

3-(1H-indol-3-yl)-2-[(1,3,9-trihydroxy-8-methyl-10-{[1-methyl-4-(1H-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]methylidene}dodeca-5,7-dien-1-ylidene)amino]propanoic acid

CAS Registry Number

Not Available

SMILES

CCC(=CC1C=CC2C(C)CCC2C1C(=O)C1=CC=CN1)C(O)C(C)=CC=CCC(O)CC(O)=NC(CC1=CNC2=CC=CC=C12)C(O)=O

InChI Identifier

InChI=1S/C40H49N3O6/c1-4-26(20-27-16-18-30-24(2)15-17-32(30)37(27)39(47)34-14-9-19-41-34)38(46)25(3)10-5-6-11-29(44)22-36(45)43-35(40(48)49)21-28-23-42-33-13-8-7-12-31(28)33/h5-10,12-14,16,18-20,23-24,27,29-30,32,35,37-38,41-42,44,46H,4,11,15,17,21-22H2,1-3H3,(H,43,45)(H,48,49)

InChI Key

SXROOCSLGHPGOI-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 n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids

Alternative Parents

Substituents

N-acyl-alpha-amino acid
Aromatic monoterpenoid
Monoterpenoid
3-alkylindole
Indole
Indole or derivatives
Aryl ketone
Aryl alkyl ketone
Substituted pyrrole
Benzenoid
Heteroaromatic compound
Pyrrole
Ketone
Secondary alcohol
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Azacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Polyol
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organic oxide
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
logP	6.11	ChemAxon
pKa (Strongest Acidic)	4.11	ChemAxon
pKa (Strongest Basic)	1.32	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	159 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	195 m³·mol⁻¹	ChemAxon
Polarizability	73.13 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

74337118

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-(1h-indol-3-yl)-2-[(1,3,9-trihydroxy-8-methyl-10-{[1-methyl-4-(1h-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1h-inden-5-yl]methylidene}dodeca-5,7-dien-1-ylidene)amino]propanoic acid (NP0275104)

MOL for NP0275104 (3-(1h-indol-3-yl)-2-[(1,3,9-trihydroxy-8-methyl-10-{[1-methyl-4-(1h-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1h-inden-5-yl]methylidene}dodeca-5,7-dien-1-ylidene)amino]propanoic acid)

3D MOL for NP0275104 (3-(1h-indol-3-yl)-2-[(1,3,9-trihydroxy-8-methyl-10-{[1-methyl-4-(1h-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1h-inden-5-yl]methylidene}dodeca-5,7-dien-1-ylidene)amino]propanoic acid)

3D SDF for NP0275104 (3-(1h-indol-3-yl)-2-[(1,3,9-trihydroxy-8-methyl-10-{[1-methyl-4-(1h-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1h-inden-5-yl]methylidene}dodeca-5,7-dien-1-ylidene)amino]propanoic acid)

3D-SDF for NP0275104 (3-(1h-indol-3-yl)-2-[(1,3,9-trihydroxy-8-methyl-10-{[1-methyl-4-(1h-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1h-inden-5-yl]methylidene}dodeca-5,7-dien-1-ylidene)amino]propanoic acid)

PDB for NP0275104 (3-(1h-indol-3-yl)-2-[(1,3,9-trihydroxy-8-methyl-10-{[1-methyl-4-(1h-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1h-inden-5-yl]methylidene}dodeca-5,7-dien-1-ylidene)amino]propanoic acid)

3D PDB for NP0275104 (3-(1h-indol-3-yl)-2-[(1,3,9-trihydroxy-8-methyl-10-{[1-methyl-4-(1h-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1h-inden-5-yl]methylidene}dodeca-5,7-dien-1-ylidene)amino]propanoic acid)

SMILES for NP0275104 (3-(1h-indol-3-yl)-2-[(1,3,9-trihydroxy-8-methyl-10-{[1-methyl-4-(1h-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1h-inden-5-yl]methylidene}dodeca-5,7-dien-1-ylidene)amino]propanoic acid)

INCHI for NP0275104 (3-(1h-indol-3-yl)-2-[(1,3,9-trihydroxy-8-methyl-10-{[1-methyl-4-(1h-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1h-inden-5-yl]methylidene}dodeca-5,7-dien-1-ylidene)amino]propanoic acid)

Structure for NP0275104 (3-(1h-indol-3-yl)-2-[(1,3,9-trihydroxy-8-methyl-10-{[1-methyl-4-(1h-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1h-inden-5-yl]methylidene}dodeca-5,7-dien-1-ylidene)amino]propanoic acid)

3D Structure for NP0275104 (3-(1h-indol-3-yl)-2-[(1,3,9-trihydroxy-8-methyl-10-{[1-methyl-4-(1h-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1h-inden-5-yl]methylidene}dodeca-5,7-dien-1-ylidene)amino]propanoic acid)