NP-MRD: Showing NP-Card for artochamin K (NP0030198)

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Record Information

Version

2.0

Created at

2021-06-19 21:37:00 UTC

Updated at

2021-06-29 23:58:01 UTC

NP-MRD ID

NP0030198

Secondary Accession Numbers

None

Natural Product Identification

Common Name

artochamin K

Provided By

JEOL Database JEOL Logo

Description

10-Methoxy-6,6,14,14-tetramethyl-7-oxapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁵,²⁰]Henicosa-1(21),2(11),3(8),4,9,12,15(20),16,18-nonaene-16,17-diol 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. artochamin K is found in Artocarpus chama. artochamin K was first documented in 2006 (Wang, Y.-H., et al.). Based on a literature review very few articles have been published on 10-methoxy-6,6,14,14-tetramethyl-7-oxapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁵,²⁰]Henicosa-1(21),2(11),3(8),4,9,12,15(20),16,18-nonaene-16,17-diol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123373D          

 53 57  0  0  0  0            999 V2000
   -5.2131   -0.6944   -0.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8012   -0.7928   -0.8050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0854    0.3673   -0.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6163    1.6388   -1.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7742    2.7619   -1.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3741    2.6546   -1.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8456    1.3879   -0.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7020    0.2634   -0.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9147   -0.9553   -0.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3862   -0.6204   -0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5020    0.8239   -0.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6778    1.4427   -0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9144    0.6849   -0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1138    1.4151   -0.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3307    0.7710    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3423   -0.6096    0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5039   -1.3068    0.3463 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1594   -1.3477    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2702   -2.7106    0.1144 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9156   -0.7271   -0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5981   -1.5224   -0.3155 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3522   -2.3449    0.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6747   -2.4671   -1.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    3.8571   -1.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2095    5.0376   -1.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7024    5.1742   -1.2227 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0355    5.7073    0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2393    6.1433   -2.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4330    3.9468   -1.4155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6445   -0.0835   -0.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4896   -0.3084   -1.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6285   -1.7027   -0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6849    1.8027   -1.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3490   -1.9398   -0.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7679    2.5181   -0.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2386    1.3570    0.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2243   -2.8741    0.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4081   -2.9008    0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1312   -3.0908    1.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3133   -1.6945    1.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7374   -3.0172   -1.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4594   -3.2228   -1.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8785   -1.9076   -2.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5693    6.6807    0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1192    5.8122    0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0450    5.7637   -3.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3272    6.2506   -2.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
  7 11  1  0  0  0  0
 16 17  1  0  0  0  0
 13 20  2  0  0  0  0
  7  8  1  0  0  0  0
 18 16  2  0  0  0  0
  8  3  2  0  0  0  0
 15 14  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  7  2  0  0  0  0
  6  5  1  0  0  0  0
 14 13  1  0  0  0  0
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 11 10  1  0  0  0  0
 21 22  1  0  0  0  0
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  3  2  1  0  0  0  0
 16 15  1  0  0  0  0
  2  1  1  0  0  0  0
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  9  8  1  0  0  0  0
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 19 39  1  0  0  0  0
 17 38  1  0  0  0  0
 12 35  1  0  0  0  0
  9 34  1  0  0  0  0
  4 33  1  0  0  0  0
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  1 30  1  0  0  0  0
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 28 53  1  0  0  0  0
M  END

     RDKit          3D

 53 57  0  0  0  0  0  0  0  0999 V2000
   -5.2131   -0.6944   -0.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8012   -0.7928   -0.8050 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7020    0.2634   -0.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9147   -0.9553   -0.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3862   -0.6204   -0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5020    0.8239   -0.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6778    1.4427   -0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9144    0.6849   -0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3307    0.7710    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3423   -0.6096    0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5039   -1.3068    0.3463 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1594   -1.3477    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2702   -2.7106    0.1144 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9156   -0.7271   -0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5981   -1.5224   -0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3522   -2.3449    0.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6747   -2.4671   -1.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    3.8571   -1.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7374   -3.0172   -1.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4594   -3.2228   -1.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4810    3.7969   -1.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6288    5.9432   -1.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6998    5.0114    0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
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  7 11  1  0
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  7  8  1  0
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 28 53  1  0
M  END


  Mrv1652306192123373D          

 53 57  0  0  0  0            999 V2000
   -5.2131   -0.6944   -0.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8012   -0.7928   -0.8050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0854    0.3673   -0.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6163    1.6388   -1.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7742    2.7619   -1.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3741    2.6546   -1.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8456    1.3879   -0.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7020    0.2634   -0.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9147   -0.9553   -0.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3862   -0.6204   -0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5020    0.8239   -0.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3307    0.7710    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3423   -0.6096    0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5039   -1.3068    0.3463 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4330    3.9468   -1.4155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6445   -0.0835   -0.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4896   -0.3084   -1.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6285   -1.7027   -0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6849    1.8027   -1.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3490   -1.9398   -0.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7679    2.5181   -0.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1051    2.5011   -0.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2386    1.3570    0.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2332   -0.6662    0.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2243   -2.8741    0.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4081   -2.9008    0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1312   -3.0908    1.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3133   -1.6945    1.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7374   -3.0172   -1.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4594   -3.2228   -1.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8785   -1.9076   -2.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4810    3.7969   -1.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6288    5.9432   -1.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6998    5.0114    0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5693    6.6807    0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1192    5.8122    0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7887    7.1383   -2.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0450    5.7637   -3.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3272    6.2506   -2.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
  7 11  1  0  0  0  0
 16 17  1  0  0  0  0
 13 20  2  0  0  0  0
  7  8  1  0  0  0  0
 18 16  2  0  0  0  0
  8  3  2  0  0  0  0
 15 14  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  7  2  0  0  0  0
  6  5  1  0  0  0  0
 14 13  1  0  0  0  0
 20 18  1  0  0  0  0
 13 12  1  0  0  0  0
 20 21  1  0  0  0  0
 21 10  1  0  0  0  0
 11 12  2  0  0  0  0
  6 24  1  0  0  0  0
  5 29  1  0  0  0  0
 29 26  1  0  0  0  0
 26 25  1  0  0  0  0
 25 24  2  0  0  0  0
 11 10  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 18 19  1  0  0  0  0
  3  2  1  0  0  0  0
 16 15  1  0  0  0  0
  2  1  1  0  0  0  0
 10  9  2  0  0  0  0
 26 27  1  0  0  0  0
  9  8  1  0  0  0  0
 26 28  1  0  0  0  0
 15 37  1  0  0  0  0
 14 36  1  0  0  0  0
 19 39  1  0  0  0  0
 17 38  1  0  0  0  0
 12 35  1  0  0  0  0
  9 34  1  0  0  0  0
  4 33  1  0  0  0  0
 25 47  1  0  0  0  0
 24 46  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030198

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(O[H])C2=C(C([H])=C1[H])C([H])=C1C3=C4C([H])=C([H])C(OC4=C([H])C(OC([H])([H])[H])=C3C([H])=C1C2(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H24O4/c1-24(2)9-8-14-20(29-24)12-19(28-5)16-11-17-15(21(14)16)10-13-6-7-18(26)23(27)22(13)25(17,3)4/h6-12,26-27H,1-5H3

> <INCHI_KEY>
MSVFTKIPPCKPJT-UHFFFAOYSA-N

> <FORMULA>
C25H24O4

> <MOLECULAR_WEIGHT>
388.463

> <EXACT_MASS>
388.167459253

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
44.69448568552883

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-methoxy-6,6,14,14-tetramethyl-7-oxapentacyclo[11.8.0.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-1(21),2,4,8,10,12,15(20),16,18-nonaene-16,17-diol

> <ALOGPS_LOGP>
5.10

> <JCHEM_LOGP>
4.954331089

> <ALOGPS_LOGS>
-5.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.991749145049743

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.555870861857066

> <JCHEM_PKA_STRONGEST_BASIC>
-4.580842587018336

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
116.9125

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-methoxy-6,6,14,14-tetramethyl-7-oxapentacyclo[11.8.0.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-1(21),2,4,8,10,12,15(20),16,18-nonaene-16,17-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 53 57  0  0  0  0  0  0  0  0999 V2000
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   -3.8012   -0.7928   -0.8050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0854    0.3673   -0.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6163    1.6388   -1.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3862   -0.6204   -0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5020    0.8239   -0.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6778    1.4427   -0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9144    0.6849   -0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1138    1.4151   -0.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3307    0.7710    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3423   -0.6096    0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5039   -1.3068    0.3463 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1594   -1.3477    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2702   -2.7106    0.1144 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9156   -0.7271   -0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5981   -1.5224   -0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3522   -2.3449    0.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6747   -2.4671   -1.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    3.8571   -1.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2095    5.0376   -1.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7024    5.1742   -1.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0355    5.7073    0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2393    6.1433   -2.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4330    3.9468   -1.4155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6445   -0.0835   -0.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4896   -0.3084   -1.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6285   -1.7027   -0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6849    1.8027   -1.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3490   -1.9398   -0.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7679    2.5181   -0.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1051    2.5011   -0.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2386    1.3570    0.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2332   -0.6662    0.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2243   -2.8741    0.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4081   -2.9008    0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1312   -3.0908    1.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3133   -1.6945    1.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7374   -3.0172   -1.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4594   -3.2228   -1.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8785   -1.9076   -2.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4810    3.7969   -1.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6288    5.9432   -1.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6998    5.0114    0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5693    6.6807    0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1192    5.8122    0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7887    7.1383   -2.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0450    5.7637   -3.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3272    6.2506   -2.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
  7 11  1  0
 16 17  1  0
 13 20  2  0
  7  8  1  0
 18 16  2  0
  8  3  2  0
 15 14  2  0
  3  4  1  0
  4  5  2  0
  6  7  2  0
  6  5  1  0
 14 13  1  0
 20 18  1  0
 13 12  1  0
 20 21  1  0
 21 10  1  0
 11 12  2  0
  6 24  1  0
  5 29  1  0
 29 26  1  0
 26 25  1  0
 25 24  2  0
 11 10  1  0
 21 22  1  0
 21 23  1  0
 18 19  1  0
  3  2  1  0
 16 15  1  0
  2  1  1  0
 10  9  2  0
 26 27  1  0
  9  8  1  0
 26 28  1  0
 15 37  1  0
 14 36  1  0
 19 39  1  0
 17 38  1  0
 12 35  1  0
  9 34  1  0
  4 33  1  0
 25 47  1  0
 24 46  1  0
 22 40  1  0
 22 41  1  0
 22 42  1  0
 23 43  1  0
 23 44  1  0
 23 45  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
 27 48  1  0
 27 49  1  0
 27 50  1  0
 28 51  1  0
 28 52  1  0
 28 53  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      -5.213  -0.694  -0.941  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.801  -0.793  -0.805  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.085   0.367  -0.902  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.616   1.639  -1.101  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.774   2.762  -1.199  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.374   2.655  -1.116  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.846   1.388  -0.869  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.702   0.263  -0.787  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.915  -0.955  -0.589  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.386  -0.620  -0.522  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.502   0.824  -0.653  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.678   1.443  -0.512  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.914   0.685  -0.278  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.114   1.415  -0.154  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.331   0.771   0.059  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.342  -0.610   0.143  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.504  -1.307   0.346  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.159  -1.348   0.023  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.270  -2.711   0.114  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.916  -0.727  -0.186  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.598  -1.522  -0.316  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.352  -2.345   0.972  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.675  -2.467  -1.537  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.584   3.857  -1.348  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.210   5.038  -1.385  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.702   5.174  -1.223  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.035   5.707   0.175  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.239   6.143  -2.284  0.00  0.00           C+0
HETATM   29  O   UNK     0      -3.433   3.947  -1.416  0.00  0.00           O+0
HETATM   30  H   UNK     0      -5.644  -0.084  -0.141  0.00  0.00           H+0
HETATM   31  H   UNK     0      -5.490  -0.308  -1.927  0.00  0.00           H+0
HETATM   32  H   UNK     0      -5.628  -1.703  -0.850  0.00  0.00           H+0
HETATM   33  H   UNK     0      -4.685   1.803  -1.193  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.349  -1.940  -0.520  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.768   2.518  -0.542  0.00  0.00           H+0
HETATM   36  H   UNK     0       4.105   2.501  -0.224  0.00  0.00           H+0
HETATM   37  H   UNK     0       6.239   1.357   0.150  0.00  0.00           H+0
HETATM   38  H   UNK     0       7.233  -0.666   0.411  0.00  0.00           H+0
HETATM   39  H   UNK     0       5.224  -2.874   0.256  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.408  -2.901   0.928  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.131  -3.091   1.154  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.313  -1.694   1.855  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.737  -3.017  -1.685  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.459  -3.223  -1.437  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.879  -1.908  -2.459  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.481   3.797  -1.511  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.629   5.943  -1.538  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.700   5.011   0.953  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.569   6.681   0.363  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.119   5.812   0.304  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.789   7.138  -2.197  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.045   5.764  -3.294  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.327   6.251  -2.199  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    3    1                                                       
CONECT    3    8    4    2                                                  
CONECT    4    3    5   33                                                  
CONECT    5    4    6   29                                                  
CONECT    6    7    5   24                                                  
CONECT    7   11    8    6                                                  
CONECT    8    7    3    9                                                  
CONECT    9   10    8   34                                                  
CONECT   10   21   11    9                                                  
CONECT   11    7   12   10                                                  
CONECT   12   13   11   35                                                  
CONECT   13   20   14   12                                                  
CONECT   14   15   13   36                                                  
CONECT   15   14   16   37                                                  
CONECT   16   17   18   15                                                  
CONECT   17   16   38                                                       
CONECT   18   16   20   19                                                  
CONECT   19   18   39                                                       
CONECT   20   13   18   21                                                  
CONECT   21   20   10   22   23                                             
CONECT   22   21   40   41   42                                             
CONECT   23   21   43   44   45                                             
CONECT   24    6   25   46                                                  
CONECT   25   26   24   47                                                  
CONECT   26   29   25   27   28                                             
CONECT   27   26   48   49   50                                             
CONECT   28   26   51   52   53                                             
CONECT   29    5   26                                                       
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    4                                                            
CONECT   34    9                                                            
CONECT   35   12                                                            
CONECT   36   14                                                            
CONECT   37   15                                                            
CONECT   38   17                                                            
CONECT   39   19                                                            
CONECT   40   22                                                            
CONECT   41   22                                                            
CONECT   42   22                                                            
CONECT   43   23                                                            
CONECT   44   23                                                            
CONECT   45   23                                                            
CONECT   46   24                                                            
CONECT   47   25                                                            
CONECT   48   27                                                            
CONECT   49   27                                                            
CONECT   50   27                                                            
CONECT   51   28                                                            
CONECT   52   28                                                            
CONECT   53   28                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  114    0
END

RDKit          3D

53 57  0  0  0  0  0  0  0  0999 V2000
   -5.2131   -0.6944   -0.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8012   -0.7928   -0.8050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0854    0.3673   -0.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6163    1.6388   -1.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7742    2.7619   -1.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3741    2.6546   -1.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8456    1.3879   -0.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7020    0.2634   -0.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9147   -0.9553   -0.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3862   -0.6204   -0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5020    0.8239   -0.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6778    1.4427   -0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9144    0.6849   -0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1138    1.4151   -0.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3307    0.7710    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3423   -0.6096    0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5039   -1.3068    0.3463 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1594   -1.3477    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2702   -2.7106    0.1144 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9156   -0.7271   -0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5981   -1.5224   -0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3522   -2.3449    0.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6747   -2.4671   -1.5371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    3.8571   -1.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2095    5.0376   -1.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7024    5.1742   -1.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0355    5.7073    0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2393    6.1433   -2.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4330    3.9468   -1.4155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6445   -0.0835   -0.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4896   -0.3084   -1.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6285   -1.7027   -0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6849    1.8027   -1.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3490   -1.9398   -0.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7679    2.5181   -0.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1051    2.5011   -0.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2386    1.3570    0.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2332   -0.6662    0.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2243   -2.8741    0.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4081   -2.9008    0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1312   -3.0908    1.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3133   -1.6945    1.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7374   -3.0172   -1.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4594   -3.2228   -1.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8785   -1.9076   -2.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4810    3.7969   -1.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6288    5.9432   -1.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6998    5.0114    0.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5693    6.6807    0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1192    5.8122    0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7887    7.1383   -2.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0450    5.7637   -3.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3272    6.2506   -2.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
  7 11  1  0
 16 17  1  0
 13 20  2  0
  7  8  1  0
 18 16  2  0
  8  3  2  0
 15 14  2  0
  3  4  1  0
  4  5  2  0
  6  7  2  0
  6  5  1  0
 14 13  1  0
 20 18  1  0
 13 12  1  0
 20 21  1  0
 21 10  1  0
 11 12  2  0
  6 24  1  0
  5 29  1  0
 29 26  1  0
 26 25  1  0
 25 24  2  0
 11 10  1  0
 21 22  1  0
 21 23  1  0
 18 19  1  0
  3  2  1  0
 16 15  1  0
  2  1  1  0
 10  9  2  0
 26 27  1  0
  9  8  1  0
 26 28  1  0
 15 37  1  0
 14 36  1  0
 19 39  1  0
 17 38  1  0
 12 35  1  0
  9 34  1  0
  4 33  1  0
 25 47  1  0
 24 46  1  0
 22 40  1  0
 22 41  1  0
 22 42  1  0
 23 43  1  0
 23 44  1  0
 23 45  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
 27 48  1  0
 27 49  1  0
 27 50  1  0
 28 51  1  0
 28 52  1  0
 28 53  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₂₄O₄

Average Mass

388.4630 Da

Monoisotopic Mass

388.16746 Da

IUPAC Name

10-methoxy-6,6,14,14-tetramethyl-7-oxapentacyclo[11.8.0.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-1(21),2,4,8,10,12,15(20),16,18-nonaene-16,17-diol

Traditional Name

10-methoxy-6,6,14,14-tetramethyl-7-oxapentacyclo[11.8.0.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-1(21),2,4,8,10,12,15(20),16,18-nonaene-16,17-diol

CAS Registry Number

Not Available

SMILES

[H]OC1=C(O[H])C2=C(C([H])=C1[H])C([H])=C1C3=C4C([H])=C([H])C(OC4=C([H])C(OC([H])([H])[H])=C3C([H])=C1C2(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C25H24O4/c1-24(2)9-8-14-20(29-24)12-19(28-5)16-11-17-15(21(14)16)10-13-6-7-18(26)23(27)22(13)25(17,3)4/h6-12,26-27H,1-5H3

InChI Key

MSVFTKIPPCKPJT-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Artocarpus chama	JEOL database	Wang, Y.-H., et al, Eur. J. Org. Chem. 2006, 3457.

Chemical Taxonomy

Description

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
Naphthalene
Indene
Anisole
Phenol ether
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Ether
Oxacycle
Organooxygen compound
Organic oxygen 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	5.1	ALOGPS
logP	4.95	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	8.56	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	58.92 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	116.91 m³·mol⁻¹	ChemAxon
Polarizability	44.69 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

17239265

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16080292

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wang, Y.-H., et al. (2006). Wang, Y.-H., et al, Eur. J. Org. Chem. 2006, 3457.. Eur. J. Org. Chem..

Showing NP-Card for artochamin K (NP0030198)

MOL for NP0030198 (artochamin K)

3D MOL for NP0030198 (artochamin K)

3D SDF for NP0030198 (artochamin K)

3D-SDF for NP0030198 (artochamin K)

PDB for NP0030198 (artochamin K)

3D PDB for NP0030198 (artochamin K)

SMILES for NP0030198 (artochamin K)

INCHI for NP0030198 (artochamin K)

Structure for NP0030198 (artochamin K)

3D Structure for NP0030198 (artochamin K)