NP-MRD: Showing NP-Card for methyl 2,4-dihydroxy-6-methyl-3-[(2e,6e)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzoate (NP0201583)

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Record Information

Version

2.0

Created at

2022-09-04 20:39:42 UTC

Updated at

2022-09-04 20:39:42 UTC

NP-MRD ID

NP0201583

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 2,4-dihydroxy-6-methyl-3-[(2e,6e)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzoate

Description

CHEMBL4643713 belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. methyl 2,4-dihydroxy-6-methyl-3-[(2e,6e)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzoate is found in Albatrellus dispansus and Peperomia galioides. Based on a literature review very few articles have been published on CHEMBL4643713.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042222392D          

 28 28  0  0  0  0            999 V2000
    1.4289    3.3000    0.0000 C   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
    0.0000    2.4750    0.0000 O   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
    1.4289    0.8250    0.0000 C   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
    1.4289   -0.0000    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
    0.7145   -1.2375    0.0000 O   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
   -0.7145   -0.4125    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
   -1.4289   -1.6500    0.0000 C   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
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    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 O   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
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 11 27  2  0  0  0  0
  5 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

     RDKit          3D

 62 62  0  0  0  0  0  0  0  0999 V2000
   -5.8827    0.5743   -3.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4357    0.1525   -2.5369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8217    0.7867   -1.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6081    1.7707   -1.5609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3927    0.3979   -0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8593    1.1290    1.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7626    2.2627    0.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4922    0.8208    2.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6473   -0.2277    2.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2917   -0.5233    3.9394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1787   -0.9572    1.5669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2336   -2.1082    1.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8869   -1.5382    2.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8190   -1.8148    1.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0091   -2.7579    0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4523   -1.1711    1.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0442   -0.3177    0.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3224    0.2828    0.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5097    0.0469    0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5174   -0.8506   -0.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7367    0.6566    0.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3913    1.5854   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8383    1.0356   -1.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1471    1.0073   -1.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1211    1.5350   -0.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6307    0.4470   -2.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5415   -0.6590    0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0367   -1.4309   -0.7693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0774    1.0439   -4.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7706    1.2512   -3.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2179   -0.3163   -4.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9844    2.7835    1.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2594    3.0649    0.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7319    2.0386    0.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8679    1.4067    3.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6850   -1.2950    4.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5626   -2.6775    2.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3004   -2.7729    0.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7698   -0.8369    2.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100   -3.1643   -0.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4350   -2.2868   -0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5601   -3.6807    0.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1861   -1.9784    1.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3514   -0.5776    2.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3166    0.5330    0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1941   -0.7694   -0.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3611    0.9500    1.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5359   -1.2762   -0.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9298   -1.7700   -0.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1451   -0.4221   -1.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4474   -0.2217    1.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5696    1.1158    1.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2634    2.0650    0.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7090    2.4716   -0.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1929    0.6543   -2.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1665    1.3383   -1.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9798    2.6177   -0.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9763    1.0030    0.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2564    1.2232   -3.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7676    0.1285   -3.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2677   -0.4326   -2.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1955   -1.3460   -1.7175 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
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 24 26  1  0
 11 27  2  0
 27 28  1  0
 27  5  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  7 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
 10 36  1  0
 12 37  1  0
 12 38  1  0
 13 39  1  0
 15 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
 20 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 22 53  1  0
 22 54  1  0
 23 55  1  0
 25 56  1  0
 25 57  1  0
 25 58  1  0
 26 59  1  0
 26 60  1  0
 26 61  1  0
 28 62  1  0
M  END


  Mrv1652309042222392D          

 28 28  0  0  0  0            999 V2000
    1.4289    3.3000    0.0000 C   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
    0.0000    2.4750    0.0000 O   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
    1.4289    0.8250    0.0000 C   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
    1.4289   -0.0000    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
    0.7145   -1.2375    0.0000 O   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
   -0.7145   -0.4125    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
   -1.4289   -1.6500    0.0000 C   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
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    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 O   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
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 11 27  2  0  0  0  0
  5 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0201583

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=C(C)C=C(O)C(C\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C24H34O4/c1-16(2)9-7-10-17(3)11-8-12-18(4)13-14-20-21(25)15-19(5)22(23(20)26)24(27)28-6/h9,11,13,15,25-26H,7-8,10,12,14H2,1-6H3/b17-11+,18-13+

> <INCHI_KEY>
CFHNBNYVNLLWSA-OUBUNXTGSA-N

> <FORMULA>
C24H34O4

> <MOLECULAR_WEIGHT>
386.532

> <EXACT_MASS>
386.245709575

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
45.465232608560456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2,4-dihydroxy-6-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzoate

> <JCHEM_LOGP>
7.581009075333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.385408850396908

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.520953793074693

> <JCHEM_PKA_STRONGEST_BASIC>
-4.054910676696715

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
118.9343

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2,4-dihydroxy-6-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   27                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   27                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   11    5   28                                                  
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₃₄O₄

Average Mass

386.5320 Da

Monoisotopic Mass

386.24571 Da

IUPAC Name

methyl 2,4-dihydroxy-6-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzoate

Traditional Name

methyl 2,4-dihydroxy-6-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzoate

CAS Registry Number

Not Available

SMILES

COC(=O)C1=C(C)C=C(O)C(C\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C1O

InChI Identifier

InChI=1S/C24H34O4/c1-16(2)9-7-10-17(3)11-8-12-18(4)13-14-20-21(25)15-19(5)22(23(20)26)24(27)28-6/h9,11,13,15,25-26H,7-8,10,12,14H2,1-6H3/b17-11+,18-13+

InChI Key

CFHNBNYVNLLWSA-OUBUNXTGSA-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
Albatrellus dispansus	LOTUS Database	35616633
Peperomia galioides	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Farsesane sesquiterpenoid
P-hydroxybenzoic acid alkyl ester
P-hydroxybenzoic acid ester
O-hydroxybenzoic acid ester
Dihydroxybenzoic acid
Benzoate ester
Salicylic acid or derivatives
Benzoic acid or derivatives
M-cresol
Benzoyl
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Toluene
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Methyl ester
Carboxylic acid ester
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic 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	7.58	ChemAxon
pKa (Strongest Acidic)	8.52	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	118.93 m³·mol⁻¹	ChemAxon
Polarizability	45.47 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

102076212

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 2,4-dihydroxy-6-methyl-3-[(2e,6e)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzoate (NP0201583)

MOL for NP0201583 (methyl 2,4-dihydroxy-6-methyl-3-[(2e,6e)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzoate)

3D MOL for NP0201583 (methyl 2,4-dihydroxy-6-methyl-3-[(2e,6e)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzoate)

3D SDF for NP0201583 (methyl 2,4-dihydroxy-6-methyl-3-[(2e,6e)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzoate)

3D-SDF for NP0201583 (methyl 2,4-dihydroxy-6-methyl-3-[(2e,6e)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzoate)

PDB for NP0201583 (methyl 2,4-dihydroxy-6-methyl-3-[(2e,6e)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzoate)

3D PDB for NP0201583 (methyl 2,4-dihydroxy-6-methyl-3-[(2e,6e)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzoate)

SMILES for NP0201583 (methyl 2,4-dihydroxy-6-methyl-3-[(2e,6e)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzoate)

INCHI for NP0201583 (methyl 2,4-dihydroxy-6-methyl-3-[(2e,6e)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzoate)

Structure for NP0201583 (methyl 2,4-dihydroxy-6-methyl-3-[(2e,6e)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzoate)

3D Structure for NP0201583 (methyl 2,4-dihydroxy-6-methyl-3-[(2e,6e)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]benzoate)