NP-MRD: Showing NP-Card for 5-hydroxy-8-(3'-methyl-2'-butenyl)-2,2,7-trimethyl-2H-1-chromene-6-carbox+ (NP0030134)

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Record Information

Version

2.0

Created at

2021-06-19 21:34:20 UTC

Updated at

2021-06-29 23:57:56 UTC

NP-MRD ID

NP0030134

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-hydroxy-8-(3'-methyl-2'-butenyl)-2,2,7-trimethyl-2H-1-chromene-6-carbox+

Provided By

JEOL Database JEOL Logo

Description

5-hydroxy-8-(3'-methyl-2'-butenyl)-2,2,7-trimethyl-2H-1-chromene-6-carbox+ is found in Peperomia serpens (Sw.) Loudon (Piperaceae). 5-hydroxy-8-(3'-methyl-2'-butenyl)-2,2,7-trimethyl-2H-1-chromene-6-carbox+ was first documented in 2006 (Kitamura, R.O.S., et al.). Based on a literature review very few articles have been published on 5-hydroxy-2,2,7-trimethyl-8-(3-methylbut-2-en-1-yl)-2H-chromene-6-carboxylic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123343D          

 44 45  0  0  0  0            999 V2000
   -4.5972   -1.2269    0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0692   -0.7676   -1.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1383   -0.3720   -2.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7425   -0.7441   -1.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0208   -0.3114   -2.5774 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8815    0.6593   -2.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0783    2.0676   -2.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4503    2.6547   -2.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0371    2.9203   -2.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1208    4.4005   -2.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9415    5.0045   -2.8499 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7822    5.0841   -1.4498 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3021    2.3637   -1.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4075    3.1485   -1.5270 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4882    0.9742   -1.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3999    0.1338   -1.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142   -1.2336   -2.0053 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6951   -1.8527   -1.4612 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3183   -2.4230   -0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0429   -2.9993   -2.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8853   -0.9397   -1.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7964    0.3855   -1.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1820   -0.4295    0.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7954   -1.5028    0.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2416   -2.1029    0.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7520   -0.1246   -3.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6845    0.5009   -1.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5558    2.9508   -3.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0215   -1.6235    0.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1906   -3.6783   -2.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8999   -3.5838   -2.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8479   -1.3857   -1.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6615    1.0302   -1.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  2  0  0  0  0
  7  8  1  0  0  0  0
 13 14  1  0  0  0  0
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 18 19  1  1  0  0  0
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  5  4  1  0  0  0  0
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  4  2  2  3  0  0  0
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 19 37  1  0  0  0  0
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 20 42  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  4 29  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
 12 35  1  0  0  0  0
M  END

     RDKit          3D

 44 45  0  0  0  0  0  0  0  0999 V2000
   -4.5972   -1.2269    0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0692   -0.7676   -1.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1383   -0.3720   -2.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7425   -0.7441   -1.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0208   -0.3114   -2.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8815    0.6593   -2.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0783    2.0676   -2.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4503    2.6547   -2.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0371    2.9203   -2.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1208    4.4005   -2.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9415    5.0045   -2.8499 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7822    5.0841   -1.4498 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3021    2.3637   -1.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4075    3.1485   -1.5270 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4882    0.9742   -1.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3999    0.1338   -1.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142   -1.2336   -2.0053 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6951   -1.8527   -1.4612 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.8853   -0.9397   -1.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1820   -0.4295    0.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7954   -1.5028    0.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2416   -2.1029    0.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7520   -0.1246   -3.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6845    0.5009   -1.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8506   -1.1937   -2.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0748   -1.0841   -0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6847    0.1283   -3.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6268   -1.2071   -3.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5558    2.9508   -3.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2547    1.9594   -2.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6289    3.5164   -1.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5218    6.0204   -1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0949    4.0613   -1.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4553   -3.0944   -0.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2760   -2.6158   -3.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6615    1.0302   -1.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  2  0
  7  8  1  0
 13 14  1  0
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 18 19  1  1
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 18 20  1  0
  9  7  1  0
  6  5  1  0
 15 13  1  0
  5  4  1  0
 13  9  2  0
  4  2  2  3
 15 22  1  0
  2  1  1  0
 16 17  1  0
  2  3  1  0
 17 18  1  0
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 12 35  1  0
M  END


  Mrv1652306192123343D          

 44 45  0  0  0  0            999 V2000
   -4.5972   -1.2269    0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0692   -0.7676   -1.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1383   -0.3720   -2.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7425   -0.7441   -1.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8815    0.6593   -2.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0783    2.0676   -2.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4503    2.6547   -2.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0371    2.9203   -2.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1208    4.4005   -2.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4075    3.1485   -1.5270 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4882    0.9742   -1.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
 12 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030134

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C(O[H])C2=C(OC(C([H])=C2[H])(C([H])([H])[H])C([H])([H])[H])C(=C1C([H])([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O4/c1-10(2)6-7-12-11(3)14(17(20)21)15(19)13-8-9-18(4,5)22-16(12)13/h6,8-9,19H,7H2,1-5H3,(H,20,21)

> <INCHI_KEY>
KJOJYFCUXCOZGG-UHFFFAOYSA-N

> <FORMULA>
C18H22O4

> <MOLECULAR_WEIGHT>
302.37

> <EXACT_MASS>
302.151809188

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
33.76251338641439

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-2,2,7-trimethyl-8-(3-methylbut-2-en-1-yl)-2H-chromene-6-carboxylic acid

> <ALOGPS_LOGP>
4.42

> <JCHEM_LOGP>
5.1198751929999995

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.421154798163663

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8794765070164687

> <JCHEM_PKA_STRONGEST_BASIC>
-4.943542092492945

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
88.97250000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2,2,7-trimethyl-8-(3-methylbut-2-en-1-yl)chromene-6-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 44 45  0  0  0  0  0  0  0  0999 V2000
   -4.5972   -1.2269    0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0692   -0.7676   -1.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1383   -0.3720   -2.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7425   -0.7441   -1.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0208   -0.3114   -2.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8815    0.6593   -2.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0783    2.0676   -2.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4503    2.6547   -2.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0371    2.9203   -2.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1208    4.4005   -2.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9415    5.0045   -2.8499 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7822    5.0841   -1.4498 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3021    2.3637   -1.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4075    3.1485   -1.5270 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4882    0.9742   -1.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3999    0.1338   -1.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142   -1.2336   -2.0053 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6951   -1.8527   -1.4612 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3183   -2.4230   -0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0429   -2.9993   -2.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8853   -0.9397   -1.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7964    0.3855   -1.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1820   -0.4295    0.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7954   -1.5028    0.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2416   -2.1029    0.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7520   -0.1246   -3.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6845    0.5009   -1.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8506   -1.1937   -2.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0748   -1.0841   -0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6847    0.1283   -3.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6268   -1.2071   -3.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5558    2.9508   -3.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2547    1.9594   -2.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6289    3.5164   -1.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5218    6.0204   -1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0949    4.0613   -1.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4553   -3.0944   -0.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0215   -1.6235    0.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1463   -2.9780    0.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2760   -2.6158   -3.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1906   -3.6783   -2.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8999   -3.5838   -2.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8479   -1.3857   -1.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6615    1.0302   -1.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  2  0
  7  8  1  0
 13 14  1  0
  7  6  2  0
 18 19  1  1
  6 16  1  0
 18 20  1  0
  9  7  1  0
  6  5  1  0
 15 13  1  0
  5  4  1  0
 13  9  2  0
  4  2  2  3
 15 22  1  0
  2  1  1  0
 16 17  1  0
  2  3  1  0
 17 18  1  0
  9 10  1  0
 18 21  1  0
 10 11  2  0
 21 22  2  0
 10 12  1  0
 21 43  1  0
 22 44  1  0
  8 32  1  0
  8 33  1  0
  8 34  1  0
 14 36  1  0
 19 37  1  0
 19 38  1  0
 19 39  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
  5 30  1  0
  5 31  1  0
  4 29  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
 12 35  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.597  -1.227   0.246  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.069  -0.768  -1.089  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.138  -0.372  -2.069  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.743  -0.744  -1.327  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.021  -0.311  -2.577  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.882   0.659  -2.284  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.078   2.068  -2.270  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.450   2.655  -2.510  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.037   2.920  -2.055  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.121   4.401  -2.187  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.942   5.005  -2.850  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.782   5.084  -1.450  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.302   2.364  -1.774  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.408   3.148  -1.527  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.488   0.974  -1.739  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.400   0.134  -1.994  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.514  -1.234  -2.005  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.695  -1.853  -1.461  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.318  -2.423  -0.089  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.043  -2.999  -2.418  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.885  -0.940  -1.327  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.796   0.386  -1.463  0.00  0.00           C+0
HETATM   23  H   UNK     0      -5.182  -0.430   0.716  0.00  0.00           H+0
HETATM   24  H   UNK     0      -3.795  -1.503   0.939  0.00  0.00           H+0
HETATM   25  H   UNK     0      -5.242  -2.103   0.118  0.00  0.00           H+0
HETATM   26  H   UNK     0      -4.752  -0.125  -3.060  0.00  0.00           H+0
HETATM   27  H   UNK     0      -5.684   0.501  -1.697  0.00  0.00           H+0
HETATM   28  H   UNK     0      -5.851  -1.194  -2.200  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.075  -1.084  -0.534  0.00  0.00           H+0
HETATM   30  H   UNK     0      -2.685   0.128  -3.326  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.627  -1.207  -3.074  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.556   2.951  -3.558  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.255   1.959  -2.265  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.629   3.516  -1.859  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.522   6.020  -1.607  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.095   4.061  -1.357  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.455  -3.094  -0.170  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.022  -1.624   0.600  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.146  -2.978   0.365  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.276  -2.616  -3.419  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.191  -3.678  -2.540  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.900  -3.584  -2.066  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.848  -1.386  -1.093  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.662   1.030  -1.355  0.00  0.00           H+0
CONECT    1    2   23   24   25                                             
CONECT    2    4    1    3                                                  
CONECT    3    2   26   27   28                                             
CONECT    4    5    2   29                                                  
CONECT    5    6    4   30   31                                             
CONECT    6    7   16    5                                                  
CONECT    7    8    6    9                                                  
CONECT    8    7   32   33   34                                             
CONECT    9    7   13   10                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   35                                                       
CONECT   13   14   15    9                                                  
CONECT   14   13   36                                                       
CONECT   15   16   13   22                                                  
CONECT   16   15    6   17                                                  
CONECT   17   16   18                                                       
CONECT   18   19   20   17   21                                             
CONECT   19   18   37   38   39                                             
CONECT   20   18   40   41   42                                             
CONECT   21   18   22   43                                                  
CONECT   22   15   21   44                                                  
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    3                                                            
CONECT   27    3                                                            
CONECT   28    3                                                            
CONECT   29    4                                                            
CONECT   30    5                                                            
CONECT   31    5                                                            
CONECT   32    8                                                            
CONECT   33    8                                                            
CONECT   34    8                                                            
CONECT   35   12                                                            
CONECT   36   14                                                            
CONECT   37   19                                                            
CONECT   38   19                                                            
CONECT   39   19                                                            
CONECT   40   20                                                            
CONECT   41   20                                                            
CONECT   42   20                                                            
CONECT   43   21                                                            
CONECT   44   22                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   90    0
END

RDKit          3D

44 45  0  0  0  0  0  0  0  0999 V2000
   -4.5972   -1.2269    0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0692   -0.7676   -1.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1383   -0.3720   -2.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7425   -0.7441   -1.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0208   -0.3114   -2.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8815    0.6593   -2.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0783    2.0676   -2.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4503    2.6547   -2.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0371    2.9203   -2.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1208    4.4005   -2.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9415    5.0045   -2.8499 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7822    5.0841   -1.4498 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3021    2.3637   -1.7737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4075    3.1485   -1.5270 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4882    0.9742   -1.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3999    0.1338   -1.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142   -1.2336   -2.0053 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6951   -1.8527   -1.4612 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3183   -2.4230   -0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0429   -2.9993   -2.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8853   -0.9397   -1.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7964    0.3855   -1.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1820   -0.4295    0.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7954   -1.5028    0.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2416   -2.1029    0.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7520   -0.1246   -3.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6845    0.5009   -1.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8506   -1.1937   -2.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0748   -1.0841   -0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6847    0.1283   -3.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6268   -1.2071   -3.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5558    2.9508   -3.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2547    1.9594   -2.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6289    3.5164   -1.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5218    6.0204   -1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0949    4.0613   -1.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4553   -3.0944   -0.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0215   -1.6235    0.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1463   -2.9780    0.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2760   -2.6158   -3.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1906   -3.6783   -2.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8999   -3.5838   -2.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8479   -1.3857   -1.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6615    1.0302   -1.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  2  0
  7  8  1  0
 13 14  1  0
  7  6  2  0
 18 19  1  1
  6 16  1  0
 18 20  1  0
  9  7  1  0
  6  5  1  0
 15 13  1  0
  5  4  1  0
 13  9  2  0
  4  2  2  3
 15 22  1  0
  2  1  1  0
 16 17  1  0
  2  3  1  0
 17 18  1  0
  9 10  1  0
 18 21  1  0
 10 11  2  0
 21 22  2  0
 10 12  1  0
 21 43  1  0
 22 44  1  0
  8 32  1  0
  8 33  1  0
  8 34  1  0
 14 36  1  0
 19 37  1  0
 19 38  1  0
 19 39  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
  5 30  1  0
  5 31  1  0
  4 29  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
 12 35  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
5-Hydroxy-2,2,7-trimethyl-8-(3-methylbut-2-en-1-yl)-2H-chromene-6-carboxylate	Generator

Chemical Formula

C₁₈H₂₂O₄

Average Mass

302.3700 Da

Monoisotopic Mass

302.15181 Da

IUPAC Name

5-hydroxy-2,2,7-trimethyl-8-(3-methylbut-2-en-1-yl)-2H-chromene-6-carboxylic acid

Traditional Name

5-hydroxy-2,2,7-trimethyl-8-(3-methylbut-2-en-1-yl)chromene-6-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C1=C(O[H])C2=C(OC(C([H])=C2[H])(C([H])([H])[H])C([H])([H])[H])C(=C1C([H])([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C18H22O4/c1-10(2)6-7-12-11(3)14(17(20)21)15(19)13-8-9-18(4,5)22-16(12)13/h6,8-9,19H,7H2,1-5H3,(H,20,21)

InChI Key

KJOJYFCUXCOZGG-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Peperomia serpens	JEOL database	Kitamura, R.O.S., et al, Phytochemistry 67, 2398 (2006)

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

2,2-dimethyl-1-benzopyrans

Alternative Parents

Substituents

2,2-dimethyl-1-benzopyran
Hydroxybenzoic acid
Salicylic acid or derivatives
Alkyl aryl ether
Phenol
Benzenoid
Vinylogous acid
Carboxylic acid derivative
Carboxylic acid
Ether
Oxacycle
Organic oxygen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	4.42	ALOGPS
logP	5.12	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	2.88	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	88.97 m³·mol⁻¹	ChemAxon
Polarizability	33.76 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

17250527

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16091957

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kitamura, R.O.S., et al. (2006). Kitamura, R.O.S., et al, Phytochemistry 67, 2398 (2006). Phytochem..

Showing NP-Card for 5-hydroxy-8-(3'-methyl-2'-butenyl)-2,2,7-trimethyl-2H-1-chromene-6-carbox+ (NP0030134)

MOL for NP0030134 (5-hydroxy-8-(3'-methyl-2'-butenyl)-2,2,7-trimethyl-2H-1-chromene-6-carbox+)

3D MOL for NP0030134 (5-hydroxy-8-(3'-methyl-2'-butenyl)-2,2,7-trimethyl-2H-1-chromene-6-carbox+)

3D SDF for NP0030134 (5-hydroxy-8-(3'-methyl-2'-butenyl)-2,2,7-trimethyl-2H-1-chromene-6-carbox+)

3D-SDF for NP0030134 (5-hydroxy-8-(3'-methyl-2'-butenyl)-2,2,7-trimethyl-2H-1-chromene-6-carbox+)

PDB for NP0030134 (5-hydroxy-8-(3'-methyl-2'-butenyl)-2,2,7-trimethyl-2H-1-chromene-6-carbox+)

3D PDB for NP0030134 (5-hydroxy-8-(3'-methyl-2'-butenyl)-2,2,7-trimethyl-2H-1-chromene-6-carbox+)

SMILES for NP0030134 (5-hydroxy-8-(3'-methyl-2'-butenyl)-2,2,7-trimethyl-2H-1-chromene-6-carbox+)

INCHI for NP0030134 (5-hydroxy-8-(3'-methyl-2'-butenyl)-2,2,7-trimethyl-2H-1-chromene-6-carbox+)

Structure for NP0030134 (5-hydroxy-8-(3'-methyl-2'-butenyl)-2,2,7-trimethyl-2H-1-chromene-6-carbox+)

3D Structure for NP0030134 (5-hydroxy-8-(3'-methyl-2'-butenyl)-2,2,7-trimethyl-2H-1-chromene-6-carbox+)