NP-MRD: Showing NP-Card for (2z)-3-{7-hydroxy-5-methoxy-2,2-dimethyl-6-[(2e)-2-methylbut-2-enoyl]chromen-8-yl}-3-phenylprop-2-enoic acid (NP0268655)

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Record Information

Version

2.0

Created at

2022-09-08 13:51:01 UTC

Updated at

2022-09-08 13:51:01 UTC

NP-MRD ID

NP0268655

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2z)-3-{7-hydroxy-5-methoxy-2,2-dimethyl-6-[(2e)-2-methylbut-2-enoyl]chromen-8-yl}-3-phenylprop-2-enoic acid

Description

Callophyllolide 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. (2z)-3-{7-hydroxy-5-methoxy-2,2-dimethyl-6-[(2e)-2-methylbut-2-enoyl]chromen-8-yl}-3-phenylprop-2-enoic acid is found in Calophyllum inophyllum. Based on a literature review very few articles have been published on Callophyllolide.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082215512D          

 32 34  0  0  0  0            999 V2000
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9139   -1.8076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559   -1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256   -2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 10 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
  7 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 22 32  1  0  0  0  0
M  END

     RDKit          3D

 58 60  0  0  0  0  0  0  0  0999 V2000
    6.4569    0.0840    0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9407    0.2307    0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2087   -0.8204    0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0914   -2.0799   -0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8272   -1.0444    0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5876   -2.3660    0.0395 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6039   -0.3201    0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3954   -1.0666    0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5417   -2.4521    0.3684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8584   -0.5040    0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0144   -1.3869    0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6971   -1.3475    1.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4016   -0.4972    2.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4486    0.2952    2.9063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2634   -0.5297    3.9123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3984   -2.2895   -0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6770   -2.2161   -1.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9420   -3.0119   -2.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9814   -3.9059   -2.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7266   -4.0173   -1.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4220   -3.1885   -0.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9519    0.8595    0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1580    1.6599    0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4175    1.0453    0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4639    1.9280    0.1087 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7783    2.3221   -1.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0492    3.1103    0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1688    3.6381    0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4076    2.8627    0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1892    3.2012    1.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3016    3.1551   -0.8382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2132    1.4708    0.3898 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8874    0.9634    0.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329    0.0590   -0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7839   -0.8292    0.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5549    1.1862    0.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5062   -2.4069    0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4497   -2.8624   -0.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8930   -1.7945   -0.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2234   -3.0820    0.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5876   -2.0106    1.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1270   -0.0312    3.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8650   -1.4826   -1.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3505   -2.9154   -3.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2072   -4.5360   -3.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5362   -4.7247   -1.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0078   -3.2824    0.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4142    3.2141   -1.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8228    2.5232   -1.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2735    1.4746   -1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9386    3.7119    0.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2119    4.7154    0.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7716    4.1301    1.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4850    3.2684    2.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9050    2.3705    1.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7994    2.6390   -1.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3803    4.2374   -0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2565    2.6458   -0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 25  1  0
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 29 32  1  0
 32 22  1  0
 22 10  2  0
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 19 20  1  0
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  8  7  2  0
  7  5  1  0
  5  6  2  0
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  3  4  1  0
  3  2  2  0
  2  1  1  0
  7 24  1  0
 22 23  1  0
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 26 48  1  0
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 12 41  1  0
 15 42  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 21 47  1  0
  9 40  1  0
  4 37  1  0
  4 38  1  0
  4 39  1  0
  2 36  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
M  END


  Mrv1652309082215512D          

 32 34  0  0  0  0            999 V2000
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9139   -1.8076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559   -1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256   -2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 10 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
  7 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 27 28  2  0  0  0  0
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 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 22 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0268655

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C2C=CC(C)(C)OC2=C(\C(=C/C(O)=O)C2=CC=CC=C2)C(O)=C1C(=O)C(\C)=C\C

> <INCHI_IDENTIFIER>
InChI=1S/C26H26O6/c1-6-15(2)22(29)21-23(30)20(18(14-19(27)28)16-10-8-7-9-11-16)25-17(24(21)31-5)12-13-26(3,4)32-25/h6-14,30H,1-5H3,(H,27,28)/b15-6+,18-14-

> <INCHI_KEY>
ITDQXOISWWDOGP-GEWDTKJVSA-N

> <FORMULA>
C26H26O6

> <MOLECULAR_WEIGHT>
434.488

> <EXACT_MASS>
434.172938557

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
46.210781876762596

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-3-{7-hydroxy-5-methoxy-2,2-dimethyl-6-[(2E)-2-methylbut-2-enoyl]-2H-chromen-8-yl}-3-phenylprop-2-enoic acid

> <JCHEM_LOGP>
5.7547976620000005

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.151596625052362

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.583306458531637

> <JCHEM_PKA_STRONGEST_BASIC>
-4.631102721675319

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
134.5312

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-3-{7-hydroxy-5-methoxy-2,2-dimethyl-6-[(2E)-2-methylbut-2-enoyl]chromen-8-yl}-3-phenylprop-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.573  -3.374   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.518  -2.043   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.528  -3.757   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   24                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   22                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   11   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   10   23   32                                                  
CONECT   23   22   24   27                                                  
CONECT   24   23    7   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   23   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29   22                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₂₆O₆

Average Mass

434.4880 Da

Monoisotopic Mass

434.17294 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=C2C=CC(C)(C)OC2=C(\C(=C/C(O)=O)C2=CC=CC=C2)C(O)=C1C(=O)C(\C)=C\C

InChI Identifier

InChI=1S/C26H26O6/c1-6-15(2)22(29)21-23(30)20(18(14-19(27)28)16-10-8-7-9-11-16)25-17(24(21)31-5)12-13-26(3,4)32-25/h6-14,30H,1-5H3,(H,27,28)/b15-6+,18-14-

InChI Key

ITDQXOISWWDOGP-GEWDTKJVSA-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
Calophyllum inophyllum	LOTUS Database	35616633

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
Cinnamic acid
Cinnamic acid or derivatives
Anisole
Aryl ketone
Styrene
Alkyl aryl ether
Monocyclic benzene moiety
Alpha-branched alpha,beta-unsaturated-ketone
Benzenoid
Acryloyl-group
Vinylogous acid
Alpha,beta-unsaturated ketone
Enone
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Ether
Organic oxygen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aldehyde
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

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

4976038

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6473846

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2z)-3-{7-hydroxy-5-methoxy-2,2-dimethyl-6-[(2e)-2-methylbut-2-enoyl]chromen-8-yl}-3-phenylprop-2-enoic acid (NP0268655)

MOL for NP0268655 ((2z)-3-{7-hydroxy-5-methoxy-2,2-dimethyl-6-[(2e)-2-methylbut-2-enoyl]chromen-8-yl}-3-phenylprop-2-enoic acid)

3D MOL for NP0268655 ((2z)-3-{7-hydroxy-5-methoxy-2,2-dimethyl-6-[(2e)-2-methylbut-2-enoyl]chromen-8-yl}-3-phenylprop-2-enoic acid)

3D SDF for NP0268655 ((2z)-3-{7-hydroxy-5-methoxy-2,2-dimethyl-6-[(2e)-2-methylbut-2-enoyl]chromen-8-yl}-3-phenylprop-2-enoic acid)

3D-SDF for NP0268655 ((2z)-3-{7-hydroxy-5-methoxy-2,2-dimethyl-6-[(2e)-2-methylbut-2-enoyl]chromen-8-yl}-3-phenylprop-2-enoic acid)

PDB for NP0268655 ((2z)-3-{7-hydroxy-5-methoxy-2,2-dimethyl-6-[(2e)-2-methylbut-2-enoyl]chromen-8-yl}-3-phenylprop-2-enoic acid)

3D PDB for NP0268655 ((2z)-3-{7-hydroxy-5-methoxy-2,2-dimethyl-6-[(2e)-2-methylbut-2-enoyl]chromen-8-yl}-3-phenylprop-2-enoic acid)

SMILES for NP0268655 ((2z)-3-{7-hydroxy-5-methoxy-2,2-dimethyl-6-[(2e)-2-methylbut-2-enoyl]chromen-8-yl}-3-phenylprop-2-enoic acid)

INCHI for NP0268655 ((2z)-3-{7-hydroxy-5-methoxy-2,2-dimethyl-6-[(2e)-2-methylbut-2-enoyl]chromen-8-yl}-3-phenylprop-2-enoic acid)

Structure for NP0268655 ((2z)-3-{7-hydroxy-5-methoxy-2,2-dimethyl-6-[(2e)-2-methylbut-2-enoyl]chromen-8-yl}-3-phenylprop-2-enoic acid)

3D Structure for NP0268655 ((2z)-3-{7-hydroxy-5-methoxy-2,2-dimethyl-6-[(2e)-2-methylbut-2-enoyl]chromen-8-yl}-3-phenylprop-2-enoic acid)