NP-MRD: Showing NP-Card for 1-{2-[16-(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-yl]-5-methoxy-3,3-dimethylcyclopent-1-en-1-yl}ethanone (NP0301628)

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Record Information

Version

2.0

Created at

2022-09-10 14:42:44 UTC

Updated at

2022-09-10 14:42:44 UTC

NP-MRD ID

NP0301628

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-{2-[16-(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-yl]-5-methoxy-3,3-dimethylcyclopent-1-en-1-yl}ethanone

Description

1-{2-[16-(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-yl]-5-methoxy-3,3-dimethylcyclopent-1-en-1-yl}ethan-1-one belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 1-{2-[16-(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-yl]-5-methoxy-3,3-dimethylcyclopent-1-en-1-yl}ethanone is found in Pittosporum tobira. 1-{2-[16-(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-yl]-5-methoxy-3,3-dimethylcyclopent-1-en-1-yl}ethan-1-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161506232D          

 45 47  0  0  0  0            999 V2000
  -12.7619    4.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0082    4.1204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3407    4.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3407    5.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5561    5.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8917    6.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8417    6.0978    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
  -10.5561    4.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3012    3.5658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8532    2.9527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4942    3.3942    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    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
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   -3.8837    1.4455    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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1212    3.5889    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 13  8  1  4  0  0  0
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 32 33  1  0  0  0  0
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 42 43  2  0  0  0  0
 31 43  1  0  0  0  0
 19 44  1  0  0  0  0
 15 45  1  0  0  0  0
M  END

     RDKit          3D

101103  0  0  0  0  0  0  0  0999 V2000
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  1 47  1  0
  1 48  1  0
  3 49  1  6
  4 50  1  0
  4 51  1  0
  6 52  1  0
  6 53  1  0
  6 54  1  0
  7 55  1  0
  7 56  1  0
  7 57  1  0
  9 58  1  0
 10 59  1  0
 12 60  1  0
 12 61  1  0
 12 62  1  0
 13 63  1  0
 14 64  1  0
 15 65  1  0
 17 66  1  0
 17 67  1  0
 17 68  1  0
 18 69  1  0
 19 70  1  0
 20 71  1  0
 21 72  1  0
 23 73  1  0
 23 74  1  0
 23 75  1  0
 24 76  1  0
 25 77  1  0
 26 78  1  0
 28 79  1  0
 28 80  1  0
 28 81  1  0
 29 82  1  6
 40 96  1  0
 40 97  1  0
 40 98  1  0
 38 94  1  0
 38 95  1  0
 36 92  1  6
 37 93  1  0
 35 90  1  0
 35 91  1  0
 33 84  1  0
 33 85  1  0
 33 86  1  0
 34 87  1  0
 34 88  1  0
 34 89  1  0
 30 83  1  0
 44 99  1  0
 44100  1  0
 44101  1  0
M  END


  Mrv1533004161506232D          

 45 47  0  0  0  0            999 V2000
  -12.7619    4.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0082    4.1204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3407    4.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3407    5.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5561    5.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8917    6.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8417    6.0978    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
  -10.5561    4.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3012    3.5658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8532    2.9527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4942    3.3942    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    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    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
   -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  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 O   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
    1.8371    0.5350    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
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   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
    3.1681   -2.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1075   -2.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1212    3.5889    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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13  8  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  4  0  0  0
 17 18  2  0  0  0  0
 18 19  1  4  0  0  0
 19 20  2  0  0  0  0
 20 21  1  4  0  0  0
 21 22  2  0  0  0  0
 22 23  1  4  0  0  0
 23 24  2  0  0  0  0
 24 25  1  4  0  0  0
 26 24  1  4  0  0  0
 26 27  2  0  0  0  0
 28 27  1  4  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 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
 33 42  1  0  0  0  0
 42 43  2  0  0  0  0
 31 43  1  0  0  0  0
 19 44  1  0  0  0  0
 15 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0301628

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1CC(C)(C)C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C2OC3(C)CC(O)CC(C)(C)C3=C2)=C1C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C41H56O4/c1-28(18-14-19-30(3)22-23-34-38(32(5)42)36(44-11)27-39(34,6)7)16-12-13-17-29(2)20-15-21-31(4)35-24-37-40(8,9)25-33(43)26-41(37,10)45-35/h12-24,33,35-36,43H,25-27H2,1-11H3

> <INCHI_KEY>
LQTYTDQLTBOONL-UHFFFAOYSA-N

> <FORMULA>
C41H56O4

> <MOLECULAR_WEIGHT>
612.895

> <EXACT_MASS>
612.417860283

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
75.78507780798432

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{2-[16-(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-yl]-5-methoxy-3,3-dimethylcyclopent-1-en-1-yl}ethan-1-one

> <ALOGPS_LOGP>
8.16

> <JCHEM_LOGP>
7.408759411999998

> <ALOGPS_LOGS>
-6.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.39151334246187

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.12893519984782

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7423933654223616

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
198.77820000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.49e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{2-[16-(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-yl]-5-methoxy-3,3-dimethylcyclopent-1-en-1-yl}ethanone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0     -23.822   8.318   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0     -22.415   7.691   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0     -21.169   8.597   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -21.169  10.137   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -19.705  10.612   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -20.331  12.019   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -18.371  11.382   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -18.800   9.367   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -19.705   8.121   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -19.229   6.656   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0     -20.259   5.512   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0     -17.723   6.336   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -17.260   9.367   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -16.490   8.033   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -14.950   8.033   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -14.180   6.699   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -12.640   6.699   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -11.870   5.366   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -10.330   5.366   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -9.560   4.032   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.020   4.032   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.250   2.698   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.710   2.698   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.940   1.365   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.710   0.031   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.400   1.365   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.630   0.031   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.090   0.031   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.320  -1.303   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.090  -2.637   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.126  -0.057   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.429   0.999   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       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       7.591   0.237   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.914  -4.023   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.934  -4.023   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       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -9.560   6.699   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -14.180   9.367   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5    9   13                                                  
CONECT    9    8    3   10                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    8   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   45                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   44                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   43                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35   42                                             
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39   33   43                                                  
CONECT   43   42   31                                                       
CONECT   44   19                                                            
CONECT   45   15                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₅₆O₄

Average Mass

612.8950 Da

Monoisotopic Mass

612.41786 Da

IUPAC Name

1-{2-[16-(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-yl]-5-methoxy-3,3-dimethylcyclopent-1-en-1-yl}ethan-1-one

Traditional Name

1-{2-[16-(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-yl]-5-methoxy-3,3-dimethylcyclopent-1-en-1-yl}ethanone

CAS Registry Number

Not Available

SMILES

COC1CC(C)(C)C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C2OC3(C)CC(O)CC(C)(C)C3=C2)=C1C(C)=O

InChI Identifier

InChI=1S/C41H56O4/c1-28(18-14-19-30(3)22-23-34-38(32(5)42)36(44-11)27-39(34,6)7)16-12-13-17-29(2)20-15-21-31(4)35-24-37-40(8,9)25-33(43)26-41(37,10)45-35/h12-24,33,35-36,43H,25-27H2,1-11H3

InChI Key

LQTYTDQLTBOONL-UHFFFAOYSA-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
Pittosporum tobira	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
Cyclic alcohol
Dihydrofuran
Ketone
Secondary alcohol
Ether
Dialkyl ether
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
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	8.16	ALOGPS
logP	7.41	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	15.13	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	198.78 m³·mol⁻¹	ChemAxon
Polarizability	75.79 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

85356140

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-{2-[16-(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-yl]-5-methoxy-3,3-dimethylcyclopent-1-en-1-yl}ethanone (NP0301628)

MOL for NP0301628 (1-{2-[16-(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-yl]-5-methoxy-3,3-dimethylcyclopent-1-en-1-yl}ethanone)

3D MOL for NP0301628 (1-{2-[16-(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-yl]-5-methoxy-3,3-dimethylcyclopent-1-en-1-yl}ethanone)

3D SDF for NP0301628 (1-{2-[16-(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-yl]-5-methoxy-3,3-dimethylcyclopent-1-en-1-yl}ethanone)

3D-SDF for NP0301628 (1-{2-[16-(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-yl]-5-methoxy-3,3-dimethylcyclopent-1-en-1-yl}ethanone)

PDB for NP0301628 (1-{2-[16-(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-yl]-5-methoxy-3,3-dimethylcyclopent-1-en-1-yl}ethanone)

3D PDB for NP0301628 (1-{2-[16-(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-yl]-5-methoxy-3,3-dimethylcyclopent-1-en-1-yl}ethanone)

SMILES for NP0301628 (1-{2-[16-(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-yl]-5-methoxy-3,3-dimethylcyclopent-1-en-1-yl}ethanone)

INCHI for NP0301628 (1-{2-[16-(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-yl]-5-methoxy-3,3-dimethylcyclopent-1-en-1-yl}ethanone)

Structure for NP0301628 (1-{2-[16-(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-yl]-5-methoxy-3,3-dimethylcyclopent-1-en-1-yl}ethanone)

3D Structure for NP0301628 (1-{2-[16-(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-yl]-5-methoxy-3,3-dimethylcyclopent-1-en-1-yl}ethanone)