NP-MRD: Showing NP-Card for 3-(10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl)-2,4-dihydroxy-6-methylbenzaldehyde (NP0200567)

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Record Information

Version

2.0

Created at

2022-09-04 19:26:35 UTC

Updated at

2022-09-04 19:26:35 UTC

NP-MRD ID

NP0200567

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-(10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl)-2,4-dihydroxy-6-methylbenzaldehyde

Description

3-(10,11-Dihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl)-2,4-dihydroxy-6-methylbenzaldehyde belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. 3-(10,11-Dihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl)-2,4-dihydroxy-6-methylbenzaldehyde is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161508282D          

 28 28  0  0  0  0            999 V2000
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   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 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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   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
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    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
   -3.5724    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993    6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8743    5.0605    0.0000 O   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
  3  4  1  4  0  0  0
  4  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  2  0  0  0  0
 11 14  2  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  4  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  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END

     RDKit          3D

 62 62  0  0  0  0  0  0  0  0999 V2000
   -1.6618   -1.9097    2.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4558   -0.7043    1.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9348    0.3415    1.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5286    1.6729    1.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4668    2.1375   -0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5372    1.4250   -0.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6198    1.8162   -2.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3031    0.4895   -0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3022   -0.2352   -1.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6751   -0.1378   -0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4077    1.0222   -0.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8483    2.0604   -1.5106 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6848    1.1569   -0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2640    0.1394    0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6344    0.2770    1.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5377   -1.0194    0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1106   -2.1256    1.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2364   -2.0674    1.9104 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2483   -1.1590    0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5600   -2.3386    0.2981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9001   -0.8244   -0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3858   -1.1789   -0.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1961   -0.0923    0.2645 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8888    0.0691    1.6051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6633   -0.4154    0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5470    0.6728    0.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9716   -0.6313   -1.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9487   -1.5889    0.7948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3794   -2.5977    1.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6991   -2.4386    2.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9563   -1.4948    2.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7317    0.1437    2.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1692    2.3938    1.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5043    1.8565    1.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1400    3.2515   -0.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4427    2.2089   -0.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6699    0.9491   -3.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4078    2.5656   -2.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3423    2.3381   -2.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.2393    0.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0781   -1.2831   -1.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3734    0.2590   -2.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3263    2.9355   -1.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2563    2.0657   -0.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0368    1.2803    0.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6343    0.2177    2.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3494   -0.4516    0.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5187   -3.0193    1.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6487   -2.5366   -0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3723   -1.7141   -0.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7670    0.0210   -0.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6269   -1.1464   -1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6111   -2.1758   -0.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9894    0.9084   -0.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6121   -0.2471    2.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2165    0.9100    1.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6005    1.5552    0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5728    0.2133    0.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3723    0.0813   -1.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6277   -1.6588   -1.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0375   -0.5203   -1.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1743   -1.9615    1.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 16 19  2  0
 19 20  1  0
 19 10  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  6
 24 55  1  0
 26 56  1  0
 26 57  1  0
 26 58  1  0
 27 59  1  0
 27 60  1  0
 27 61  1  0
 28 62  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  7 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 12 43  1  0
 13 44  1  0
 15 45  1  0
 15 46  1  0
 15 47  1  0
 17 48  1  0
 20 49  1  0
M  END


  Mrv1533004161508282D          

 28 28  0  0  0  0            999 V2000
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   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 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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   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
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    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
   -3.5724    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993    6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8743    5.0605    0.0000 O   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
  3  4  1  4  0  0  0
  4  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  2  0  0  0  0
 11 14  2  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  4  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  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0200567

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CCC(O)C(C)(C)O)=CCCC(C)=CCC1=C(O)C=C(C)C(C=O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C23H34O5/c1-15(7-6-8-16(2)10-12-21(26)23(4,5)28)9-11-18-20(25)13-17(3)19(14-24)22(18)27/h8-9,13-14,21,25-28H,6-7,10-12H2,1-5H3

> <INCHI_KEY>
WZJNPSYHERZTNW-UHFFFAOYSA-N

> <FORMULA>
C23H34O5

> <MOLECULAR_WEIGHT>
390.52

> <EXACT_MASS>
390.240624195

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
45.07866710779079

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl)-2,4-dihydroxy-6-methylbenzaldehyde

> <ALOGPS_LOGP>
4.15

> <JCHEM_LOGP>
5.149595645333333

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.07462490558997

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.325919940188803

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0892666139021854

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
115.84059999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.95e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl)-2,4-dihydroxy-6-methylbenzaldehyde

> <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       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+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  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+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  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+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  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.335  10.780   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  O   UNK     0      -6.668  13.090   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -8.002  10.780   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -9.336  10.010   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.772  12.114   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -7.232   9.446   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11    5   15                                                  
CONECT   15   14                                                            
CONECT   16    2   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   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₃₄O₅

Average Mass

390.5200 Da

Monoisotopic Mass

390.24062 Da

IUPAC Name

3-(10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl)-2,4-dihydroxy-6-methylbenzaldehyde

Traditional Name

3-(10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl)-2,4-dihydroxy-6-methylbenzaldehyde

CAS Registry Number

Not Available

SMILES

CC(CCC(O)C(C)(C)O)=CCCC(C)=CCC1=C(O)C=C(C)C(C=O)=C1O

InChI Identifier

InChI=1S/C23H34O5/c1-15(7-6-8-16(2)10-12-21(26)23(4,5)28)9-11-18-20(25)13-17(3)19(14-24)22(18)27/h8-9,13-14,21,25-28H,6-7,10-12H2,1-5H3

InChI Key

WZJNPSYHERZTNW-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

Not Available

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
Fatty alcohol
Hydroxybenzaldehyde
Benzaldehyde
Benzoyl
M-cresol
Resorcinol
Aryl-aldehyde
Toluene
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Fatty acyl
Monocyclic benzene moiety
Tertiary alcohol
Vinylogous acid
Secondary alcohol
1,2-diol
Alcohol
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Aldehyde
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	4.15	ALOGPS
logP	5.15	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	7.33	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	115.84 m³·mol⁻¹	ChemAxon
Polarizability	45.08 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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

85199232

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-(10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl)-2,4-dihydroxy-6-methylbenzaldehyde (NP0200567)

MOL for NP0200567 (3-(10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl)-2,4-dihydroxy-6-methylbenzaldehyde)

3D MOL for NP0200567 (3-(10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl)-2,4-dihydroxy-6-methylbenzaldehyde)

3D SDF for NP0200567 (3-(10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl)-2,4-dihydroxy-6-methylbenzaldehyde)

3D-SDF for NP0200567 (3-(10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl)-2,4-dihydroxy-6-methylbenzaldehyde)

PDB for NP0200567 (3-(10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl)-2,4-dihydroxy-6-methylbenzaldehyde)

3D PDB for NP0200567 (3-(10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl)-2,4-dihydroxy-6-methylbenzaldehyde)

SMILES for NP0200567 (3-(10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl)-2,4-dihydroxy-6-methylbenzaldehyde)

INCHI for NP0200567 (3-(10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl)-2,4-dihydroxy-6-methylbenzaldehyde)

Structure for NP0200567 (3-(10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl)-2,4-dihydroxy-6-methylbenzaldehyde)

3D Structure for NP0200567 (3-(10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl)-2,4-dihydroxy-6-methylbenzaldehyde)