NP-MRD: Showing NP-Card for 3-[(1r,2r,5s,6r,7z,10s)-2-[(3e,5e)-6,10-dimethylundeca-1,3,5,9-tetraen-2-yl]-1,10-dihydroxy-10-methyl-7-(1-oxopropan-2-ylidene)spiro[4.5]decan-6-yl]propyl decanoate (NP0203882)

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Record Information

Version

2.0

Created at

2022-09-04 23:27:02 UTC

Updated at

2022-09-04 23:27:02 UTC

NP-MRD ID

NP0203882

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[(1r,2r,5s,6r,7z,10s)-2-[(3e,5e)-6,10-dimethylundeca-1,3,5,9-tetraen-2-yl]-1,10-dihydroxy-10-methyl-7-(1-oxopropan-2-ylidene)spiro[4.5]decan-6-yl]propyl decanoate

Description

3-[(1R,2R,5S,6R,7Z,10S)-2-[(3E,5E)-6,10-dimethylundeca-1,3,5,9-tetraen-2-yl]-1,10-dihydroxy-10-methyl-7-(1-oxopropan-2-ylidene)spiro[4.5]Decan-6-yl]propyl decanoate belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. 3-[(1r,2r,5s,6r,7z,10s)-2-[(3e,5e)-6,10-dimethylundeca-1,3,5,9-tetraen-2-yl]-1,10-dihydroxy-10-methyl-7-(1-oxopropan-2-ylidene)spiro[4.5]decan-6-yl]propyl decanoate is found in Iris pseudacorus. Based on a literature review very few articles have been published on 3-[(1R,2R,5S,6R,7Z,10S)-2-[(3E,5E)-6,10-dimethylundeca-1,3,5,9-tetraen-2-yl]-1,10-dihydroxy-10-methyl-7-(1-oxopropan-2-ylidene)spiro[4.5]Decan-6-yl]propyl decanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052201272D          

 45 46  0  0  1  0            999 V2000
   -4.0335    0.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5616    1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9116    1.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4397    2.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7897    3.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3178    3.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4958    3.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6678    4.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1959    5.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5459    6.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0740    6.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4241    7.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2520    6.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7396    0.9606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1995    1.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4395    1.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5098    0.4413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7303    0.7114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5744    1.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1980    2.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0421    2.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2626    3.1418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3611    2.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2052    1.7916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5438    2.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1675    2.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5707    1.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3502    2.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9739    1.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7534    1.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0421   -0.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6658   -0.3688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2273   -0.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4808   -0.2413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3134    0.2542    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8534   -0.3694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14  2  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 18 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 17 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  6  0  0  0
 17 44  1  0  0  0  0
 14 44  1  0  0  0  0
 44 45  1  6  0  0  0
M  END

     RDKit          3D

109110  0  0  0  0  0  0  0  0999 V2000
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   -4.0282   -2.1123    1.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0223   -1.0875    1.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0492    0.0979    0.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2104    0.9764    1.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2273    2.1697    0.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2983    3.1594    0.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9270    3.2744    0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 32  1  0
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 31 30  1  0
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 25 23  1  0
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 23 22  1  0
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 39 40  1  0
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 41 43  1  1
 41 17  1  0
 17 16  1  6
 16 15  1  0
 15 14  1  0
 14 44  1  0
 44 45  1  0
 14  2  1  0
  2  1  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
 34 35  2  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 17 18  1  0
 44 17  1  0
 33 93  1  0
 33 94  1  0
 33 95  1  0
 32 91  1  0
 32 92  1  0
 31 89  1  0
 31 90  1  0
 30 87  1  0
 30 88  1  0
 29 85  1  0
 29 86  1  0
 28 83  1  0
 28 84  1  0
 27 81  1  0
 27 82  1  0
 26 79  1  0
 26 80  1  0
 25 77  1  0
 25 78  1  0
 21 75  1  0
 21 76  1  0
 20 73  1  0
 20 74  1  0
 19 71  1  0
 19 72  1  0
 18 70  1  6
 39100  1  0
 39101  1  0
 40102  1  0
 40103  1  0
 42104  1  0
 42105  1  0
 42106  1  0
 43107  1  0
 16 68  1  0
 16 69  1  0
 15 66  1  0
 15 67  1  0
 14 65  1  6
 44108  1  1
 45109  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  0
  4 49  1  0
  5 50  1  0
  7 51  1  0
  7 52  1  0
  7 53  1  0
  8 54  1  0
  8 55  1  0
  9 56  1  0
  9 57  1  0
 10 58  1  0
 12 59  1  0
 12 60  1  0
 12 61  1  0
 13 62  1  0
 13 63  1  0
 13 64  1  0
 36 96  1  0
 36 97  1  0
 36 98  1  0
 37 99  1  0
M  END


  Mrv1652309052201272D          

 45 46  0  0  1  0            999 V2000
   -4.0335    0.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5616    1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9116    1.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4397    2.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7897    3.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3178    3.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4958    3.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6678    4.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1959    5.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5459    6.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0740    6.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4241    7.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2520    6.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7396    0.9606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1995    1.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4395    1.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5098    0.4413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7303    0.7114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5744    1.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1980    2.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0421    2.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2626    3.1418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3611    2.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2052    1.7916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1406    2.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7643    2.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5438    2.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1675    2.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9470    2.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5707    1.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3502    2.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9739    1.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7534    1.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    0.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6729    0.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2965   -0.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8288    1.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6084    1.5215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2626   -0.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0421   -0.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6658   -0.3688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2273   -0.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4808   -0.2413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3134    0.2542    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8534   -0.3694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14  2  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 18 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 34 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 17 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  6  0  0  0
 17 44  1  0  0  0  0
 14 44  1  0  0  0  0
 44 45  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0203882

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCC(=O)OCCC[C@@H]1\C(CC[C@](C)(O)[C@@]11CC[C@@H]([C@H]1O)C(=C)\C=C\C=C(/C)CCC=C(C)C)=C(\C)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H64O5/c1-8-9-10-11-12-13-14-23-37(42)45-28-17-22-36-34(33(6)29-41)24-26-39(7,44)40(36)27-25-35(38(40)43)32(5)21-16-20-31(4)19-15-18-30(2)3/h16,18,20-21,29,35-36,38,43-44H,5,8-15,17,19,22-28H2,1-4,6-7H3/b21-16+,31-20+,34-33-/t35-,36-,38-,39+,40+/m1/s1

> <INCHI_KEY>
STJFJPTXDBOCEX-AAKUDDPDSA-N

> <FORMULA>
C40H64O5

> <MOLECULAR_WEIGHT>
624.947

> <EXACT_MASS>
624.475375161

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
77.42812921664955

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(1R,2R,5S,6R,7Z,10S)-2-[(3E,5E)-6,10-dimethylundeca-1,3,5,9-tetraen-2-yl]-1,10-dihydroxy-10-methyl-7-(1-oxopropan-2-ylidene)spiro[4.5]decan-6-yl]propyl decanoate

> <JCHEM_LOGP>
8.800831458333338

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.782520649367584

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.072390323339832

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0352347385929814

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
190.55730000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1R,2R,5S,6R,7Z,10S)-2-[(3E,5E)-6,10-dimethylundeca-1,3,5,9-tetraen-2-yl]-1,10-dihydroxy-10-methyl-7-(1-oxopropan-2-ylidene)spiro[4.5]decan-6-yl]propyl decanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -7.529   0.661   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.648   1.925   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.302   3.319   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.421   4.582   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.074   5.977   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.193   7.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.659   7.108   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.847   8.634   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.966   9.897   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.619  11.292   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.738  12.555   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.392  13.950   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.204  12.424   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.114   1.793   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.106   2.957   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.687   2.358   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.818   0.824   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.363   1.328   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.072   2.840   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.236   3.848   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.945   5.361   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.490   5.865   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.674   4.856   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.383   3.344   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.129   5.361   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.293   4.352   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.748   4.856   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.913   3.848   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.368   4.352   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.532   3.344   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.987   3.848   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.151   2.840   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.606   3.344   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.199   0.320   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.256   0.824   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.420  -0.184   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.547   2.336   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       3.002   2.840   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -0.490  -1.193   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.945  -1.697   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.109  -0.688   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.158  -1.817   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -4.631  -0.450   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -4.318   0.475   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -5.326  -0.690   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    2   15   44                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   41   44                                             
CONECT   18   17   19   34                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   18   35   39                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37                                                            
CONECT   39   34   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   17   42   43                                             
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   17   14   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   92    0
END

View in JSmol

Synonyms

Value	Source
3-[(1R,2R,5S,6R,7Z,10S)-2-[(3E,5E)-6,10-Dimethylundeca-1,3,5,9-tetraen-2-yl]-1,10-dihydroxy-10-methyl-7-(1-oxopropan-2-ylidene)spiro[4.5]decan-6-yl]propyl decanoic acid	Generator

Chemical Formula

C₄₀H₆₄O₅

Average Mass

624.9470 Da

Monoisotopic Mass

624.47538 Da

IUPAC Name

3-[(1R,2R,5S,6R,7Z,10S)-2-[(3E,5E)-6,10-dimethylundeca-1,3,5,9-tetraen-2-yl]-1,10-dihydroxy-10-methyl-7-(1-oxopropan-2-ylidene)spiro[4.5]decan-6-yl]propyl decanoate

Traditional Name

3-[(1R,2R,5S,6R,7Z,10S)-2-[(3E,5E)-6,10-dimethylundeca-1,3,5,9-tetraen-2-yl]-1,10-dihydroxy-10-methyl-7-(1-oxopropan-2-ylidene)spiro[4.5]decan-6-yl]propyl decanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCC(=O)OCCC[C@@H]1\C(CC[C@](C)(O)[C@@]11CC[C@@H]([C@H]1O)C(=C)\C=C\C=C(/C)CCC=C(C)C)=C(\C)C=O

InChI Identifier

InChI=1S/C40H64O5/c1-8-9-10-11-12-13-14-23-37(42)45-28-17-22-36-34(33(6)29-41)24-26-39(7,44)40(36)27-25-35(38(40)43)32(5)21-16-20-31(4)19-15-18-30(2)3/h16,18,20-21,29,35-36,38,43-44H,5,8-15,17,19,22-28H2,1-4,6-7H3/b21-16+,31-20+,34-33-/t35-,36-,38-,39+,40+/m1/s1

InChI Key

STJFJPTXDBOCEX-AAKUDDPDSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Iris pseudacorus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Sesterterpenoids

Alternative Parents

Substituents

Sesterterpenoid
Fatty acid ester
Fatty acyl
Alpha,beta-unsaturated aldehyde
Tertiary alcohol
Cyclic alcohol
Enal
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Aldehyde
Organic oxygen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	8.8	ChemAxon
pKa (Strongest Acidic)	14.07	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	190.56 m³·mol⁻¹	ChemAxon
Polarizability	77.43 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

162949266

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-[(1r,2r,5s,6r,7z,10s)-2-[(3e,5e)-6,10-dimethylundeca-1,3,5,9-tetraen-2-yl]-1,10-dihydroxy-10-methyl-7-(1-oxopropan-2-ylidene)spiro[4.5]decan-6-yl]propyl decanoate (NP0203882)

MOL for NP0203882 (3-[(1r,2r,5s,6r,7z,10s)-2-[(3e,5e)-6,10-dimethylundeca-1,3,5,9-tetraen-2-yl]-1,10-dihydroxy-10-methyl-7-(1-oxopropan-2-ylidene)spiro[4.5]decan-6-yl]propyl decanoate)

3D MOL for NP0203882 (3-[(1r,2r,5s,6r,7z,10s)-2-[(3e,5e)-6,10-dimethylundeca-1,3,5,9-tetraen-2-yl]-1,10-dihydroxy-10-methyl-7-(1-oxopropan-2-ylidene)spiro[4.5]decan-6-yl]propyl decanoate)

3D SDF for NP0203882 (3-[(1r,2r,5s,6r,7z,10s)-2-[(3e,5e)-6,10-dimethylundeca-1,3,5,9-tetraen-2-yl]-1,10-dihydroxy-10-methyl-7-(1-oxopropan-2-ylidene)spiro[4.5]decan-6-yl]propyl decanoate)

3D-SDF for NP0203882 (3-[(1r,2r,5s,6r,7z,10s)-2-[(3e,5e)-6,10-dimethylundeca-1,3,5,9-tetraen-2-yl]-1,10-dihydroxy-10-methyl-7-(1-oxopropan-2-ylidene)spiro[4.5]decan-6-yl]propyl decanoate)

PDB for NP0203882 (3-[(1r,2r,5s,6r,7z,10s)-2-[(3e,5e)-6,10-dimethylundeca-1,3,5,9-tetraen-2-yl]-1,10-dihydroxy-10-methyl-7-(1-oxopropan-2-ylidene)spiro[4.5]decan-6-yl]propyl decanoate)

3D PDB for NP0203882 (3-[(1r,2r,5s,6r,7z,10s)-2-[(3e,5e)-6,10-dimethylundeca-1,3,5,9-tetraen-2-yl]-1,10-dihydroxy-10-methyl-7-(1-oxopropan-2-ylidene)spiro[4.5]decan-6-yl]propyl decanoate)

SMILES for NP0203882 (3-[(1r,2r,5s,6r,7z,10s)-2-[(3e,5e)-6,10-dimethylundeca-1,3,5,9-tetraen-2-yl]-1,10-dihydroxy-10-methyl-7-(1-oxopropan-2-ylidene)spiro[4.5]decan-6-yl]propyl decanoate)

INCHI for NP0203882 (3-[(1r,2r,5s,6r,7z,10s)-2-[(3e,5e)-6,10-dimethylundeca-1,3,5,9-tetraen-2-yl]-1,10-dihydroxy-10-methyl-7-(1-oxopropan-2-ylidene)spiro[4.5]decan-6-yl]propyl decanoate)

Structure for NP0203882 (3-[(1r,2r,5s,6r,7z,10s)-2-[(3e,5e)-6,10-dimethylundeca-1,3,5,9-tetraen-2-yl]-1,10-dihydroxy-10-methyl-7-(1-oxopropan-2-ylidene)spiro[4.5]decan-6-yl]propyl decanoate)

3D Structure for NP0203882 (3-[(1r,2r,5s,6r,7z,10s)-2-[(3e,5e)-6,10-dimethylundeca-1,3,5,9-tetraen-2-yl]-1,10-dihydroxy-10-methyl-7-(1-oxopropan-2-ylidene)spiro[4.5]decan-6-yl]propyl decanoate)