NP-MRD: Showing NP-Card for methyl 3-{[(1s,4as,8as)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl}-4-hydroxybenzoate (NP0156458)

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Record Information

Version

2.0

Created at

2022-09-02 13:40:09 UTC

Updated at

2022-09-02 13:40:09 UTC

NP-MRD ID

NP0156458

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 3-{[(1s,4as,8as)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl}-4-hydroxybenzoate

Description

(?)-Dactylosponol 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. methyl 3-{[(1s,4as,8as)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl}-4-hydroxybenzoate is found in Dactylospongia elegans. Based on a literature review very few articles have been published on (?)-Dactylosponol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022215402D          

 26 28  0  0  1  0            999 V2000
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   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
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   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
    0.0000   -4.1250    0.0000 C   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
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    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
    1.4289   -1.6500    0.0000 C   0  0  1  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   -0.4125    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  1  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
    2.3276    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -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  2  0  0  0  0  0  0  0  0  0
    2.1434   -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  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
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 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
 17 24  1  0  0  0  0
 12 24  1  0  0  0  0
 24 25  1  1  0  0  0
 10 26  2  0  0  0  0
  5 26  1  0  0  0  0
M  END

     RDKit          3D

 58 60  0  0  0  0  0  0  0  0999 V2000
    7.7010   -1.9124   -0.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7252   -0.8889   -0.3399 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901   -1.0962   -0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0529   -2.2413   -1.0315 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3777   -0.0562   -0.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6812    1.2253   -0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7177    2.2069   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3967    1.9522   -0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4554    2.9919   -0.2000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0738    0.6825   -0.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6557    0.3663   -1.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1220   -0.0080    0.1886 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1531    1.0336    1.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9548    1.0942    2.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1631    1.9102    1.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2291    1.7160    0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5450    0.2381    0.4024 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9461   -0.1135    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3977    0.3316   -1.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8461    0.5770    1.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1172   -1.5903    0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9965   -2.2069    1.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6361   -2.0079    0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4695   -0.6118   -0.1260 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5338   -0.8424   -1.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0625   -0.3079   -0.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3994   -1.6581   -1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2192   -2.8886   -0.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3318   -2.0008    0.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7083    1.4357    0.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9791    3.2207    0.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7253    3.8941    0.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6537   -0.4887   -1.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2588    1.2406   -1.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4634   -0.8711    0.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7388    0.3754    2.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000    0.7290    3.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3232    2.1239    2.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2296    2.6739    2.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8528    1.9816   -0.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1267    2.2793    0.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5547    0.0607    1.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8053   -0.4852   -1.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2603    1.0222   -1.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6270    0.9432   -1.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3271    0.5475    2.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0460    1.6307    0.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8003    0.0356    1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0516   -1.8043    0.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2878   -2.1162   -0.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2003   -3.3135    1.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0215   -1.9006    2.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4059   -2.8121   -0.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8892   -2.0939    1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8953   -1.7588   -1.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2471    0.0277   -2.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5224   -1.1613   -1.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7603   -1.3110   -1.1802 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
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  6
 10 26  2  0
 26  5  1  0
 24 12  1  0
 24 17  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  6 30  1  0
  7 31  1  0
  9 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  1
 14 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  1
 19 43  1  0
 19 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  0
 22 52  1  0
 23 53  1  0
 23 54  1  0
 25 55  1  0
 25 56  1  0
 25 57  1  0
 26 58  1  0
M  END


  Mrv1652309022215402D          

 26 28  0  0  1  0            999 V2000
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   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
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   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
    0.0000   -4.1250    0.0000 C   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
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    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
    1.4289   -1.6500    0.0000 C   0  0  1  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   -0.4125    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  1  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
    2.3276    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -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  2  0  0  0  0  0  0  0  0  0
    2.1434   -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  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
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 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
 17 24  1  0  0  0  0
 12 24  1  0  0  0  0
 24 25  1  1  0  0  0
 10 26  2  0  0  0  0
  5 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0156458

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=CC=C(O)C(C[C@H]2C(C)=CC[C@H]3C(C)(C)CCC[C@]23C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H32O3/c1-15-7-10-20-22(2,3)11-6-12-23(20,4)18(15)14-17-13-16(21(25)26-5)8-9-19(17)24/h7-9,13,18,20,24H,6,10-12,14H2,1-5H3/t18-,20-,23+/m0/s1

> <INCHI_KEY>
ABUPJXVKVVYCOX-GREBRCKQSA-N

> <FORMULA>
C23H32O3

> <MOLECULAR_WEIGHT>
356.506

> <EXACT_MASS>
356.23514489

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
41.49848008644885

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 3-{[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl}-4-hydroxybenzoate

> <ALOGPS_LOGP>
6.15

> <JCHEM_LOGP>
6.000717937666669

> <ALOGPS_LOGS>
-5.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.761850909623831

> <JCHEM_PKA_STRONGEST_BASIC>
-6.063912455587794

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
106.25119999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-{[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl}-4-hydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -3.080   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       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.345   1.180   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.325   1.180   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   26                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   26                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   24                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   24                                                  
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   17   12   25                                             
CONECT   25   24                                                            
CONECT   26   10    5                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₃₂O₃

Average Mass

356.5060 Da

Monoisotopic Mass

356.23514 Da

IUPAC Name

methyl 3-{[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl}-4-hydroxybenzoate

Traditional Name

methyl 3-{[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl}-4-hydroxybenzoate

CAS Registry Number

Not Available

SMILES

COC(=O)C1=CC=C(O)C(C[C@H]2C(C)=CC[C@H]3C(C)(C)CCC[C@]23C)=C1

InChI Identifier

InChI=1S/C23H32O3/c1-15-7-10-20-22(2,3)11-6-12-23(20,4)18(15)14-17-13-16(21(25)26-5)8-9-19(17)24/h7-9,13,18,20,24H,6,10-12,14H2,1-5H3/t18-,20-,23+/m0/s1

InChI Key

ABUPJXVKVVYCOX-GREBRCKQSA-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
Dactylospongia elegans	LOTUS Database	35616633

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
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
Phenol
Methyl ester
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
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	6.15	ALOGPS
logP	6	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	8.76	ChemAxon
pKa (Strongest Basic)	-6.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	106.25 m³·mol⁻¹	ChemAxon
Polarizability	41.5 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

10316628

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Bracket

METLIN ID

Not Available

PubChem Compound

15819462

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 3-{[(1s,4as,8as)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl}-4-hydroxybenzoate (NP0156458)

MOL for NP0156458 (methyl 3-{[(1s,4as,8as)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl}-4-hydroxybenzoate)

3D MOL for NP0156458 (methyl 3-{[(1s,4as,8as)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl}-4-hydroxybenzoate)

3D SDF for NP0156458 (methyl 3-{[(1s,4as,8as)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl}-4-hydroxybenzoate)

3D-SDF for NP0156458 (methyl 3-{[(1s,4as,8as)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl}-4-hydroxybenzoate)

PDB for NP0156458 (methyl 3-{[(1s,4as,8as)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl}-4-hydroxybenzoate)

3D PDB for NP0156458 (methyl 3-{[(1s,4as,8as)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl}-4-hydroxybenzoate)

SMILES for NP0156458 (methyl 3-{[(1s,4as,8as)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl}-4-hydroxybenzoate)

INCHI for NP0156458 (methyl 3-{[(1s,4as,8as)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl}-4-hydroxybenzoate)

Structure for NP0156458 (methyl 3-{[(1s,4as,8as)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl}-4-hydroxybenzoate)

3D Structure for NP0156458 (methyl 3-{[(1s,4as,8as)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl}-4-hydroxybenzoate)