NP-MRD: Showing NP-Card for {7-hydroxy-4,8,11-trimethyl-15-methylidene-3-oxotetracyclo[7.6.0.0²,⁶.0¹⁰,¹²]pentadeca-1,6,8-trien-11-yl}methyl acetate (NP0184178)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-03 23:14:45 UTC

Updated at

2022-09-03 23:14:45 UTC

NP-MRD ID

NP0184178

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{7-hydroxy-4,8,11-trimethyl-15-methylidene-3-oxotetracyclo[7.6.0.0²,⁶.0¹⁰,¹²]pentadeca-1,6,8-trien-11-yl}methyl acetate

Description

{7-Hydroxy-4,8,11-trimethyl-15-methylidene-3-oxotetracyclo[7.6.0.0²,⁶.0¹⁰,¹²]Pentadeca-1(9),2(6),7-trien-11-yl}methyl acetate belongs to the class of organic compounds known as indanones. Indanones are compounds containing an indane ring bearing a ketone group. {7-hydroxy-4,8,11-trimethyl-15-methylidene-3-oxotetracyclo[7.6.0.0²,⁶.0¹⁰,¹²]pentadeca-1,6,8-trien-11-yl}methyl acetate is found in Jatropha curcas. {7-Hydroxy-4,8,11-trimethyl-15-methylidene-3-oxotetracyclo[7.6.0.0²,⁶.0¹⁰,¹²]Pentadeca-1(9),2(6),7-trien-11-yl}methyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161521562D          

 26 29  0  0  0  0            999 V2000
    0.9830   -1.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7656   -1.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0146   -0.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8396   -0.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3870   -0.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1261    0.4737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1952   -0.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7426    0.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4561   -1.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2800   -1.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7600   -1.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5346   -2.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7736   -3.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0500   -2.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3790   -3.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9087   -1.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1005   -1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4367   -2.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4430   -3.0238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1011   -1.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9260   -1.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3754   -0.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8388    0.1847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1131    0.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5765    1.5894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9241    1.1142    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  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  2  0  0  0  0
 11 20  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  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
 24 26  1  0  0  0  0
M  END

     RDKit          3D

 52 55  0  0  0  0  0  0  0  0999 V2000
   -1.7338   -2.5458   -0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2138   -1.6127   -0.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5757   -1.9885   -2.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8701   -1.4887   -2.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3097   -0.9630   -0.9413 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0325    0.5619   -0.9782 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2541    0.6918   -0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4762    1.8907    0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6162    2.8773    0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7036    2.1121    0.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8697    3.3393    1.5424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7176    1.1814    0.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5231   -0.0341    0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3004   -0.2549   -0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7485   -0.7942    0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1721   -1.6413   -0.5740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4634   -0.2972    1.4419 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9341   -0.5203    1.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0915    1.1902    1.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3084    0.0548   -0.6039 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4235    0.1402   -1.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8074    0.0538    0.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0515   -0.4362    1.0895 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3020    0.0385    0.8165 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5445   -0.7166    1.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3995    1.1417    0.2252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2049   -2.4384    0.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6424   -3.5641   -0.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6247   -3.0831   -2.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1063   -1.5197   -3.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9937   -0.7215   -3.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4916   -2.3559   -2.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9045   -1.5310   -0.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9785    1.0208   -2.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3514    2.7101   -0.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0439    2.8760    1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1815    3.9021    0.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7138    3.6166    2.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9728   -0.7554    2.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2254   -1.2906    2.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4897    0.4248    1.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2044   -0.9698    0.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1538    1.6429    2.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7500    1.7383    0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9873   -0.1890   -2.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2297   -0.5676   -1.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    1.1734   -1.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0747   -0.5931    1.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232    1.0707    1.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4297   -1.1707    2.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3661    0.0223    1.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8003   -1.4283    0.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 17  1  0
 17 19  1  0
 19 12  1  0
 12 10  2  0
 10 11  1  0
 10  8  1  0
  8  9  1  0
  8  7  2  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  3
  2 14  1  0
 14 13  2  0
 13 15  1  0
 15 16  2  0
  5 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 15 17  1  0
 13 12  1  0
 14  7  1  0
 20  6  1  0
 18 40  1  0
 18 41  1  0
 18 42  1  0
 17 39  1  1
 19 43  1  0
 19 44  1  0
 11 38  1  0
  9 35  1  0
  9 36  1  0
  9 37  1  0
  6 34  1  6
  5 33  1  1
  4 31  1  0
  4 32  1  0
  3 29  1  0
  3 30  1  0
  1 27  1  0
  1 28  1  0
 21 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 25 50  1  0
 25 51  1  0
 25 52  1  0
M  END


  Mrv1533004161521562D          

 26 29  0  0  0  0            999 V2000
    0.9830   -1.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7656   -1.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0146   -0.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8396   -0.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3870   -0.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1261    0.4737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1952   -0.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7426    0.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4561   -1.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2800   -1.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7600   -1.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5346   -2.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7736   -3.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0500   -2.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3790   -3.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9087   -1.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1005   -1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4367   -2.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4430   -3.0238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1011   -1.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9260   -1.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3754   -0.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8388    0.1847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1131    0.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5765    1.5894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9241    1.1142    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  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
  4 17  1  0  0  0  0
 17 18  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  2  0  0  0  0
 11 20  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  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
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0184178

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CC2=C(O)C(C)=C3C4C(CCC(=C)C3=C2C1=O)C4(C)COC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H26O4/c1-10-6-7-15-19(22(15,5)9-26-13(4)23)17-12(3)21(25)14-8-11(2)20(24)18(14)16(10)17/h11,15,19,25H,1,6-9H2,2-5H3

> <INCHI_KEY>
HSIUAOZVUZQLOY-UHFFFAOYSA-N

> <FORMULA>
C22H26O4

> <MOLECULAR_WEIGHT>
354.446

> <EXACT_MASS>
354.183109317

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
39.0434231310924

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{7-hydroxy-4,8,11-trimethyl-15-methylidene-3-oxotetracyclo[7.6.0.0²,⁶.0¹⁰,¹²]pentadeca-1,6,8-trien-11-yl}methyl acetate

> <ALOGPS_LOGP>
3.56

> <JCHEM_LOGP>
3.977491933999999

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.07438969158511

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.202569326997647

> <JCHEM_PKA_STRONGEST_BASIC>
-6.016493570934299

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
100.37549999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{7-hydroxy-4,8,11-trimethyl-15-methylidene-3-oxotetracyclo[7.6.0.0²,⁶.0¹⁰,¹²]pentadeca-1,6,8-trien-11-yl}methyl acetate

> <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       1.835  -3.696   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.296  -3.209   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.761  -1.741   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.301  -1.729   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.322  -0.577   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.835   0.884   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       7.831  -0.886   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.853   0.267   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.318  -2.346   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.856  -2.427   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.752  -3.679   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.331  -5.161   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.911  -5.756   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.560  -5.016   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.308  -5.912   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.296  -3.499   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.788  -3.190   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.549  -4.105   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.560  -5.644   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      11.389  -2.277   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.929  -2.262   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.901  -0.825   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      10.899   0.345   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      11.411   1.797   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.409   2.967   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      12.925   2.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   18                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   17                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   16                                                  
CONECT   10    9   11   20                                                  
CONECT   11   10   12   20                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    9   17                                                  
CONECT   17   16    4   18                                                  
CONECT   18   17    2   19                                                  
CONECT   19   18                                                            
CONECT   20   11   10   21   22                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

View in JSmol

Synonyms

Value	Source
{7-hydroxy-4,8,11-trimethyl-15-methylidene-3-oxotetracyclo[7.6.0.0,.0,]pentadeca-1(9),2(6),7-trien-11-yl}methyl acetic acid	Generator
{7-hydroxy-4,8,11-trimethyl-15-methylidene-3-oxotetracyclo[7.6.0.0²,⁶.0¹⁰,¹²]pentadeca-1(9),2(6),7-trien-11-yl}methyl acetic acid	Generator

Chemical Formula

C₂₂H₂₆O₄

Average Mass

354.4460 Da

Monoisotopic Mass

354.18311 Da

IUPAC Name

{7-hydroxy-4,8,11-trimethyl-15-methylidene-3-oxotetracyclo[7.6.0.0²,⁶.0¹⁰,¹²]pentadeca-1,6,8-trien-11-yl}methyl acetate

Traditional Name

{7-hydroxy-4,8,11-trimethyl-15-methylidene-3-oxotetracyclo[7.6.0.0²,⁶.0¹⁰,¹²]pentadeca-1,6,8-trien-11-yl}methyl acetate

CAS Registry Number

Not Available

SMILES

CC1CC2=C(O)C(C)=C3C4C(CCC(=C)C3=C2C1=O)C4(C)COC(C)=O

InChI Identifier

InChI=1S/C22H26O4/c1-10-6-7-15-19(22(15,5)9-26-13(4)23)17-12(3)21(25)14-8-11(2)20(24)18(14)16(10)17/h11,15,19,25H,1,6-9H2,2-5H3

InChI Key

HSIUAOZVUZQLOY-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
Jatropha curcas	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indanones. Indanones are compounds containing an indane ring bearing a ketone group.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Indanone
Aryl alkyl ketone
Aryl ketone
Ketone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	3.56	ALOGPS
logP	3.98	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	9.2	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	100.38 m³·mol⁻¹	ChemAxon
Polarizability	39.04 Å³	ChemAxon
Number of Rings	4	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

75599550

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {7-hydroxy-4,8,11-trimethyl-15-methylidene-3-oxotetracyclo[7.6.0.0²,⁶.0¹⁰,¹²]pentadeca-1,6,8-trien-11-yl}methyl acetate (NP0184178)

MOL for NP0184178 ({7-hydroxy-4,8,11-trimethyl-15-methylidene-3-oxotetracyclo[7.6.0.0²,⁶.0¹⁰,¹²]pentadeca-1,6,8-trien-11-yl}methyl acetate)

3D MOL for NP0184178 ({7-hydroxy-4,8,11-trimethyl-15-methylidene-3-oxotetracyclo[7.6.0.0²,⁶.0¹⁰,¹²]pentadeca-1,6,8-trien-11-yl}methyl acetate)

3D SDF for NP0184178 ({7-hydroxy-4,8,11-trimethyl-15-methylidene-3-oxotetracyclo[7.6.0.0²,⁶.0¹⁰,¹²]pentadeca-1,6,8-trien-11-yl}methyl acetate)

3D-SDF for NP0184178 ({7-hydroxy-4,8,11-trimethyl-15-methylidene-3-oxotetracyclo[7.6.0.0²,⁶.0¹⁰,¹²]pentadeca-1,6,8-trien-11-yl}methyl acetate)

PDB for NP0184178 ({7-hydroxy-4,8,11-trimethyl-15-methylidene-3-oxotetracyclo[7.6.0.0²,⁶.0¹⁰,¹²]pentadeca-1,6,8-trien-11-yl}methyl acetate)

3D PDB for NP0184178 ({7-hydroxy-4,8,11-trimethyl-15-methylidene-3-oxotetracyclo[7.6.0.0²,⁶.0¹⁰,¹²]pentadeca-1,6,8-trien-11-yl}methyl acetate)

SMILES for NP0184178 ({7-hydroxy-4,8,11-trimethyl-15-methylidene-3-oxotetracyclo[7.6.0.0²,⁶.0¹⁰,¹²]pentadeca-1,6,8-trien-11-yl}methyl acetate)

INCHI for NP0184178 ({7-hydroxy-4,8,11-trimethyl-15-methylidene-3-oxotetracyclo[7.6.0.0²,⁶.0¹⁰,¹²]pentadeca-1,6,8-trien-11-yl}methyl acetate)

Structure for NP0184178 ({7-hydroxy-4,8,11-trimethyl-15-methylidene-3-oxotetracyclo[7.6.0.0²,⁶.0¹⁰,¹²]pentadeca-1,6,8-trien-11-yl}methyl acetate)

3D Structure for NP0184178 ({7-hydroxy-4,8,11-trimethyl-15-methylidene-3-oxotetracyclo[7.6.0.0²,⁶.0¹⁰,¹²]pentadeca-1,6,8-trien-11-yl}methyl acetate)