NP-MRD: Showing NP-Card for (2s,6s,7ar)-2-[(2e,4e,6e,8e,10e,12e,14e)-15-[(2s,6s,7ar)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-6,11-dimethylhexadeca-2,4,6,8,10,12,14-heptaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol (NP0228923)

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Record Information

Version

2.0

Created at

2022-09-06 08:46:03 UTC

Updated at

2022-09-06 08:46:03 UTC

NP-MRD ID

NP0228923

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,6s,7ar)-2-[(2e,4e,6e,8e,10e,12e,14e)-15-[(2s,6s,7ar)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-6,11-dimethylhexadeca-2,4,6,8,10,12,14-heptaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol

Description

(8S,8's)-auroxanthin belongs to the class of organic compounds known as tetraterpenoids. These are terpenoid molecules containing 10 consecutively linked isoprene units. Thus, (8S,8's)-auroxanthin is considered to be an isoprenoid. (2s,6s,7ar)-2-[(2e,4e,6e,8e,10e,12e,14e)-15-[(2s,6s,7ar)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-6,11-dimethylhexadeca-2,4,6,8,10,12,14-heptaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol is found in Rosa foetida. (2s,6s,7ar)-2-[(2e,4e,6e,8e,10e,12e,14e)-15-[(2s,6s,7ar)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-6,11-dimethylhexadeca-2,4,6,8,10,12,14-heptaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol was first documented in 2016 (PMID: 27960276). Based on a literature review very few articles have been published on (8s,8's)-auroxanthin.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062210462D          

 44 47  0  0  1  0            999 V2000
   -5.1212    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5337    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3587    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7712    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5962    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0087    4.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5962    5.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8337    4.3034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3186    3.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1032    3.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8177    3.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2874    2.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3480    2.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5322    3.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5322    4.7159    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.2467    5.1284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8177    5.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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  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
  8  6  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
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 17 18  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
  8 20  1  0  0  0  0
  2 21  2  0  0  0  0
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 39 40  1  6  0  0  0
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 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

     RDKit          3D

100103  0  0  0  0  0  0  0  0999 V2000
   -2.2661    1.2823   -0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4 49  1  0
  5 50  1  0
  7 51  1  0
  7 52  1  0
  7 53  1  0
  8 54  1  6
 19 68  1  0
 19 69  1  0
 19 70  1  0
 17 66  1  0
 17 67  1  0
 15 64  1  6
 16 65  1  0
 14 62  1  0
 14 63  1  0
 12 56  1  0
 12 57  1  0
 12 58  1  0
 13 59  1  0
 13 60  1  0
 13 61  1  0
  9 55  1  0
 21 71  1  0
 22 72  1  0
 23 73  1  0
 24 74  1  0
 26 75  1  0
 26 76  1  0
 26 77  1  0
 27 78  1  0
 28 79  1  0
 29 80  1  0
 31 81  1  0
 31 82  1  0
 31 83  1  0
 32 84  1  1
 43 98  1  0
 43 99  1  0
 43100  1  0
 41 96  1  0
 41 97  1  0
 39 94  1  1
 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


  Mrv1652309062210462D          

 44 47  0  0  1  0            999 V2000
   -5.1212    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5337    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3587    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7712    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5962    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0087    4.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5962    5.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8337    4.3034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3186    3.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1032    3.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8177    3.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2874    2.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3480    2.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5322    3.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5322    4.7159    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.2467    5.1284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8177    5.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1032    4.7159    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.0170    5.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3186    4.9708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1212    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
    0.6538   -0.6979    0.0000 C   0  0  2  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  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
  8  6  1  6  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  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
  8 20  1  0  0  0  0
  2 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 32 30  1  6  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>
NP0228923

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O4/c1-27(17-13-19-29(3)33-21-35-37(5,6)23-31(41)25-39(35,9)43-33)15-11-12-16-28(2)18-14-20-30(4)34-22-36-38(7,8)24-32(42)26-40(36,10)44-34/h11-22,31-34,41-42H,23-26H2,1-10H3/b12-11+,17-13+,18-14+,27-15+,28-16+,29-19+,30-20+/t31-,32-,33-,34-,39+,40+/m0/s1

> <INCHI_KEY>
YLUSVJDFTAATNS-ZJRXGRKVSA-N

> <FORMULA>
C40H56O4

> <MOLECULAR_WEIGHT>
600.884

> <EXACT_MASS>
600.417860283

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
73.53086715469848

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,6S,7aR)-2-[(2E,4E,6E,8E,10E,12E,14E)-15-[(2S,6S,7aR)-6-hydroxy-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-yl]-6,11-dimethylhexadeca-2,4,6,8,10,12,14-heptaen-2-yl]-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-6-ol

> <JCHEM_LOGP>
6.715307937333332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.429988922453276

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.827928931125314

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7423933654223616

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
192.0766

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,6S,7aR)-2-[(2E,4E,6E,8E,10E,12E,14E)-15-[(2S,6S,7aR)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-6,11-dimethylhexadeca-2,4,6,8,10,12,14-heptaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -9.560   6.699   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.330   5.366   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.870   5.366   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.640   6.699   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -14.180   6.699   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -14.950   8.033   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -14.180   9.367   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -16.490   8.033   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -17.395   6.787   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -18.859   7.263   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -20.193   6.493   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -19.203   5.313   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -21.183   5.313   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -21.527   7.263   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -21.527   8.803   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0     -22.860   9.573   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0     -20.193   9.573   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -18.859   8.803   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -18.698  10.334   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0     -17.395   9.279   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -9.560   4.032   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -8.020   4.032   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.250   2.698   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.710   2.698   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.940   1.365   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.710   0.031   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.400   1.365   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.630   0.031   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.090   0.031   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.320  -1.303   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.090  -2.637   0.000  0.00  0.00           C+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   21                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   20                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   18                                                  
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   10   19   20                                             
CONECT   19   18                                                            
CONECT   20   18    8                                                       
CONECT   21    2   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   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   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₅₆O₄

Average Mass

600.8840 Da

Monoisotopic Mass

600.41786 Da

IUPAC Name

(2S,6S,7aR)-2-[(2E,4E,6E,8E,10E,12E,14E)-15-[(2S,6S,7aR)-6-hydroxy-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-yl]-6,11-dimethylhexadeca-2,4,6,8,10,12,14-heptaen-2-yl]-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-6-ol

Traditional Name

(2S,6S,7aR)-2-[(2E,4E,6E,8E,10E,12E,14E)-15-[(2S,6S,7aR)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-6,11-dimethylhexadeca-2,4,6,8,10,12,14-heptaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C40H56O4/c1-27(17-13-19-29(3)33-21-35-37(5,6)23-31(41)25-39(35,9)43-33)15-11-12-16-28(2)18-14-20-30(4)34-22-36-38(7,8)24-32(42)26-40(36,10)44-34/h11-22,31-34,41-42H,23-26H2,1-10H3/b12-11+,17-13+,18-14+,27-15+,28-16+,29-19+,30-20+/t31-,32-,33-,34-,39+,40+/m0/s1

InChI Key

YLUSVJDFTAATNS-ZJRXGRKVSA-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
Rosa foetida	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetraterpenoids. These are terpenoid molecules containing 10 consecutively linked isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Tetraterpenoids

Direct Parent

Tetraterpenoids

Alternative Parents

Substituents

Tetraterpenoid
Benzofuran
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	6.72	ChemAxon
pKa (Strongest Acidic)	14.83	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	58.92 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	192.08 m³·mol⁻¹	ChemAxon
Polarizability	73.53 Å³	ChemAxon
Number of Rings	4	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

59700096

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163007076

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Araki M, Kaku N, Harada M, Ando Y, Yamaguchi R, Shindo K: Production of Auroxanthins from Violaxanthin and 9-cis-Violaxanthin by Acidic Treatment and the Antioxidant Activities of Violaxanthin, 9-cis-Violaxanthin, and Auroxanthins. J Agric Food Chem. 2016 Dec 14;64(49):9352-9355. doi: 10.1021/acs.jafc.6b04506. Epub 2016 Dec 5. [PubMed:27960276 ]
LOTUS database [Link]

Showing NP-Card for (2s,6s,7ar)-2-[(2e,4e,6e,8e,10e,12e,14e)-15-[(2s,6s,7ar)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-6,11-dimethylhexadeca-2,4,6,8,10,12,14-heptaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol (NP0228923)

MOL for NP0228923 ((2s,6s,7ar)-2-[(2e,4e,6e,8e,10e,12e,14e)-15-[(2s,6s,7ar)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-6,11-dimethylhexadeca-2,4,6,8,10,12,14-heptaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol)

3D MOL for NP0228923 ((2s,6s,7ar)-2-[(2e,4e,6e,8e,10e,12e,14e)-15-[(2s,6s,7ar)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-6,11-dimethylhexadeca-2,4,6,8,10,12,14-heptaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol)

3D SDF for NP0228923 ((2s,6s,7ar)-2-[(2e,4e,6e,8e,10e,12e,14e)-15-[(2s,6s,7ar)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-6,11-dimethylhexadeca-2,4,6,8,10,12,14-heptaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol)

3D-SDF for NP0228923 ((2s,6s,7ar)-2-[(2e,4e,6e,8e,10e,12e,14e)-15-[(2s,6s,7ar)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-6,11-dimethylhexadeca-2,4,6,8,10,12,14-heptaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol)

PDB for NP0228923 ((2s,6s,7ar)-2-[(2e,4e,6e,8e,10e,12e,14e)-15-[(2s,6s,7ar)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-6,11-dimethylhexadeca-2,4,6,8,10,12,14-heptaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol)

3D PDB for NP0228923 ((2s,6s,7ar)-2-[(2e,4e,6e,8e,10e,12e,14e)-15-[(2s,6s,7ar)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-6,11-dimethylhexadeca-2,4,6,8,10,12,14-heptaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol)

SMILES for NP0228923 ((2s,6s,7ar)-2-[(2e,4e,6e,8e,10e,12e,14e)-15-[(2s,6s,7ar)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-6,11-dimethylhexadeca-2,4,6,8,10,12,14-heptaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol)

INCHI for NP0228923 ((2s,6s,7ar)-2-[(2e,4e,6e,8e,10e,12e,14e)-15-[(2s,6s,7ar)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-6,11-dimethylhexadeca-2,4,6,8,10,12,14-heptaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol)

Structure for NP0228923 ((2s,6s,7ar)-2-[(2e,4e,6e,8e,10e,12e,14e)-15-[(2s,6s,7ar)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-6,11-dimethylhexadeca-2,4,6,8,10,12,14-heptaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol)

3D Structure for NP0228923 ((2s,6s,7ar)-2-[(2e,4e,6e,8e,10e,12e,14e)-15-[(2s,6s,7ar)-6-hydroxy-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl]-6,11-dimethylhexadeca-2,4,6,8,10,12,14-heptaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol)