NP-MRD: Showing NP-Card for 3-(acetyloxy)-2-[4-ethenyl-2-hydroxy-4-methyl-3-(prop-1-en-2-yl)cyclohexyl]-2-hydroxypropyl acetate (NP0223427)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-06 01:31:39 UTC

Updated at

2022-09-06 01:31:40 UTC

NP-MRD ID

NP0223427

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-(acetyloxy)-2-[4-ethenyl-2-hydroxy-4-methyl-3-(prop-1-en-2-yl)cyclohexyl]-2-hydroxypropyl acetate

Description

3-(Acetyloxy)-2-[4-ethenyl-2-hydroxy-4-methyl-3-(prop-1-en-2-yl)cyclohexyl]-2-hydroxypropyl acetate belongs to the class of organic compounds known as elemane sesquiterpenoids. These are sesquiterpenoids with a structure based on the elemane skeleton. Elemane is a monocyclic compound consisting of a cyclohexane ring substituted with a methyl group, an ethyl group, and two 1-methylethyl groups at the 1-, 1-, 2-, and 4-position, respectively. 3-(acetyloxy)-2-[4-ethenyl-2-hydroxy-4-methyl-3-(prop-1-en-2-yl)cyclohexyl]-2-hydroxypropyl acetate is found in Magnolia grandiflora. 3-(Acetyloxy)-2-[4-ethenyl-2-hydroxy-4-methyl-3-(prop-1-en-2-yl)cyclohexyl]-2-hydroxypropyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171518132D          

 25 25  0  0  0  0            999 V2000
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626    2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  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
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END

     RDKit          3D

 55 55  0  0  0  0  0  0  0  0999 V2000
   -4.4431    0.4246   -2.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5054   -0.4133   -1.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4675   -0.0049   -0.8860 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1878    0.8499    0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4502    0.8216   -1.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2419    1.1788   -0.8628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0776    0.2143    0.2563 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4878    0.3083    0.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6655   -0.4610    1.8642 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5345    0.0324   -0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5713   -1.3153   -0.7295 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5128   -1.6882   -1.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6072   -3.1019   -2.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2993   -0.8040   -2.1133 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6902    1.7626    1.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9670    1.9558    1.7062 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3121    3.2180    2.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6542    3.5103    2.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4575    4.1416    2.0851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3539   -1.1448   -0.1957 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0717   -1.3053   -1.5428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8578   -1.2448   -0.2653 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5002   -1.5924    1.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8503   -1.7850    2.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9992   -1.7552    1.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4880    1.4262   -1.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1652    0.0910   -3.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4553   -1.4172   -2.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9411    0.4638    1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9385    1.9251    0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2997    0.8039    0.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2183    0.3204   -2.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9863    1.7886   -1.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6068    1.2959   -1.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3476    2.2003   -0.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5558    0.5511    1.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6822   -1.4179    1.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5280    0.1992    0.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5144    0.7483   -1.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4157   -3.6114   -1.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6447   -3.6293   -2.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8991   -3.1302   -3.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8654    2.1089    1.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6235    2.3621    0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6804    3.3748    3.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8848    4.5855    2.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4087    2.8744    2.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0116   -1.9796    0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1229   -2.2564   -1.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0742   -2.1100   -0.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3780   -2.0350    3.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7589   -1.7001    2.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1403   -2.8474    1.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4740   -1.5804    0.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4729   -1.2068    1.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0
 12 14  2  0
 12 11  1  0
 11 10  1  0
 10  8  1  0
  8  9  1  0
  8 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  3  1  0
  3  4  1  0
  3  2  1  6
  2  1  2  3
  3 22  1  0
 22 20  1  0
 20 21  1  0
 22 23  1  0
 23 25  1  0
 23 24  2  3
 20  7  1  0
 13 40  1  0
 13 41  1  0
 13 42  1  0
 10 38  1  0
 10 39  1  0
  9 37  1  0
 15 43  1  0
 15 44  1  0
 18 45  1  0
 18 46  1  0
 18 47  1  0
  7 36  1  1
  6 34  1  0
  6 35  1  0
  5 32  1  0
  5 33  1  0
  4 29  1  0
  4 30  1  0
  4 31  1  0
  2 28  1  0
  1 26  1  0
  1 27  1  0
 22 50  1  6
 20 48  1  1
 21 49  1  0
 25 53  1  0
 25 54  1  0
 25 55  1  0
 24 51  1  0
 24 52  1  0
M  END


  Mrv1533004171518132D          

 25 25  0  0  0  0            999 V2000
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626    2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  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
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0223427

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OCC(O)(COC(C)=O)C1CCC(C)(C=C)C(C1O)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C19H30O6/c1-7-18(6)9-8-15(17(22)16(18)12(2)3)19(23,10-24-13(4)20)11-25-14(5)21/h7,15-17,22-23H,1-2,8-11H2,3-6H3

> <INCHI_KEY>
VGJMSQCITPKNFM-UHFFFAOYSA-N

> <FORMULA>
C19H30O6

> <MOLECULAR_WEIGHT>
354.443

> <EXACT_MASS>
354.204238686

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
38.35661150238992

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(acetyloxy)-2-[4-ethenyl-2-hydroxy-4-methyl-3-(prop-1-en-2-yl)cyclohexyl]-2-hydroxypropyl acetate

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
1.2126886516666664

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.61254677679613

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.900462570569779

> <JCHEM_PKA_STRONGEST_BASIC>
-3.015905164998159

> <JCHEM_POLAR_SURFACE_AREA>
93.06000000000002

> <JCHEM_REFRACTIVITY>
93.09189999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(acetyloxy)-2-[4-ethenyl-2-hydroxy-4-methyl-3-(prop-1-en-2-yl)cyclohexyl]-2-hydroxypropyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.874  -2.310   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.206  -2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.976  -0.976   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.516  -0.976   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.286   0.357   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -3.286  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.344   3.490   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.324   3.490   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.797   4.937   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   13                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    6   14   21                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18   20                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18                                                            
CONECT   20   16   21   23                                                  
CONECT   21   20   13   22                                                  
CONECT   22   21                                                            
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   50    0
END

View in JSmol

Synonyms

Value	Source
3-(Acetyloxy)-2-[4-ethenyl-2-hydroxy-4-methyl-3-(prop-1-en-2-yl)cyclohexyl]-2-hydroxypropyl acetic acid	Generator

Chemical Formula

C₁₉H₃₀O₆

Average Mass

354.4430 Da

Monoisotopic Mass

354.20424 Da

IUPAC Name

3-(acetyloxy)-2-[4-ethenyl-2-hydroxy-4-methyl-3-(prop-1-en-2-yl)cyclohexyl]-2-hydroxypropyl acetate

Traditional Name

3-(acetyloxy)-2-[4-ethenyl-2-hydroxy-4-methyl-3-(prop-1-en-2-yl)cyclohexyl]-2-hydroxypropyl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OCC(O)(COC(C)=O)C1CCC(C)(C=C)C(C1O)C(C)=C

InChI Identifier

InChI=1S/C19H30O6/c1-7-18(6)9-8-15(17(22)16(18)12(2)3)19(23,10-24-13(4)20)11-25-14(5)21/h7,15-17,22-23H,1-2,8-11H2,3-6H3

InChI Key

VGJMSQCITPKNFM-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
Magnolia grandiflora	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as elemane sesquiterpenoids. These are sesquiterpenoids with a structure based on the elemane skeleton. Elemane is a monocyclic compound consisting of a cyclohexane ring substituted with a methyl group, an ethyl group, and two 1-methylethyl groups at the 1-, 1-, 2-, and 4-position, respectively.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Elemane sesquiterpenoids

Alternative Parents

Substituents

Elemane sesquiterpenoid
Cyclohexanol
Glycerolipid
Dicarboxylic acid or derivatives
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Organooxygen compound
Organic oxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic 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	1.72	ALOGPS
logP	1.21	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	12.9	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.06 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	93.09 m³·mol⁻¹	ChemAxon
Polarizability	38.36 Å³	ChemAxon
Number of Rings	1	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 3-(acetyloxy)-2-[4-ethenyl-2-hydroxy-4-methyl-3-(prop-1-en-2-yl)cyclohexyl]-2-hydroxypropyl acetate (NP0223427)

MOL for NP0223427 (3-(acetyloxy)-2-[4-ethenyl-2-hydroxy-4-methyl-3-(prop-1-en-2-yl)cyclohexyl]-2-hydroxypropyl acetate)

3D MOL for NP0223427 (3-(acetyloxy)-2-[4-ethenyl-2-hydroxy-4-methyl-3-(prop-1-en-2-yl)cyclohexyl]-2-hydroxypropyl acetate)

3D SDF for NP0223427 (3-(acetyloxy)-2-[4-ethenyl-2-hydroxy-4-methyl-3-(prop-1-en-2-yl)cyclohexyl]-2-hydroxypropyl acetate)

3D-SDF for NP0223427 (3-(acetyloxy)-2-[4-ethenyl-2-hydroxy-4-methyl-3-(prop-1-en-2-yl)cyclohexyl]-2-hydroxypropyl acetate)

PDB for NP0223427 (3-(acetyloxy)-2-[4-ethenyl-2-hydroxy-4-methyl-3-(prop-1-en-2-yl)cyclohexyl]-2-hydroxypropyl acetate)

3D PDB for NP0223427 (3-(acetyloxy)-2-[4-ethenyl-2-hydroxy-4-methyl-3-(prop-1-en-2-yl)cyclohexyl]-2-hydroxypropyl acetate)

SMILES for NP0223427 (3-(acetyloxy)-2-[4-ethenyl-2-hydroxy-4-methyl-3-(prop-1-en-2-yl)cyclohexyl]-2-hydroxypropyl acetate)

INCHI for NP0223427 (3-(acetyloxy)-2-[4-ethenyl-2-hydroxy-4-methyl-3-(prop-1-en-2-yl)cyclohexyl]-2-hydroxypropyl acetate)

Structure for NP0223427 (3-(acetyloxy)-2-[4-ethenyl-2-hydroxy-4-methyl-3-(prop-1-en-2-yl)cyclohexyl]-2-hydroxypropyl acetate)

3D Structure for NP0223427 (3-(acetyloxy)-2-[4-ethenyl-2-hydroxy-4-methyl-3-(prop-1-en-2-yl)cyclohexyl]-2-hydroxypropyl acetate)