NP-MRD: Showing NP-Card for (3e)-5-[(1s,2r,4ar,8as)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-[(3-{2-[(1s,2r,4ar,8as)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl}-2,5-dioxopyrrol-1-yl)methylidene]pentanoic acid (NP0293103)

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Record Information

Version

2.0

Created at

2022-09-10 00:56:31 UTC

Updated at

2022-09-10 00:56:32 UTC

NP-MRD ID

NP0293103

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3e)-5-[(1s,2r,4ar,8as)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-[(3-{2-[(1s,2r,4ar,8as)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl}-2,5-dioxopyrrol-1-yl)methylidene]pentanoic acid

Description

(3E)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]-3-[(3-{2-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]ethyl}-2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)methylidene]pentanoic acid belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations. Based on a literature review very few articles have been published on (3E)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]-3-[(3-{2-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]ethyl}-2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)methylidene]pentanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102202562D          

 45 49  0  0  1  0            999 V2000
    1.4131   -8.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4131   -7.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6987   -7.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6987   -6.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4131   -6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1276   -6.7101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8421   -6.2976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3118   -5.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3724   -5.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1849   -5.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7152   -5.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5156   -4.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2152   -3.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2728   -3.1163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8472   -4.4695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6477   -4.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2208   -4.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9934   -5.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5665   -6.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5976   -6.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1596   -7.1292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6445   -6.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4650   -6.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0102   -8.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1897   -8.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0337   -7.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0213   -4.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5381   -5.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5566   -6.7101    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2710   -6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5566   -7.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8421   -7.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1276   -7.5351    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1276   -8.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  6  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  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
 26 28  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 20 32  1  0  0  0  0
 32 33  1  1  0  0  0
 17 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 15 38  1  0  0  0  0
 11 38  1  0  0  0  0
 38 39  2  0  0  0  0
  7 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
  2 44  1  0  0  0  0
  6 44  1  0  0  0  0
 44 45  1  6  0  0  0
M  END

     RDKit          3D

104108  0  0  0  0  0  0  0  0999 V2000
    9.3971    1.8951   -0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6622    0.6816    0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9930    0.1965    1.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2312   -1.0014    1.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7606   -0.5618    1.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4144   -0.3870    0.2092 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1491    0.4240    0.0422 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.3136    0.6022    1.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4673   -0.4492    1.7887 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9344    0.3120    1.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2697    0.7143    2.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2746   -0.0737    1.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1995    0.0138    0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1909   -0.7590   -0.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1681    0.8558   -0.2974 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7623    2.2870   -0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1514    0.5063   -1.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1255   -0.5105   -2.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7845    0.1208   -1.7942 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7962    1.5009   -2.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1334   -3.7276    0.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9891   -3.4049    1.9613 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  2  0
 13 12  1  0
 12 11  2  0
 11 10  1  0
 10  9  1  0
  7  9  1  1
  7  8  1  0
  7 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  6
 44  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  2  0
  2  1  1  0
 11 38  1  0
 38 39  2  0
 20 32  1  0
 38 15  1  0
 26 28  1  0
  6  7  1  0
  2 44  1  0
 33 88  1  0
 33 89  1  0
 33 90  1  0
 32 87  1  6
 31 85  1  0
 31 86  1  0
 30 83  1  0
 30 84  1  0
 29 80  1  0
 29 81  1  0
 29 82  1  0
 22 71  1  1
 23 72  1  0
 23 73  1  0
 24 74  1  0
 24 75  1  0
 25 76  1  0
 27 77  1  0
 27 78  1  0
 27 79  1  0
 21 68  1  0
 21 69  1  0
 21 70  1  0
 19 66  1  0
 19 67  1  0
 18 64  1  0
 18 65  1  0
 34 91  1  0
 34 92  1  0
 37 93  1  0
 16 63  1  0
 12 62  1  0
 10 60  1  0
 10 61  1  0
  9 58  1  0
  9 59  1  0
  8 55  1  0
  8 56  1  0
  8 57  1  0
 40 94  1  1
 41 95  1  0
 41 96  1  0
 41 97  1  0
 42 98  1  0
 42 99  1  0
 43100  1  0
 43101  1  0
 45102  1  0
 45103  1  0
 45104  1  0
  6 54  1  6
  5 52  1  0
  5 53  1  0
  4 50  1  0
  4 51  1  0
  3 49  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
M  END


  Mrv1652309102202562D          

 45 49  0  0  1  0            999 V2000
    1.4131   -8.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4131   -7.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6987   -7.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6987   -6.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4131   -6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1276   -6.7101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8421   -6.2976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3118   -5.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3724   -5.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1849   -5.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7152   -5.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5156   -4.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2152   -3.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2728   -3.1163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8472   -4.4695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6477   -4.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2208   -4.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9934   -5.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5665   -6.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3391   -7.0430    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5976   -6.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1596   -7.1292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6445   -6.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4650   -6.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8005   -7.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3156   -7.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6512   -8.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4951   -7.8829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8307   -8.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0102   -8.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1897   -8.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8542   -7.7104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0337   -7.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0213   -4.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5944   -5.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3949   -5.0577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3670   -6.0503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5381   -5.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9753   -5.9341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5566   -6.7101    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2710   -6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5566   -7.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8421   -7.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1276   -7.5351    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1276   -8.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  6  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  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
 26 28  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 20 32  1  0  0  0  0
 32 33  1  1  0  0  0
 17 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 15 38  1  0  0  0  0
 11 38  1  0  0  0  0
 38 39  2  0  0  0  0
  7 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
  2 44  1  0  0  0  0
  6 44  1  0  0  0  0
 44 45  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0293103

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1CC[C@]2(C)[C@@H](CCC=C2C)[C@@]1(C)CC\C(CC(O)=O)=C/N1C(=O)C=C(CC[C@@]2(C)[C@H](C)CC[C@]3(C)[C@H]2CCC=C3C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H59NO4/c1-26-11-9-13-32-37(26,5)19-15-28(3)39(32,7)21-17-30(23-35(43)44)25-41-34(42)24-31(36(41)45)18-22-40(8)29(4)16-20-38(6)27(2)12-10-14-33(38)40/h11-12,24-25,28-29,32-33H,9-10,13-23H2,1-8H3,(H,43,44)/b30-25+/t28-,29-,32-,33-,37+,38+,39+,40+/m1/s1

> <INCHI_KEY>
UYFSTAMGNLMQPQ-JQBJJHSKSA-N

> <FORMULA>
C40H59NO4

> <MOLECULAR_WEIGHT>
617.915

> <EXACT_MASS>
617.444409384

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
73.74838072465204

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]-3-[(3-{2-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]ethyl}-2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)methylidene]pentanoic acid

> <JCHEM_LOGP>
8.759736706333332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.459493799534363

> <JCHEM_PKA_STRONGEST_BASIC>
-4.460083127794215

> <JCHEM_POLAR_SURFACE_AREA>
74.68

> <JCHEM_REFRACTIVITY>
184.01290000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-[(3-{2-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl}-2,5-dioxopyrrol-1-yl)methylidene]pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       2.638 -16.376   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.638 -14.836   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.304 -14.066   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.304 -12.526   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.638 -11.756   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.972 -12.526   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.305 -11.756   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.315 -10.576   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.295 -10.576   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.812 -10.843   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.802  -9.664   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.429  -8.169   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.735  -7.353   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       9.842  -5.817   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      10.915  -8.343   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      12.409  -7.971   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.479  -9.078   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.054 -10.559   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.124 -11.666   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.700 -13.147   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.315 -12.472   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.231 -13.308   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.136 -12.062   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.668 -12.223   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.294 -13.630   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.389 -14.876   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.015 -16.283   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.858 -14.715   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.484 -16.122   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.952 -15.961   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.421 -15.800   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.794 -14.393   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.263 -14.232   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.973  -8.706   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.043  -9.814   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      17.537  -9.441   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      15.618 -11.294   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      10.338  -9.771   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      11.154 -11.077   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       6.639 -12.526   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.973 -11.756   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.639 -14.066   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.305 -14.836   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.972 -14.066   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.972 -15.606   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   44                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   44                                                  
CONECT    7    6    8    9   40                                             
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   38                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   38                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   34                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22   32                                             
CONECT   21   20                                                            
CONECT   22   20   23   28                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   22   29   30                                             
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   20   33                                                  
CONECT   33   32                                                            
CONECT   34   17   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   15   11   39                                                  
CONECT   39   38                                                            
CONECT   40    7   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43    2    6   45                                             
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

View in JSmol

Synonyms

Value	Source
(3E)-5-[(1S,2R,4AR,8as)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]-3-[(3-{2-[(1S,2R,4ar,8as)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]ethyl}-2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)methylidene]pentanoate	Generator

Chemical Formula

C₄₀H₅₉NO₄

Average Mass

617.9150 Da

Monoisotopic Mass

617.44441 Da

IUPAC Name

Traditional Name

(3E)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-[(3-{2-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl}-2,5-dioxopyrrol-1-yl)methylidene]pentanoic acid

CAS Registry Number

Not Available

SMILES

C[C@@H]1CC[C@]2(C)[C@@H](CCC=C2C)[C@@]1(C)CC\C(CC(O)=O)=C/N1C(=O)C=C(CC[C@@]2(C)[C@H](C)CC[C@]3(C)[C@H]2CCC=C3C)C1=O

InChI Identifier

InChI=1S/C40H59NO4/c1-26-11-9-13-32-37(26,5)19-15-28(3)39(32,7)21-17-30(23-35(43)44)25-41-34(42)24-31(36(41)45)18-22-40(8)29(4)16-20-38(6)27(2)12-10-14-33(38)40/h11-12,24-25,28-29,32-33H,9-10,13-23H2,1-8H3,(H,43,44)/b30-25+/t28-,29-,32-,33-,37+,38+,39+,40+/m1/s1

InChI Key

UYFSTAMGNLMQPQ-JQBJJHSKSA-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 colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Colensane and clerodane diterpenoids

Alternative Parents

Substituents

Clerodane diterpenoid
Carbocyclic fatty acid
Medium-chain fatty acid
Amino fatty acid
Branched fatty acid
Heterocyclic fatty acid
Maleimide
Carboxylic acid imide, n-substituted
Unsaturated fatty acid
Fatty acyl
Fatty acid
Carboxylic acid imide
Dicarboximide
Pyrroline
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	8.76	ChemAxon
pKa (Strongest Acidic)	4.46	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	74.68 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	184.01 m³·mol⁻¹	ChemAxon
Polarizability	73.75 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

162954383

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3e)-5-[(1s,2r,4ar,8as)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-[(3-{2-[(1s,2r,4ar,8as)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl}-2,5-dioxopyrrol-1-yl)methylidene]pentanoic acid (NP0293103)

MOL for NP0293103 ((3e)-5-[(1s,2r,4ar,8as)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-[(3-{2-[(1s,2r,4ar,8as)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl}-2,5-dioxopyrrol-1-yl)methylidene]pentanoic acid)

3D MOL for NP0293103 ((3e)-5-[(1s,2r,4ar,8as)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-[(3-{2-[(1s,2r,4ar,8as)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl}-2,5-dioxopyrrol-1-yl)methylidene]pentanoic acid)

3D SDF for NP0293103 ((3e)-5-[(1s,2r,4ar,8as)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-[(3-{2-[(1s,2r,4ar,8as)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl}-2,5-dioxopyrrol-1-yl)methylidene]pentanoic acid)

3D-SDF for NP0293103 ((3e)-5-[(1s,2r,4ar,8as)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-[(3-{2-[(1s,2r,4ar,8as)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl}-2,5-dioxopyrrol-1-yl)methylidene]pentanoic acid)

PDB for NP0293103 ((3e)-5-[(1s,2r,4ar,8as)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-[(3-{2-[(1s,2r,4ar,8as)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl}-2,5-dioxopyrrol-1-yl)methylidene]pentanoic acid)

3D PDB for NP0293103 ((3e)-5-[(1s,2r,4ar,8as)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-[(3-{2-[(1s,2r,4ar,8as)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl}-2,5-dioxopyrrol-1-yl)methylidene]pentanoic acid)

SMILES for NP0293103 ((3e)-5-[(1s,2r,4ar,8as)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-[(3-{2-[(1s,2r,4ar,8as)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl}-2,5-dioxopyrrol-1-yl)methylidene]pentanoic acid)

INCHI for NP0293103 ((3e)-5-[(1s,2r,4ar,8as)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-[(3-{2-[(1s,2r,4ar,8as)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl}-2,5-dioxopyrrol-1-yl)methylidene]pentanoic acid)

Structure for NP0293103 ((3e)-5-[(1s,2r,4ar,8as)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-[(3-{2-[(1s,2r,4ar,8as)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl}-2,5-dioxopyrrol-1-yl)methylidene]pentanoic acid)

3D Structure for NP0293103 ((3e)-5-[(1s,2r,4ar,8as)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-[(3-{2-[(1s,2r,4ar,8as)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl}-2,5-dioxopyrrol-1-yl)methylidene]pentanoic acid)