NP-MRD: Showing NP-Card for 3-[(2e,6e,10r)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl]-4-hydroxybenzoic acid (NP0222070)

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Record Information

Version

2.0

Created at

2022-09-05 23:48:21 UTC

Updated at

2022-09-05 23:48:21 UTC

NP-MRD ID

NP0222070

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[(2e,6e,10r)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl]-4-hydroxybenzoic acid

Description

3-[(2E,6E,10R)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl]-4-hydroxybenzoic acid belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. 3-[(2e,6e,10r)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl]-4-hydroxybenzoic acid is found in Ferula kuhistanica. Based on a literature review very few articles have been published on 3-[(2E,6E,10R)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl]-4-hydroxybenzoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062201482D          

 27 27  0  0  1  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
    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 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
    2.8579   -0.0000    0.0000 O   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 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  1  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  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END

     RDKit          3D

 59 59  0  0  0  0  0  0  0  0999 V2000
   -2.0377    2.1349   -1.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4929    0.8345   -1.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3527   -0.1842   -1.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7660   -0.0074   -1.9174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7306   -0.2964   -0.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3338    0.7889   -0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2392    0.5780    0.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8957    1.7264    1.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6077    2.8901    1.0447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8029    1.4698    2.4324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5182   -0.7122    1.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9254   -1.8065    0.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0161   -1.5864   -0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3777   -2.6618   -1.1036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0846    0.7351   -0.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2153   -0.6708   -0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6017   -0.8137    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8516   -1.1899    1.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6052   -1.4526    2.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1849   -1.3223    1.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3586   -0.9084    1.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4410    0.5576    0.7616 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4998    1.2031    2.0216 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7562    0.8285    0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5788    0.2922   -1.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    0.2454    0.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8382    2.2297   -0.1136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8944    2.4261   -1.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2620    2.9253   -1.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2878    2.0604   -3.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0174   -1.1453   -1.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8945   -0.8036   -2.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8974    0.9558   -2.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0966    1.8008   -0.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4889    0.9183    3.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2349   -0.8719    1.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1456   -2.8034    0.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5866   -3.6107   -0.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1975    1.4978   -0.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5595    0.8871   -1.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5101   -0.8939    0.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0475   -1.4200   -1.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4334   -0.6387   -0.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0270   -0.5250    2.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0291   -2.2997    1.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3007   -2.4380    2.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1855   -0.8978    2.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3230   -1.3137    1.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2456   -1.4139    0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648    0.9843    0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6574    2.1725    1.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5141    0.4924   -1.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2489    0.7930   -2.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6860   -0.8110   -1.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7257    0.1283    1.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1221   -0.7669    0.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8023    0.9206    0.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9168    2.5545   -0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  7  8  1  0
  8 10  1  0
  8  9  2  0
 13  5  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 19 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
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 22 51  1  6
 23 52  1  0
 25 53  1  0
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  3 31  1  0
  4 32  1  0
  4 33  1  0
  6 34  1  0
 11 36  1  0
 12 37  1  0
 14 38  1  0
 10 35  1  0
M  END


  Mrv1652309062201482D          

 27 27  0  0  1  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
    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 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
    2.8579   -0.0000    0.0000 O   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 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  1  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  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0222070

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(CC\C=C(/C)CC[C@@H](O)C(C)(C)O)=C/CC1=CC(=CC=C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H32O5/c1-15(6-5-7-16(2)9-13-20(24)22(3,4)27)8-10-17-14-18(21(25)26)11-12-19(17)23/h7-8,11-12,14,20,23-24,27H,5-6,9-10,13H2,1-4H3,(H,25,26)/b15-8+,16-7+/t20-/m1/s1

> <INCHI_KEY>
YYGRLLZNBMWBAX-CKDJIIMFSA-N

> <FORMULA>
C22H32O5

> <MOLECULAR_WEIGHT>
376.493

> <EXACT_MASS>
376.22497413

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
43.24980351073553

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(2E,6E,10R)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl]-4-hydroxybenzoic acid

> <JCHEM_LOGP>
4.234820141000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.475143245406425

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.347914248545284

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0892666139021854

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
109.49069999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2E,6E,10R)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl]-4-hydroxybenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         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  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -6.668  13.090   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -8.002  10.780   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -9.336  10.010   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.772  12.114   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -7.232   9.446   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   15                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    7   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    5   14                                                  
CONECT   14   13                                                            
CONECT   15    2   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   54    0
END

View in JSmol

Synonyms

Value	Source
3-[(2E,6E,10R)-10,11-Dihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl]-4-hydroxybenzoate	Generator

Chemical Formula

C₂₂H₃₂O₅

Average Mass

376.4930 Da

Monoisotopic Mass

376.22497 Da

IUPAC Name

3-[(2E,6E,10R)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl]-4-hydroxybenzoic acid

Traditional Name

3-[(2E,6E,10R)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl]-4-hydroxybenzoic acid

CAS Registry Number

Not Available

SMILES

C\C(CC\C=C(/C)CC[C@@H](O)C(C)(C)O)=C/CC1=CC(=CC=C1O)C(O)=O

InChI Identifier

InChI=1S/C22H32O5/c1-15(6-5-7-16(2)9-13-20(24)22(3,4)27)8-10-17-14-18(21(25)26)11-12-19(17)23/h7-8,11-12,14,20,23-24,27H,5-6,9-10,13H2,1-4H3,(H,25,26)/b15-8+,16-7+/t20-/m1/s1

InChI Key

YYGRLLZNBMWBAX-CKDJIIMFSA-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
Ferula kuhistanica	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

Farsesane sesquiterpenoid
Sesquiterpenoid
Hydroxybenzoic acid
Fatty alcohol
Benzoic acid
Benzoic acid or derivatives
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Tertiary alcohol
Secondary alcohol
1,2-diol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
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	4.23	ChemAxon
pKa (Strongest Acidic)	4.35	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	109.49 m³·mol⁻¹	ChemAxon
Polarizability	43.25 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

163047372

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-[(2e,6e,10r)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl]-4-hydroxybenzoic acid (NP0222070)

MOL for NP0222070 (3-[(2e,6e,10r)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl]-4-hydroxybenzoic acid)

3D MOL for NP0222070 (3-[(2e,6e,10r)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl]-4-hydroxybenzoic acid)

3D SDF for NP0222070 (3-[(2e,6e,10r)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl]-4-hydroxybenzoic acid)

3D-SDF for NP0222070 (3-[(2e,6e,10r)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl]-4-hydroxybenzoic acid)

PDB for NP0222070 (3-[(2e,6e,10r)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl]-4-hydroxybenzoic acid)

3D PDB for NP0222070 (3-[(2e,6e,10r)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl]-4-hydroxybenzoic acid)

SMILES for NP0222070 (3-[(2e,6e,10r)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl]-4-hydroxybenzoic acid)

INCHI for NP0222070 (3-[(2e,6e,10r)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl]-4-hydroxybenzoic acid)

Structure for NP0222070 (3-[(2e,6e,10r)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl]-4-hydroxybenzoic acid)

3D Structure for NP0222070 (3-[(2e,6e,10r)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dien-1-yl]-4-hydroxybenzoic acid)