NP-MRD: Showing NP-Card for Benzoylhypacoitine (NP0137529)

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Record Information

Version

2.0

Created at

2022-05-30 16:55:11 UTC

Updated at

2022-05-30 16:55:11 UTC

NP-MRD ID

NP0137529

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Benzoylhypacoitine

Description

Butylated hydroxyanisole belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. Butylated hydroxyanisole is an extremely weak basic (essentially neutral) compound (based on its pKa). Butylated hydroxyanisole is a mild and rubbery tasting compound. Outside of the human body,. Butylated hydroxyanisole (BHA) is an antioxidant consisting of a mixture of two isomeric organic compounds, 2-tert-butyl-4-hydroxyanisole and 3-tert-butyl-4-hydroxyanisole. Butylated hydroxyanisole is a potentially toxic compound. It is a waxy solid used in certain amounts as a food additive with the E number E320. Benzoylhypacoitine is found in Aegle marmelos. It is prepared from 4-methoxyphenol and isobutylene.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241219362D          

 26 26  0  0  0  0            999 V2000
   -1.7865    0.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865   -0.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011   -0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2157   -0.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2157    0.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011    0.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011    1.7727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011   -1.5254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865   -1.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    0.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    1.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6596    0.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2748    0.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7040    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7040   -0.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9894   -0.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2748   -0.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2748    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9894    1.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9894    1.9377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9894   -1.3604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7040   -1.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186   -0.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186   -1.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316    0.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2157   -0.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END

     RDKit          3D

 58 58  0  0  0  0  0  0  0  0999 V2000
    3.5577    1.0224    1.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    0.3065    0.0620 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2013   -0.1041   -0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1239   -0.8114   -1.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9372   -1.2337   -2.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2289   -0.9295   -1.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4615   -1.3257   -2.0209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2164   -0.2140   -0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4607    0.1078    0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1161    0.8815    1.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2408   -1.1344    0.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3929    0.9757   -0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0105    0.1781    0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5732    2.8473    0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6004    1.8108    0.0329 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9647    0.4764    0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3045    0.1297    0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6306   -1.1998    0.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6590   -2.1704    0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0164   -3.5179    0.2611 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3175   -1.7979    0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0221   -0.4733   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4112   -0.0568   -0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4925    0.7579   -1.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3724   -1.2074   -0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9144    0.8012    0.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346    1.8496    1.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4077    0.3210    2.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6040    1.4193    1.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0366   -1.0501   -2.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9028   -1.7988   -3.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4848   -1.8422   -2.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0441    1.1235    2.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6605    1.8649    1.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4725    0.2809    2.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9133   -0.9086    1.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9142   -1.4247   -0.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5596   -1.9805    1.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0261    1.1528   -1.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4133    0.5435   -0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5369    1.9863    0.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1044    0.7442    1.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0948    3.8264    0.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1946    2.9388   -0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2325    2.5666    1.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0910    0.8440    0.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703   -1.4985    0.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0485   -4.0035    1.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3858   -2.6086   -0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6663    0.4885   -2.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4758    0.5991   -1.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3900    1.8278   -1.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0693   -1.9120   -1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5678   -1.7244    0.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3524   -0.7681   -0.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5885    0.3938    1.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0274    0.7504    0.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6622    1.8801    0.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 13  2  0
 13  8  1  0
  8  6  2  0
  6  7  1  0
  6  5  1  0
  5  4  2  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
 14 15  1  0
 15 16  1  0
 16 22  2  0
 22 21  1  0
 21 19  2  0
 19 20  1  0
 19 18  1  0
 18 17  2  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
  4  3  1  0
 17 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
 13 42  1  0
  7 32  1  0
  5 31  1  0
  4 30  1  0
 10 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 12 41  1  0
 14 43  1  0
 14 44  1  0
 14 45  1  0
 21 49  1  0
 20 48  1  0
 18 47  1  0
 17 46  1  0
 24 50  1  0
 24 51  1  0
 24 52  1  0
 25 53  1  0
 25 54  1  0
 25 55  1  0
 26 56  1  0
 26 57  1  0
 26 58  1  0
M  END


  Mrv0541 02241219362D          

 26 26  0  0  0  0            999 V2000
   -1.7865    0.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865   -0.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011   -0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2157   -0.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2157    0.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011    0.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011    1.7727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011   -1.5254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865   -1.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    0.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    1.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6596    0.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2748    0.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7040    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7040   -0.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9894   -0.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2748   -0.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2748    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9894    1.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9894    1.9377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9894   -1.3604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7040   -1.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186   -0.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186   -1.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316    0.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2157   -0.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0137529

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=C(O)C=C1)C(C)(C)C.COC1=C(C=C(O)C=C1)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/2C11H16O2/c1-11(2,3)9-7-8(13-4)5-6-10(9)12;1-11(2,3)9-7-8(12)5-6-10(9)13-4/h2*5-7,12H,1-4H3

> <INCHI_KEY>
CZBZUDVBLSSABA-UHFFFAOYSA-N

> <FORMULA>
C22H32O4

> <MOLECULAR_WEIGHT>
360.4871

> <EXACT_MASS>
360.230059512

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
20.416720684411388

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-tert-butyl-4-methoxyphenol; 3-tert-butyl-4-methoxyphenol

> <JCHEM_LOGP>
3.057065499333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.574961971922137

> <JCHEM_PKA_STRONGEST_BASIC>
-4.810951591277619

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
53.16799999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-tert-butyl-4-hydroxyanisole; 3-tert-butyl-4-methoxyphenol

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -3.335   1.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.335  -0.539   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.669  -1.308   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.003  -0.539   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.003   1.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.669   1.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.669   3.309   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -4.669  -2.847   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.335  -3.617   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.001   1.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.001   3.309   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.231   0.436   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.513   1.372   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.181   1.308   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.181  -0.231   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.847  -1.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.513  -0.231   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.513   1.308   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.847   2.078   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.847   3.617   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       1.847  -2.539   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.181  -3.309   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.515  -1.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.515  -2.539   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.912   0.487   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.003  -0.603   0.000  0.00  0.00           C+0
CONECT    1    2    6   10                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6                                                            
CONECT    8    3    9                                                       
CONECT    9    8                                                            
CONECT   10    1   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10                                                            
CONECT   14   15   19                                                       
CONECT   15   14   16   23                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   14   18   20                                                  
CONECT   20   19                                                            
CONECT   21   16   22                                                       
CONECT   22   21                                                            
CONECT   23   15   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   52    0
END

View in JSmol

Synonyms

Value	Source
(1,1-Dimethylethyl)-4-methoxy-phenol	HMDB
(1,1-Dimethylethyl)-4-methoxyphenol, 9ci	HMDB
2(3)-Tert-butyl-4-hydroxyanisole	HMDB
2-(1,1-Dimethylethyl)-4-methoxy-phenol	HMDB
2-Butyl-4-hydroxyanisole	HMDB
2-Tert-butyl-4-methoxy-phenol	HMDB
2-Tert-butyl-4-methoxyphenol	HMDB
3-BHA	HMDB
3-t-Butyl-4-hydroxyanisole	HMDB
4-Methoxy-2-tert-butylphenol	HMDB
Antioxyne b	HMDB
BHA	HMDB, MeSH
Butylhydroxyanisole	HMDB, MeSH
Embanox	HMDB, MeSH
Protex	HMDB
Sustane 1F	HMDB
Tenox bha	HMDB, MeSH
Tert-butyl-4-methoxyphenol	HMDB
Tert-butylhydroxyanisole	HMDB
Butyl methoxyphenol	MeSH
Butylated hydroxyanisole	MeSH
AMIF-72	MeSH
Hydroxyanisole, butylated	MeSH
Nipantiox 1-F	MeSH
Nipantiox 1F	MeSH
AMIF 72	MeSH
AMIF72	MeSH
Nipantiox 1 F	MeSH
(1,1-Dimethylethyl)-4-methoxyphenol	MeSH
Methoxyphenol, butyl	MeSH

Chemical Formula

C₂₂H₃₂O₄

Average Mass

360.4871 Da

Monoisotopic Mass

360.23006 Da

IUPAC Name

2-tert-butyl-4-methoxyphenol; 3-tert-butyl-4-methoxyphenol

Traditional Name

3-tert-butyl-4-hydroxyanisole; 3-tert-butyl-4-methoxyphenol

CAS Registry Number

Not Available

SMILES

COC1=CC(=C(O)C=C1)C(C)(C)C.COC1=C(C=C(O)C=C1)C(C)(C)C

InChI Identifier

InChI=1S/2C11H16O2/c1-11(2,3)9-7-8(13-4)5-6-10(9)12;1-11(2,3)9-7-8(12)5-6-10(9)13-4/h2*5-7,12H,1-4H3

InChI Key

CZBZUDVBLSSABA-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

Species Name	Source	Reference
Aegle marmelos	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Methoxyphenol
4-alkoxyphenol
Phenylpropane
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Not Available

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	3.06	ChemAxon
pKa (Strongest Acidic)	10.57	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.46 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	53.17 m³·mol⁻¹	ChemAxon
Polarizability	20.42 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0031848

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB008532

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Butylated hydroxyanisole

METLIN ID

Not Available

PubChem Compound

24667

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Benzoylhypacoitine (NP0137529)

MOL for NP0137529 (Benzoylhypacoitine)

3D MOL for NP0137529 (Benzoylhypacoitine)

3D SDF for NP0137529 (Benzoylhypacoitine)

3D-SDF for NP0137529 (Benzoylhypacoitine)

PDB for NP0137529 (Benzoylhypacoitine)

3D PDB for NP0137529 (Benzoylhypacoitine)

SMILES for NP0137529 (Benzoylhypacoitine)

INCHI for NP0137529 (Benzoylhypacoitine)

Structure for NP0137529 (Benzoylhypacoitine)

3D Structure for NP0137529 (Benzoylhypacoitine)