NP-MRD: Showing NP-Card for (1r,4r)-4-[(1e,3e,5e,7e,9e,11e,13e,15z,17e)-18-[(4r)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-2-en-1-ol (NP0203293)

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Record Information

Version

2.0

Created at

2022-09-04 22:42:56 UTC

Updated at

2022-09-04 22:42:56 UTC

NP-MRD ID

NP0203293

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,4r)-4-[(1e,3e,5e,7e,9e,11e,13e,15z,17e)-18-[(4r)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-2-en-1-ol

Description

(3R,3'R,6'R,9-cis)-beta,epsilon-Carotene-3,3'-diol, also known as neolutein b or (9Z,3R,3'r,6'r)-β,ε-carotene-3,3'-diol, belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone. Animals are unable to synthesise carotenoids de novo, and rely upon the diet as a source of these compounds (3R,3'R,6'R,9-cis)-beta,epsilon-Carotene-3,3'-diol is an extremely weak basic (essentially neutral) compound (based on its pKa). Since carotenoids are among the micronutrients found in cancer preventive foods, detailed qualitative and quantitative determination of these compounds, particularly in fruits and vegetables and in human plasma, have recently become increasingly important (PMID: 1416048 , 15003396 ). Over recent years there has been considerable interest in dietary carotenoids with respect to their potential in alleviating age-related diseases in humans. Carotenoids are isoprenoid molecules that are widespread in nature and are typically seen as pigments in fruits, flowers, birds and crustacea. This attention has been mirrored by significant advances in cloning most of the carotenoid genes and in the genetic manipulation of crop plants with the intention of increasing levels in the diet. (1r,4r)-4-[(1e,3e,5e,7e,9e,11e,13e,15z,17e)-18-[(4r)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-2-en-1-ol is found in Chrysanthemum morifolium and Isatis tinctoria. Studies have shown an inverse relationship between the consumption of certain fruits and vegetables and the risk of epithelial cancer.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652307191923402D          

 42 43  0  0  0  0            999 V2000
 9993.879410000.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.5939 9999.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.310410000.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0249 9999.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.739410000.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4538 9999.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.168310000.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.8828 9999.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.597210000.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3109 9999.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.026610000.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.7402 9999.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.455910000.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.1696 9999.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.883210000.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.7402 9999.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.168310001.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 9993.165010000.0003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10004.597910000.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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10004.5993 9996.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.3137 9996.2874    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10006.0283 9996.6999    0.0000 C   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
  3 18  1  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
  7  8  2  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
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 28  1  1  1  0  0  0
 23 19  1  0  0  0  0
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 37 34  1  0  0  0  0
 41 36  1  6  0  0  0
 39 35  1  0  0  0  0
 30 32  2  0  0  0  0
M  END

     RDKit          3D

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  9 54  1  0
  9 55  1  0
  9 56  1  0
 20 69  1  0
 21 70  1  0
 22 71  1  0
 23 72  1  0
 25 73  1  0
 25 74  1  0
 25 75  1  0
 26 76  1  0
 27 77  1  0
 28 78  1  0
 30 79  1  0
 30 80  1  0
 30 81  1  0
 31 82  1  0
 32 83  1  0
 35 84  1  0
 35 85  1  0
 35 86  1  0
 36 87  1  0
 36 88  1  0
 37 89  1  6
 38 90  1  0
 39 91  1  0
 39 92  1  0
 41 93  1  0
 41 94  1  0
 41 95  1  0
 42 96  1  0
 42 97  1  0
 42 98  1  0
M  END


  Mrv1652307191923402D          

 42 43  0  0  0  0            999 V2000
 9993.879410000.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.5939 9999.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.310410000.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0249 9999.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.739410000.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4538 9999.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.168310000.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.8828 9999.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.597210000.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3109 9999.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.026610000.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.7402 9999.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.455910000.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.1696 9999.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.883210000.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.7402 9999.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.168310001.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.310410001.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.930510001.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.980810001.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.8794 9998.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.0216 9998.7624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9992.450510000.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.736010000.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.7360 9999.1752    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9992.4505 9998.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.1650 9999.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.165010000.0003    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10004.597910000.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.5983 9999.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.312110000.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.3126 9998.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.3391 9998.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.8389 9997.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.8836 9997.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.3140 9995.4614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10006.0282 9997.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.3138 9997.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.5992 9997.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.5993 9996.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.3137 9996.2874    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10006.0283 9996.6999    0.0000 C   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
  3 18  1  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
  7  8  2  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  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
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28  1  1  1  0  0  0
 23 19  1  0  0  0  0
 23 20  1  0  0  0  0
 25 22  1  6  0  0  0
 27 21  1  0  0  0  0
 15 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 37 38  1  0  0  0  0
 37 42  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  1  0  0  0  0
 32 38  1  0  0  0  0
 37 33  1  0  0  0  0
 37 34  1  0  0  0  0
 41 36  1  6  0  0  0
 39 35  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0203293

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(\C=C\C=C(/C)\C=C\[C@H]1C(C)=C[C@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20-/t35-,36+,37-/m0/s1

> <INCHI_KEY>
KBPHJBAIARWVSC-HPIWMWCCSA-N

> <FORMULA>
C40H56O2

> <MOLECULAR_WEIGHT>
568.886

> <EXACT_MASS>
568.428031043

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
72.16859674918909

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4R)-4-[(1E,3E,5E,7E,9E,11E,13E,15Z,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-2-en-1-ol

> <ALOGPS_LOGP>
8.29

> <JCHEM_LOGP>
8.550209330666668

> <ALOGPS_LOGS>
-5.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.907213404525137

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.21727233987641

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9139435291721482

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
195.06340000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.32e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4R)-4-[(1E,3E,5E,7E,9E,11E,13E,15Z,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-2-en-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-JUL-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUL-19         0                                  
HETATM    1  C   UNK     0    8655.2428667.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8656.5758666.666   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8657.9138667.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8659.2468666.666   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8660.5808667.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8661.9148666.666   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8663.2478667.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8664.5818666.666   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8665.9158667.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8667.2478666.666   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8668.5838667.437   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8669.9158666.666   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8671.2518667.437   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8672.5838666.666   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8673.9158667.437   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8669.9158665.129   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8663.2478668.977   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8657.9138668.977   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8651.6048668.634   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8653.5648668.619   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8655.2428664.356   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0    8649.9078664.356   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0    8652.5748667.437   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8651.2418666.667   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8651.2418665.127   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8652.5748664.357   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8653.9088665.127   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8653.9088666.667   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8675.2498666.667   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8675.2508665.127   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    8676.5838667.438   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0    8676.5848664.359   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0    8678.5008663.474   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0    8679.4338661.750   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0    8673.9168662.819   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0    8676.5868658.195   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0    8677.9198662.047   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0    8676.5868662.817   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0    8675.2528662.047   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0    8675.2528660.507   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0    8676.5868659.736   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0    8677.9198660.506   0.000  0.00  0.00           C+0
CONECT    1    2   28                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   18                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   17                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   29                                                       
CONECT   16   12                                                            
CONECT   17    7                                                            
CONECT   18    3                                                            
CONECT   19   23                                                            
CONECT   20   23                                                            
CONECT   21   27                                                            
CONECT   22   25                                                            
CONECT   23   24   28   19   20                                             
CONECT   24   23   25                                                       
CONECT   25   24   26   22                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   21                                                  
CONECT   28   23   27    1                                                  
CONECT   29   15   30   31                                                  
CONECT   30   29   32                                                       
CONECT   31   29                                                            
CONECT   32   38   30                                                       
CONECT   33   37                                                            
CONECT   34   37                                                            
CONECT   35   39                                                            
CONECT   36   41                                                            
CONECT   37   38   42   33   34                                             
CONECT   38   37   39   32                                                  
CONECT   39   38   40   35                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   36                                                  
CONECT   42   37   41                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   86    0
END

View in JSmol

Synonyms

Value	Source
(3R,3'r,6'r,9-cis)-b,epsilon-Carotene-3,3'-diol	Generator
(3R,3'r,6'r,9-cis)-Β,epsilon-carotene-3,3'-diol	Generator
(9Z,3R,3'r,6'r)-Β,ε-carotene-3,3'-diol	HMDB
(9Z,3R,3'r,6'r)-beta,epsilon-carotene-3,3'-diol	HMDB
(9Z,3R,3'r,6'r)-Lutein	HMDB
(3R,3'r,6'r,9-cis)-Β,ε-carotene-3,3'-diol	HMDB
(3R,3'r,6'r,9-cis)-Carotene-3,3'-diol	HMDB
(9Z)-Lutein	HMDB
9-cis-Lutein	HMDB
Neolutein b	HMDB
Neolutein b''	HMDB
(3R,3’R,6’r,9-cis)-β,ε-carotene-3,3’-diol	HMDB
Neolutein b’’	HMDB
(3R,3'R,6'R,9-cis)-beta,epsilon-Carotene-3,3'-diol	HMDB

Chemical Formula

C₄₀H₅₆O₂

Average Mass

568.8860 Da

Monoisotopic Mass

568.42803 Da

IUPAC Name

(1R,4R)-4-[(1E,3E,5E,7E,9E,11E,13E,15Z,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-2-en-1-ol

Traditional Name

(1R,4R)-4-[(1E,3E,5E,7E,9E,11E,13E,15Z,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-2-en-1-ol

CAS Registry Number

Not Available

SMILES

C\C(\C=C\C=C(/C)\C=C\[C@H]1C(C)=C[C@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(C)C

InChI Identifier

InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20-/t35-,36+,37-/m0/s1

InChI Key

KBPHJBAIARWVSC-HPIWMWCCSA-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
Chrysanthemum morifolium	LOTUS Database	35616633
Isatis tinctoria	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Tetraterpenoids

Direct Parent

Xanthophylls

Alternative Parents

Substituents

Xanthophyll
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic 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	8.29	ALOGPS
logP	8.55	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	18.22	ChemAxon
pKa (Strongest Basic)	-0.91	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	195.06 m³·mol⁻¹	ChemAxon
Polarizability	72.17 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

HMDB0002198

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB022900

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

131801655

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,4r)-4-[(1e,3e,5e,7e,9e,11e,13e,15z,17e)-18-[(4r)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-2-en-1-ol (NP0203293)

MOL for NP0203293 ((1r,4r)-4-[(1e,3e,5e,7e,9e,11e,13e,15z,17e)-18-[(4r)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-2-en-1-ol)

3D MOL for NP0203293 ((1r,4r)-4-[(1e,3e,5e,7e,9e,11e,13e,15z,17e)-18-[(4r)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-2-en-1-ol)

3D SDF for NP0203293 ((1r,4r)-4-[(1e,3e,5e,7e,9e,11e,13e,15z,17e)-18-[(4r)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-2-en-1-ol)

3D-SDF for NP0203293 ((1r,4r)-4-[(1e,3e,5e,7e,9e,11e,13e,15z,17e)-18-[(4r)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-2-en-1-ol)

PDB for NP0203293 ((1r,4r)-4-[(1e,3e,5e,7e,9e,11e,13e,15z,17e)-18-[(4r)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-2-en-1-ol)

3D PDB for NP0203293 ((1r,4r)-4-[(1e,3e,5e,7e,9e,11e,13e,15z,17e)-18-[(4r)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-2-en-1-ol)

SMILES for NP0203293 ((1r,4r)-4-[(1e,3e,5e,7e,9e,11e,13e,15z,17e)-18-[(4r)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-2-en-1-ol)

INCHI for NP0203293 ((1r,4r)-4-[(1e,3e,5e,7e,9e,11e,13e,15z,17e)-18-[(4r)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-2-en-1-ol)

Structure for NP0203293 ((1r,4r)-4-[(1e,3e,5e,7e,9e,11e,13e,15z,17e)-18-[(4r)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-2-en-1-ol)

3D Structure for NP0203293 ((1r,4r)-4-[(1e,3e,5e,7e,9e,11e,13e,15z,17e)-18-[(4r)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-2-en-1-ol)