NP-MRD: Showing NP-Card for (2r,6s,7ar)-2-[(1e,3e,5e,7e,9e,11e,13e,15e,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]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol (NP0298305)

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Record Information

Version

2.0

Created at

2022-09-10 09:27:05 UTC

Updated at

2022-09-10 09:27:05 UTC

NP-MRD ID

NP0298305

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,6s,7ar)-2-[(1e,3e,5e,7e,9e,11e,13e,15e,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]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol

Description

(2R,6S,7aR)-2-[(1E,3E,5E,7E,9E,11E,13E,15E,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]-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-6-ol belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (2r,6s,7ar)-2-[(1e,3e,5e,7e,9e,11e,13e,15e,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]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol is found in Corallina officinalis. Based on a literature review very few articles have been published on (2R,6S,7aR)-2-[(1E,3E,5E,7E,9E,11E,13E,15E,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]-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-6-ol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102211272D          

 45 47  0  0  1  0            999 V2000
  -11.3087    7.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7212    6.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3087    5.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4837    5.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0712    5.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2462    5.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8337    5.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5962    3.5889    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
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   -4.2962    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.5462    6.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  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
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 28 29  1  0  0  0  0
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 35 36  1  0  0  0  0
 28 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 26 38  1  0  0  0  0
  3 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
  2 45  1  0  0  0  0
M  END

     RDKit          3D

103105  0  0  0  0  0  0  0  0999 V2000
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  4  3  1  0
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 45 43  1  0
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 37 89  1  0
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 32 83  1  0
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 30 78  1  0
 30 79  1  0
 31 80  1  0
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 31 82  1  0
 27 76  1  0
 16 63  1  0
 15 62  1  0
 14 61  1  0
 13 60  1  0
 12 57  1  0
 12 58  1  0
 12 59  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
  1 46  1  0
  1 47  1  0
  1 48  1  0
 45102  1  0
 45103  1  0
 43100  1  6
 44101  1  0
 42 98  1  0
 42 99  1  0
 40 92  1  0
 40 93  1  0
 40 94  1  0
 41 95  1  0
 41 96  1  0
 41 97  1  0
M  END


  Mrv1652309102211272D          

 45 47  0  0  1  0            999 V2000
  -11.3087    7.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7212    6.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3087    5.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4837    5.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0712    5.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2462    5.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8337    5.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8337    4.3034    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    3.5889    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
   -6.3587    4.3034    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
   -5.5337    2.8744    0.0000 C   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
   -4.2962    0.7310    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
   -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
   -1.8212   -0.6979    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
    0.6538   -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
  -11.7212    5.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9460    4.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8645    4.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5462    5.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9587    5.7323    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.7837    5.7323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5462    6.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  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  1  0  0  0  0
 11 13  2  0  0  0  0
 13 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  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 26 25  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 28 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 26 38  1  0  0  0  0
  3 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
  2 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0298305

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H58O3/c1-30(17-13-19-32(3)21-23-37-26-39-41(8,9)28-36(44)29-42(39,10)45-37)15-11-12-16-31(2)18-14-20-33(4)22-24-38-34(5)25-35(43)27-40(38,6)7/h11-24,26,35-37,43-44H,25,27-29H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,30-15+,31-16+,32-19+,33-20+/t35-,36+,37-,42-/m1/s1

> <INCHI_KEY>
VQRDXSHBTRAWGW-KIJFLBQZSA-N

> <FORMULA>
C42H58O3

> <MOLECULAR_WEIGHT>
610.923

> <EXACT_MASS>
610.438595728

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
77.86950405527725

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,6S,7aR)-2-[(1E,3E,5E,7E,9E,11E,13E,15E,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]-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-6-ol

> <JCHEM_LOGP>
8.060191664999998

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.907213404525137

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.1289592104045

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0894992011360718

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
203.83230000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,6S,7aR)-2-[(1E,3E,5E,7E,9E,11E,13E,15E,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]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0     -21.110  13.368   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -21.880  12.034   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -21.110  10.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -19.570  10.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -18.800   9.367   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -17.260   9.367   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -16.490  10.700   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     -14.950   8.033   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -14.180   6.699   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -12.640   6.699   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -11.870   8.033   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -11.870   5.366   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -10.330   5.366   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -9.560   4.032   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.020   4.032   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.250   2.698   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.020   1.365   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.710   2.698   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.940   1.365   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.400   1.365   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.630   0.031   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.400  -1.303   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.090   0.031   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.320  -1.303   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.934   1.417   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.914   1.417   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       7.591  -2.843   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.429  -3.604   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.126  -2.549   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0     -21.880   9.367   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -20.432   8.840   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -22.147   7.850   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -23.420   9.367   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -24.190  10.700   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     -25.730  10.700   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0     -23.420  12.034   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   45                                                  
CONECT    3    2    4   39                                                  
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   14                                                       
CONECT   14   13   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                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   38                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   36                                                  
CONECT   29   28   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   28   37   38                                             
CONECT   37   36                                                            
CONECT   38   36   26                                                       
CONECT   39    3   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43    2                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₅₈O₃

Average Mass

610.9230 Da

Monoisotopic Mass

610.43860 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C42H58O3/c1-30(17-13-19-32(3)21-23-37-26-39-41(8,9)28-36(44)29-42(39,10)45-37)15-11-12-16-31(2)18-14-20-33(4)22-24-38-34(5)25-35(43)27-40(38,6)7/h11-24,26,35-37,43-44H,25,27-29H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,30-15+,31-16+,32-19+,33-20+/t35-,36+,37-,42-/m1/s1

InChI Key

VQRDXSHBTRAWGW-KIJFLBQZSA-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
Corallina officinalis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
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	8.06	ChemAxon
pKa (Strongest Acidic)	15.13	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.69 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	203.83 m³·mol⁻¹	ChemAxon
Polarizability	77.87 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

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

162887939

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,6s,7ar)-2-[(1e,3e,5e,7e,9e,11e,13e,15e,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]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol (NP0298305)

MOL for NP0298305 ((2r,6s,7ar)-2-[(1e,3e,5e,7e,9e,11e,13e,15e,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]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol)

3D MOL for NP0298305 ((2r,6s,7ar)-2-[(1e,3e,5e,7e,9e,11e,13e,15e,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]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol)

3D SDF for NP0298305 ((2r,6s,7ar)-2-[(1e,3e,5e,7e,9e,11e,13e,15e,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]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol)

3D-SDF for NP0298305 ((2r,6s,7ar)-2-[(1e,3e,5e,7e,9e,11e,13e,15e,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]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol)

PDB for NP0298305 ((2r,6s,7ar)-2-[(1e,3e,5e,7e,9e,11e,13e,15e,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]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol)

3D PDB for NP0298305 ((2r,6s,7ar)-2-[(1e,3e,5e,7e,9e,11e,13e,15e,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]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol)

SMILES for NP0298305 ((2r,6s,7ar)-2-[(1e,3e,5e,7e,9e,11e,13e,15e,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]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol)

INCHI for NP0298305 ((2r,6s,7ar)-2-[(1e,3e,5e,7e,9e,11e,13e,15e,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]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol)

Structure for NP0298305 ((2r,6s,7ar)-2-[(1e,3e,5e,7e,9e,11e,13e,15e,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]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol)

3D Structure for NP0298305 ((2r,6s,7ar)-2-[(1e,3e,5e,7e,9e,11e,13e,15e,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]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol)