NP-MRD: Showing NP-Card for (1r,3s)-6-[(3e,5e,7e,9e,11e,13e,15z)-16-[(6s,7ar)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]-1,5,5-trimethylcyclohexane-1,3-diol (NP0153682)

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Record Information

Version

2.0

Created at

2022-09-02 10:23:06 UTC

Updated at

2022-09-02 10:23:06 UTC

NP-MRD ID

NP0153682

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3s)-6-[(3e,5e,7e,9e,11e,13e,15z)-16-[(6s,7ar)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]-1,5,5-trimethylcyclohexane-1,3-diol

Description

Neochrome, also known as (8'r)-neochrome, 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. (1r,3s)-6-[(3e,5e,7e,9e,11e,13e,15z)-16-[(6s,7ar)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]-1,5,5-trimethylcyclohexane-1,3-diol is found in Avena sativa, Euglena viridis, Hibiscus syriacus, Laminaria digitata, Mangifera indica and Ranunculus acris. (1r,3s)-6-[(3e,5e,7e,9e,11e,13e,15z)-16-[(6s,7ar)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]-1,5,5-trimethylcyclohexane-1,3-diol was first documented in 2015 (PMID: 26340326). Based on a literature review a significant number of articles have been published on Neochrome (PMID: 31428582) (PMID: 28530801) (PMID: 27385558) (PMID: 26843269) (PMID: 26304393) (PMID: 26211429).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022212232D          

 44 46  0  0  1  0            999 V2000
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  1  2  1  0  0  0  0
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M  END

     RDKit          3D

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 38 35  1  0
 35 36  1  0
 35 37  1  0
 35 34  1  0
 34 33  2  0
 29 21  1  0
 33 32  1  0
 34 42  1  0
 13 58  1  0
 13 59  1  0
 13 60  1  0
 14 61  1  0
 15 62  1  0
 16 63  1  0
 18 64  1  0
 18 65  1  0
 18 66  1  0
 19 67  1  0
 23 68  1  0
 23 69  1  0
 23 70  1  0
 24 71  1  0
 24 72  1  0
 24 73  1  0
 25 74  1  0
 25 75  1  0
 26 76  1  1
 27 77  1  0
 28 78  1  0
 28 79  1  0
 30 80  1  0
 30 81  1  0
 30 82  1  0
 31 83  1  0
 11 57  1  0
 10 56  1  0
  9 55  1  0
  8 54  1  0
  7 51  1  0
  7 52  1  0
  7 53  1  0
  5 50  1  0
  4 49  1  0
  3 48  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
 32 84  1  6
 43 98  1  0
 43 99  1  0
 43100  1  0
 41 96  1  0
 41 97  1  0
 39 94  1  6
 40 95  1  0
 38 92  1  0
 38 93  1  0
 36 86  1  0
 36 87  1  0
 36 88  1  0
 37 89  1  0
 37 90  1  0
 37 91  1  0
 33 85  1  0
M  END


  Mrv1652309022212232D          

 44 46  0  0  1  0            999 V2000
   -0.5837    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -2.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -3.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -3.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -4.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -4.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -5.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -6.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -7.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -7.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -7.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -8.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -9.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -9.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -9.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712  -10.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837  -11.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9962  -12.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837  -12.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0483  -12.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0483  -13.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9962  -13.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212  -13.5584    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2337  -14.2729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2337  -12.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212  -12.1295    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5208  -11.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8500  -11.3050    0.0000 O   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 C   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
    2.1075    0.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1681    0.7590    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  2  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 O   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  2  0  0  0  0  0  0  0  0  0
    1.8371   -1.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 O   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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  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 14  1  0  0  0  0
 14 15  2  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
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 21 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  1  0  0  0
  2 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 34 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 32 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0153682

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(\C=C\C=C(/C)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)=C/C=C/C=C(\C)/C=C/C=C(/C)C1O[C@]2(C)C[C@@H](O)CC(C)(C)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O4/c1-28(17-13-18-30(3)21-22-35-37(5,6)24-32(41)26-39(35,9)43)15-11-12-16-29(2)19-14-20-31(4)34-23-36-38(7,8)25-33(42)27-40(36,10)44-34/h11-21,23,32-34,41-43H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20-/t22?,32-,33-,34?,39+,40+/m0/s1

> <INCHI_KEY>
ZVKXPPXCNUMUOR-WYZRDEAWSA-N

> <FORMULA>
C40H56O4

> <MOLECULAR_WEIGHT>
600.884

> <EXACT_MASS>
600.417860283

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
73.44648401256563

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S)-6-[(3E,5E,7E,9E,11E,13E,15Z)-16-[(6S,7aR)-6-hydroxy-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-yl]-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]-1,5,5-trimethylcyclohexane-1,3-diol

> <ALOGPS_LOGP>
7.82

> <JCHEM_LOGP>
6.420861304333332

> <ALOGPS_LOGS>
-5.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.925104777671738

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.004329093520006

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7423933654223616

> <JCHEM_POLAR_SURFACE_AREA>
69.92

> <JCHEM_REFRACTIVITY>
193.90590000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.16e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S)-6-[(3E,5E,7E,9E,11E,13E,15Z)-16-[(6S,7aR)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]-1,5,5-trimethylcyclohexane-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.090   0.031   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.320  -1.303   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.090  -2.637   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.320  -3.970   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.090  -5.304   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.320  -6.638   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.220  -6.638   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.090  -7.971   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.320  -9.305   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.090 -10.639   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.320 -11.972   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.090 -13.306   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.630 -13.306   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.320 -14.640   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.090 -15.973   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.320 -17.307   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.090 -18.641   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.630 -18.641   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.320 -19.974   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.090 -21.308   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.860 -22.642   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.090 -23.975   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.090 -22.985   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.090 -24.965   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.860 -25.309   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.400 -25.309   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.170 -26.643   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.170 -23.975   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.400 -22.642   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.706 -21.826   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.453 -21.103   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.934   1.417   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.914   1.417   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       7.591  -2.843   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.429  -3.604   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       2.126  -2.549   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   32                                                  
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                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   29                                                  
CONECT   22   21   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   21   30   31                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32    2   33   44                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   42                                                  
CONECT   35   34   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   34   43   44                                             
CONECT   43   42                                                            
CONECT   44   42   32                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   92    0
END

View in JSmol

Synonyms

Value	Source
(8'r)-Neochrome	MeSH
(8's)-Neochrome	MeSH

Chemical Formula

C₄₀H₅₆O₄

Average Mass

600.8840 Da

Monoisotopic Mass

600.41786 Da

IUPAC Name

(1R,3S)-6-[(3E,5E,7E,9E,11E,13E,15Z)-16-[(6S,7aR)-6-hydroxy-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-yl]-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]-1,5,5-trimethylcyclohexane-1,3-diol

Traditional Name

(1R,3S)-6-[(3E,5E,7E,9E,11E,13E,15Z)-16-[(6S,7aR)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]-1,5,5-trimethylcyclohexane-1,3-diol

CAS Registry Number

Not Available

SMILES

C\C(\C=C\C=C(/C)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)=C/C=C/C=C(\C)/C=C/C=C(/C)C1O[C@]2(C)C[C@@H](O)CC(C)(C)C2=C1

InChI Identifier

InChI=1S/C40H56O4/c1-28(17-13-18-30(3)21-22-35-37(5,6)24-32(41)26-39(35,9)43)15-11-12-16-29(2)19-14-20-31(4)34-23-36-38(7,8)25-33(42)27-40(36,10)44-34/h11-21,23,32-34,41-43H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20-/t22?,32-,33-,34?,39+,40+/m0/s1

InChI Key

ZVKXPPXCNUMUOR-WYZRDEAWSA-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
Avena sativa	LOTUS Database	35616633
Euglena viridis	LOTUS Database	35616633
Hibiscus syriacus	LOTUS Database	35616633
Laminaria digitata	LOTUS Database	35616633
Mangifera indica	LOTUS Database	35616633
Ranunculus acris	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
Benzofuran
Tertiary alcohol
Dihydrofuran
Cyclic alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
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	7.82	ALOGPS
logP	6.42	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	14	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	69.92 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	193.91 m³·mol⁻¹	ChemAxon
Polarizability	73.45 Å³	ChemAxon
Number of Rings	3	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

C00023254

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

NEOchrome

METLIN ID

Not Available

PubChem Compound

101526842

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Rotimi SO, Rotimi OA, Salako AA, Jibrin P, Oyelade J, Iweala EEJ: Gene Expression Profiling Analysis Reveals Putative Phytochemotherapeutic Target for Castration-Resistant Prostate Cancer. Front Oncol. 2019 Aug 2;9:714. doi: 10.3389/fonc.2019.00714. eCollection 2019. [PubMed:31428582 ]
Iwata T, Nozaki D, Yamamoto A, Koyama T, Nishina Y, Shiga K, Tokutomi S, Unno M, Kandori H: Hydrogen Bonding Environment of the N3-H Group of Flavin Mononucleotide in the Light Oxygen Voltage Domains of Phototropins. Biochemistry. 2017 Jun 20;56(24):3099-3108. doi: 10.1021/acs.biochem.7b00057. Epub 2017 Jun 5. [PubMed:28530801 ]
Escudero-Lopez B, Cerrillo I, Gil-Izquierdo A, Hornero-Mendez D, Herrero-Martin G, Berna G, Medina S, Ferreres F, Martin F, Fernandez-Pachon MS: Effect of thermal processing on the profile of bioactive compounds and antioxidant capacity of fermented orange juice. Int J Food Sci Nutr. 2016 Nov;67(7):779-88. doi: 10.1080/09637486.2016.1204428. Epub 2016 Jul 7. [PubMed:27385558 ]
Li FW, Mathews S: Evolutionary aspects of plant photoreceptors. J Plant Res. 2016 Mar;129(2):115-22. doi: 10.1007/s10265-016-0785-4. Epub 2016 Feb 3. [PubMed:26843269 ]
Kanegae T: Intramolecular co-action of two independent photosensory modules in the fern phytochrome 3. Plant Signal Behav. 2015;10(11):e1086857. doi: 10.1080/15592324.2015.1086857. [PubMed:26340326 ]
Yuan F, Qian MC: Development of C13-norisoprenoids, carotenoids and other volatile compounds in Vitis vinifera L. Cv. Pinot noir grapes. Food Chem. 2016 Feb 1;192:633-41. doi: 10.1016/j.foodchem.2015.07.050. Epub 2015 Jul 16. [PubMed:26304393 ]
Berto A, Ribeiro AB, Sentandreu E, de Souza NE, Mercadante AZ, Chiste RC, Fernandes E: The seed of the Amazonian fruit Couepia bracteosa exhibits higher scavenging capacity against ROS and RNS than its shell and pulp extracts. Food Funct. 2015 Sep;6(9):3081-90. doi: 10.1039/c5fo00722d. [PubMed:26211429 ]
Nascimento TCD, Pinheiro PN, Fernandes AS, Caetano PA, Jacob-Lopes E, Zepka LQ: Insights on the Bioaccessibility of Natural Pigments from Diatom Chaetoceros calcitrans. Molecules. 2022 May 21;27(10). pii: molecules27103305. doi: 10.3390/molecules27103305. [PubMed:35630782 ]
Maswanna T, Maneeruttanarungroj C: Identification of major carotenoids from green alga Tetraspora sp. CU2551: partial purification and characterization of lutein, canthaxanthin, neochrome, and beta-carotene. World J Microbiol Biotechnol. 2022 Jun 11;38(8):129. doi: 10.1007/s11274-022-03320-6. [PubMed:35689122 ]
LOTUS database [Link]

Showing NP-Card for (1r,3s)-6-[(3e,5e,7e,9e,11e,13e,15z)-16-[(6s,7ar)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]-1,5,5-trimethylcyclohexane-1,3-diol (NP0153682)

MOL for NP0153682 ((1r,3s)-6-[(3e,5e,7e,9e,11e,13e,15z)-16-[(6s,7ar)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]-1,5,5-trimethylcyclohexane-1,3-diol)

3D MOL for NP0153682 ((1r,3s)-6-[(3e,5e,7e,9e,11e,13e,15z)-16-[(6s,7ar)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]-1,5,5-trimethylcyclohexane-1,3-diol)

3D SDF for NP0153682 ((1r,3s)-6-[(3e,5e,7e,9e,11e,13e,15z)-16-[(6s,7ar)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]-1,5,5-trimethylcyclohexane-1,3-diol)

3D-SDF for NP0153682 ((1r,3s)-6-[(3e,5e,7e,9e,11e,13e,15z)-16-[(6s,7ar)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]-1,5,5-trimethylcyclohexane-1,3-diol)

PDB for NP0153682 ((1r,3s)-6-[(3e,5e,7e,9e,11e,13e,15z)-16-[(6s,7ar)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]-1,5,5-trimethylcyclohexane-1,3-diol)

3D PDB for NP0153682 ((1r,3s)-6-[(3e,5e,7e,9e,11e,13e,15z)-16-[(6s,7ar)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]-1,5,5-trimethylcyclohexane-1,3-diol)

SMILES for NP0153682 ((1r,3s)-6-[(3e,5e,7e,9e,11e,13e,15z)-16-[(6s,7ar)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]-1,5,5-trimethylcyclohexane-1,3-diol)

INCHI for NP0153682 ((1r,3s)-6-[(3e,5e,7e,9e,11e,13e,15z)-16-[(6s,7ar)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]-1,5,5-trimethylcyclohexane-1,3-diol)

Structure for NP0153682 ((1r,3s)-6-[(3e,5e,7e,9e,11e,13e,15z)-16-[(6s,7ar)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]-1,5,5-trimethylcyclohexane-1,3-diol)

3D Structure for NP0153682 ((1r,3s)-6-[(3e,5e,7e,9e,11e,13e,15z)-16-[(6s,7ar)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene]-1,5,5-trimethylcyclohexane-1,3-diol)