NP-MRD: Showing NP-Card for 18-Hydroxy-5-epihyrtiophenol (NP0070723)

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Record Information

Version

2.0

Created at

2022-04-28 16:10:32 UTC

Updated at

2022-04-28 16:10:32 UTC

NP-MRD ID

NP0070723

Secondary Accession Numbers

None

Natural Product Identification

Common Name

18-Hydroxy-5-epihyrtiophenol

Description

CHEMBL3109404 belongs to the class of organic compounds known as p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl group. 18-Hydroxy-5-epihyrtiophenol is found in Dactylospongia metachromia, Hippospongia sp. and Hyrtios sp.. Based on a literature review very few articles have been published on CHEMBL3109404.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282218102D          

 27 29  0  0  1  0            999 V2000
   -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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  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
    1.4289   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  2  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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416    0.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4788    1.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3033    1.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7405    2.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3532    2.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5287    2.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0915    2.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1414    3.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5785    4.2842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3169    3.6134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0704    4.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5650    2.0701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6906    0.6708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163    0.7284    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
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
  8 11  1  1  0  0  0
  7 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 15 23  1  0  0  0  0
 14 24  1  0  0  0  0
  7 25  1  1  0  0  0
  4 26  1  6  0  0  0
  3 27  1  0  0  0  0
M  END

     RDKit          3D

 59 61  0  0  0  0  0  0  0  0999 V2000
    7.3921    1.0422   -1.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4202    0.4673   -1.0862 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1000    0.3046   -1.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6978    0.6792   -2.5332 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1367   -0.2932   -0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5116   -0.7254    0.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5864   -1.2868    1.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9835   -1.7226    2.9007 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2445   -1.4475    1.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3888   -2.0378    2.2106 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8579   -1.0219    0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4704   -1.0982   -0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4441    0.0434   -0.0802 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2416    1.2611   -0.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4561    0.3980    1.3518 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9070    1.8513    1.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4079   -0.4439    2.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8043   -0.2129    1.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9298   -0.5013    0.1254 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2825   -2.0075    0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1687    0.1745   -0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3137    0.3430    0.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3893    0.6574   -1.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3180    0.5262   -2.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0236    0.8910   -1.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7881   -0.1807   -0.7254 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8154   -0.4520   -0.8237 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0915    1.6763   -1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9417    1.6038   -2.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9977    0.1707   -2.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5455   -0.6120    1.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9456   -1.6268    3.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7011   -2.3402    3.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0086   -2.0887   -0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4723   -1.1254   -1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5135    1.0291   -1.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2255    1.3439   -0.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2742    2.1923   -0.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5599    0.3777    1.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7818    2.1181    0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0641    2.5454    1.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2260    1.9024    2.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4183   -0.0563    3.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2014   -1.5110    2.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0878    0.8264    1.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4741   -0.8680    2.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9086   -2.1387   -0.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7579   -2.3588    0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3392   -2.5907   -0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1840    1.2804    1.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2967   -0.5637    1.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2746    0.4232    0.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3014    1.1459   -1.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2179   -0.5113   -2.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3973    1.2709   -3.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2441    0.7535   -2.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0826    1.9025   -1.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6307   -1.0995   -1.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5460   -0.1106   -1.8266 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 27  2  0
 27 11  1  0
 11 12  1  0
 13 12  1  1
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
 19 26  1  0
 26 25  1  0
 25 24  1  0
 24 23  1  0
 23 21  2  0
 21 22  1  0
 11  9  2  0
  9 10  1  0
  9  7  1  0
  7  8  1  0
  7  6  2  0
  6  5  1  0
 26 13  1  0
 21 19  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
 27 59  1  0
 12 34  1  0
 12 35  1  0
 14 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  1
 16 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 20 47  1  0
 20 48  1  0
 20 49  1  0
 26 58  1  6
 25 56  1  0
 25 57  1  0
 24 54  1  0
 24 55  1  0
 23 53  1  0
 22 50  1  0
 22 51  1  0
 22 52  1  0
 10 33  1  0
  8 32  1  0
  6 31  1  0
M  END


  Mrv1652304282218102D          

 27 29  0  0  1  0            999 V2000
   -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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  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
    1.4289   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  2  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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416    0.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4788    1.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3033    1.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7405    2.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3532    2.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5287    2.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0915    2.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1414    3.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5785    4.2842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3169    3.6134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0704    4.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5650    2.0701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6906    0.6708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163    0.7284    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
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
  8 11  1  1  0  0  0
  7 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 15 23  1  0  0  0  0
 14 24  1  0  0  0  0
  7 25  1  1  0  0  0
  4 26  1  6  0  0  0
  3 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0070723

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=CC(C[C@]2(C)[C@@H](C)CC[C@]3(C)[C@H]2CCC=C3C)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H32O4/c1-14-7-6-8-19-22(14,3)10-9-15(2)23(19,4)13-17-11-16(21(26)27-5)12-18(24)20(17)25/h7,11-12,15,19,24-25H,6,8-10,13H2,1-5H3/t15-,19+,22-,23+/m0/s1

> <INCHI_KEY>
VXQUGYOYJDITTO-KNSMUJDWSA-N

> <FORMULA>
C23H32O4

> <MOLECULAR_WEIGHT>
372.505

> <EXACT_MASS>
372.23005951

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
42.39750521259283

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 3-{[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]methyl}-4,5-dihydroxybenzoate

> <ALOGPS_LOGP>
5.93

> <JCHEM_LOGP>
5.697152616

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.236396731663238

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.817029101452805

> <JCHEM_PKA_STRONGEST_BASIC>
-5.842487050255788

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
108.23209999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-{[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl}-4,5-dihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.000   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  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.944   1.360   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.760   2.666   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.300   2.612   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.116   3.918   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.393   5.278   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.854   5.331   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.037   4.025   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.131   6.691   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.947   7.997   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       0.591   6.745   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.131   8.105   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.655   3.864   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.022   1.252   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.390   1.360   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   27                                                  
CONECT    4    3    5   10   26                                             
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   12   25                                             
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    4                                                       
CONECT   11    8                                                            
CONECT   12    7   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15   24                                                  
CONECT   15   14   16   23                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17   13                                                       
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21                                                            
CONECT   23   15                                                            
CONECT   24   14                                                            
CONECT   25    7                                                            
CONECT   26    4                                                            
CONECT   27    3                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₃₂O₄

Average Mass

372.5050 Da

Monoisotopic Mass

372.23006 Da

IUPAC Name

methyl 3-{[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]methyl}-4,5-dihydroxybenzoate

Traditional Name

methyl 3-{[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl}-4,5-dihydroxybenzoate

CAS Registry Number

Not Available

SMILES

COC(=O)C1=CC(C[C@]2(C)[C@@H](C)CC[C@]3(C)[C@H]2CCC=C3C)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C23H32O4/c1-14-7-6-8-19-22(14,3)10-9-15(2)23(19,4)13-17-11-16(21(26)27-5)12-18(24)20(17)25/h7,11-12,15,19,24-25H,6,8-10,13H2,1-5H3/t15-,19+,22-,23+/m0/s1

InChI Key

VXQUGYOYJDITTO-KNSMUJDWSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Dactylospongia metachromia	LOTUS Database	35616633
Hippospongia sp.	-	KNApSAcK
Hyrtios sp.	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as p-hydroxybenzoic acid alkyl esters. These are aromatic compounds containing a benzoic acid, which is esterified with an alkyl group and para-substituted with a hydroxyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

p-Hydroxybenzoic acid alkyl esters

Alternative Parents

Substituents

P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
Dihydroxybenzoic acid
Benzoyl
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Methyl ester
Carboxylic acid ester
Carboxylic acid derivative
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
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	5.93	ALOGPS
logP	5.7	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	8.82	ChemAxon
pKa (Strongest Basic)	-5.8	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	4	ChemAxon
Refractivity	108.23 m³·mol⁻¹	ChemAxon
Polarizability	42.4 Å³	ChemAxon
Number of Rings	3	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

8889683

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10714343

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 18-Hydroxy-5-epihyrtiophenol (NP0070723)

MOL for NP0070723 (18-Hydroxy-5-epihyrtiophenol)

3D MOL for NP0070723 (18-Hydroxy-5-epihyrtiophenol)

3D SDF for NP0070723 (18-Hydroxy-5-epihyrtiophenol)

3D-SDF for NP0070723 (18-Hydroxy-5-epihyrtiophenol)

PDB for NP0070723 (18-Hydroxy-5-epihyrtiophenol)

3D PDB for NP0070723 (18-Hydroxy-5-epihyrtiophenol)

SMILES for NP0070723 (18-Hydroxy-5-epihyrtiophenol)

INCHI for NP0070723 (18-Hydroxy-5-epihyrtiophenol)

Structure for NP0070723 (18-Hydroxy-5-epihyrtiophenol)

3D Structure for NP0070723 (18-Hydroxy-5-epihyrtiophenol)