NP-MRD: Showing NP-Card for methyl 1-[2-(furan-3-yl)-2-oxoethyl]-4a-hydroxy-1,2-dimethyl-3,4,5,8,9,9a-hexahydro-2h-benzo[7]annulene-6-carboxylate (NP0328820)

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Record Information

Version

2.0

Created at

2022-09-12 12:38:12 UTC

Updated at

2022-09-12 12:38:13 UTC

NP-MRD ID

NP0328820

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 1-[2-(furan-3-yl)-2-oxoethyl]-4a-hydroxy-1,2-dimethyl-3,4,5,8,9,9a-hexahydro-2h-benzo[7]annulene-6-carboxylate

Description

Methyl 1-[2-(furan-3-yl)-2-oxoethyl]-4a-hydroxy-1,2-dimethyl-2,3,4,4a,5,8,9,9a-octahydro-1H-benzo[7]annulene-6-carboxylate belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. methyl 1-[2-(furan-3-yl)-2-oxoethyl]-4a-hydroxy-1,2-dimethyl-3,4,5,8,9,9a-hexahydro-2h-benzo[7]annulene-6-carboxylate is found in Aparisthmium cordatum and Croton palanostigma. Methyl 1-[2-(furan-3-yl)-2-oxoethyl]-4a-hydroxy-1,2-dimethyl-2,3,4,4a,5,8,9,9a-octahydro-1H-benzo[7]annulene-6-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231521092D          

 26 28  0  0  0  0            999 V2000
    3.8330    3.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6488    3.2504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502    2.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7660    2.3595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    1.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938    1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    0.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    0.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9248    2.3293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    1.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431    0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8847   -0.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6593   -0.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2222   -1.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6095   -1.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3977   -1.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8897   -1.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1145   -1.4981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1433   -0.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9363   -0.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    2.0210    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 21 25  1  0  0  0  0
 10 26  1  0  0  0  0
  5 26  1  0  0  0  0
M  END

     RDKit          3D

 54 56  0  0  0  0  0  0  0  0999 V2000
    6.1859    1.0601    1.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0186    0.6450    1.1617 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3605    1.4682    0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8895    2.6151    0.0827 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1562    1.0654   -0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6464    1.9535   -1.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4169    1.8100   -2.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2922    1.3779   -1.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3252   -0.0895   -0.8875 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2235   -0.3138    0.3261 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9627    0.6855    1.2350 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0053   -1.6731    0.9320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3212   -2.5643   -0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1117   -2.0384   -0.1486 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9352   -3.0342   -0.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0779   -0.6412   -0.6858 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7339   -0.6856   -2.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8802    0.2620    0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2637   -0.1595    0.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7915   -1.2072    0.0383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1433    0.6655    1.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4498    0.4011    1.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8997    1.4252    2.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9142    2.2774    2.6084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8459    1.8602    1.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6638   -0.2855   -0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9721    1.3804    1.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0223    1.8009    2.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6154    0.1448    2.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1783    2.9158   -1.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5531    1.1010   -2.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.8299   -2.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4829    1.9762   -0.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6341    1.6572   -1.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8165   -0.5961   -1.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4762    0.5921    2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9096   -2.1695    1.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3168   -1.5728    1.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8002   -2.5065   -1.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3365   -3.6091    0.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4622   -1.9976    0.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2365   -3.8453   -1.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4918   -2.7266   -1.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5652   -3.6239   -0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8333   -0.7806   -2.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2390   -1.4950   -2.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5431    0.2772   -2.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8574    1.3378   -0.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3813    0.3128    1.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0488   -0.4665    1.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8649    1.5539    2.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9262    2.3891    1.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2952   -0.8023    0.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7490   -0.9568   -1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 25  2  0
 25 24  1  0
 24 23  1  0
 23 22  2  0
 10 26  1  0
 26  5  1  0
 16  9  1  0
 22 21  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  6 30  1  0
  7 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
  9 35  1  6
 11 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 13 40  1  0
 14 41  1  1
 15 42  1  0
 15 43  1  0
 15 44  1  0
 17 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 25 52  1  0
 23 51  1  0
 22 50  1  0
 26 53  1  0
 26 54  1  0
M  END


  Mrv1533004231521092D          

 26 28  0  0  0  0            999 V2000
    3.8330    3.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6488    3.2504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502    2.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7660    2.3595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    1.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938    1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    0.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    0.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9248    2.3293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    1.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431    0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8847   -0.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6593   -0.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2222   -1.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6095   -1.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3977   -1.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8897   -1.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1145   -1.4981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1433   -0.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9363   -0.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    2.0210    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 21 25  1  0  0  0  0
 10 26  1  0  0  0  0
  5 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0328820

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=CCCC2C(O)(CCC(C)C2(C)CC(=O)C2=COC=C2)C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O5/c1-14-7-9-21(24)11-15(19(23)25-3)5-4-6-18(21)20(14,2)12-17(22)16-8-10-26-13-16/h5,8,10,13-14,18,24H,4,6-7,9,11-12H2,1-3H3

> <INCHI_KEY>
GBCUXCIKPZPERP-UHFFFAOYSA-N

> <FORMULA>
C21H28O5

> <MOLECULAR_WEIGHT>
360.45

> <EXACT_MASS>
360.193674002

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
38.79698971900406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 1-[2-(furan-3-yl)-2-oxoethyl]-4a-hydroxy-1,2-dimethyl-2,3,4,4a,5,8,9,9a-octahydro-1H-benzo[7]annulene-6-carboxylate

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
3.2194331653333323

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.812140886556634

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.429785134332207

> <JCHEM_PKA_STRONGEST_BASIC>
-3.020976628954498

> <JCHEM_POLAR_SURFACE_AREA>
76.74000000000001

> <JCHEM_REFRACTIVITY>
98.36319999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 1-[2-(furan-3-yl)-2-oxoethyl]-4a-hydroxy-1,2-dimethyl-3,4,5,8,9,9a-hexahydro-2H-benzo[7]annulene-6-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0       7.155   6.297   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.678   6.067   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       9.240   4.634   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      10.763   4.404   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.280   3.430   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.948   2.042   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.280   0.655   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.779   0.312   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.575   1.272   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.575   2.812   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.460   4.348   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.241   3.582   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.907   2.812   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.907   1.272   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.574   0.502   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.241   0.502   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.518  -0.857   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.964  -0.857   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.148  -2.163   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.871  -3.523   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.609  -2.110   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.661  -3.323   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.214  -2.796   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.267  -1.257   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.748  -0.833   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.779   3.773   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   26                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   16                                                  
CONECT   10    9   11   12   26                                             
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    9   17   18                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   21                                                       
CONECT   26   10    5                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

View in JSmol

Synonyms

Value	Source
Methyl 1-[2-(furan-3-yl)-2-oxoethyl]-4a-hydroxy-1,2-dimethyl-2,3,4,4a,5,8,9,9a-octahydro-1H-benzo[7]annulene-6-carboxylic acid	Generator

Chemical Formula

C₂₁H₂₈O₅

Average Mass

360.4500 Da

Monoisotopic Mass

360.19367 Da

IUPAC Name

methyl 1-[2-(furan-3-yl)-2-oxoethyl]-4a-hydroxy-1,2-dimethyl-2,3,4,4a,5,8,9,9a-octahydro-1H-benzo[7]annulene-6-carboxylate

Traditional Name

methyl 1-[2-(furan-3-yl)-2-oxoethyl]-4a-hydroxy-1,2-dimethyl-3,4,5,8,9,9a-hexahydro-2H-benzo[7]annulene-6-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C1=CCCC2C(O)(CCC(C)C2(C)CC(=O)C2=COC=C2)C1

InChI Identifier

InChI=1S/C21H28O5/c1-14-7-9-21(24)11-15(19(23)25-3)5-4-6-18(21)20(14,2)12-17(22)16-8-10-26-13-16/h5,8,10,13-14,18,24H,4,6-7,9,11-12H2,1-3H3

InChI Key

GBCUXCIKPZPERP-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
Aparisthmium cordatum	LOTUS Database	35616633
Croton palanostigma	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Aryl alkyl ketones

Alternative Parents

Substituents

Aryl alkyl ketone
Cyclic alcohol
Furan
Tertiary alcohol
Methyl ester
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Heteroaromatic compound
Carboxylic acid ester
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Alcohol
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	3.08	ALOGPS
logP	3.22	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	14.43	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	76.74 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	98.36 m³·mol⁻¹	ChemAxon
Polarizability	38.8 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 1-[2-(furan-3-yl)-2-oxoethyl]-4a-hydroxy-1,2-dimethyl-3,4,5,8,9,9a-hexahydro-2h-benzo[7]annulene-6-carboxylate (NP0328820)

MOL for NP0328820 (methyl 1-[2-(furan-3-yl)-2-oxoethyl]-4a-hydroxy-1,2-dimethyl-3,4,5,8,9,9a-hexahydro-2h-benzo[7]annulene-6-carboxylate)

3D MOL for NP0328820 (methyl 1-[2-(furan-3-yl)-2-oxoethyl]-4a-hydroxy-1,2-dimethyl-3,4,5,8,9,9a-hexahydro-2h-benzo[7]annulene-6-carboxylate)

3D SDF for NP0328820 (methyl 1-[2-(furan-3-yl)-2-oxoethyl]-4a-hydroxy-1,2-dimethyl-3,4,5,8,9,9a-hexahydro-2h-benzo[7]annulene-6-carboxylate)

3D-SDF for NP0328820 (methyl 1-[2-(furan-3-yl)-2-oxoethyl]-4a-hydroxy-1,2-dimethyl-3,4,5,8,9,9a-hexahydro-2h-benzo[7]annulene-6-carboxylate)

PDB for NP0328820 (methyl 1-[2-(furan-3-yl)-2-oxoethyl]-4a-hydroxy-1,2-dimethyl-3,4,5,8,9,9a-hexahydro-2h-benzo[7]annulene-6-carboxylate)

3D PDB for NP0328820 (methyl 1-[2-(furan-3-yl)-2-oxoethyl]-4a-hydroxy-1,2-dimethyl-3,4,5,8,9,9a-hexahydro-2h-benzo[7]annulene-6-carboxylate)

SMILES for NP0328820 (methyl 1-[2-(furan-3-yl)-2-oxoethyl]-4a-hydroxy-1,2-dimethyl-3,4,5,8,9,9a-hexahydro-2h-benzo[7]annulene-6-carboxylate)

INCHI for NP0328820 (methyl 1-[2-(furan-3-yl)-2-oxoethyl]-4a-hydroxy-1,2-dimethyl-3,4,5,8,9,9a-hexahydro-2h-benzo[7]annulene-6-carboxylate)

Structure for NP0328820 (methyl 1-[2-(furan-3-yl)-2-oxoethyl]-4a-hydroxy-1,2-dimethyl-3,4,5,8,9,9a-hexahydro-2h-benzo[7]annulene-6-carboxylate)

3D Structure for NP0328820 (methyl 1-[2-(furan-3-yl)-2-oxoethyl]-4a-hydroxy-1,2-dimethyl-3,4,5,8,9,9a-hexahydro-2h-benzo[7]annulene-6-carboxylate)