NP-MRD: Showing NP-Card for arahypin-10 (NP0042127)

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Record Information

Version

2.0

Created at

2021-06-20 23:52:10 UTC

Updated at

2021-06-30 00:17:02 UTC

NP-MRD ID

NP0042127

Secondary Accession Numbers

None

Natural Product Identification

Common Name

arahypin-10

Provided By

JEOL Database JEOL Logo

Description

Arahypin 10 belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. arahypin-10 was first documented in 2013 (Liu, Z., et al.). Based on a literature review very few articles have been published on Arahypin 10.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101523D          

 40 42  0  0  0  0            999 V2000
   -5.5139   -0.9257   -2.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4349   -0.6655   -1.1809 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9106   -1.1868    0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1820    0.8226   -1.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9856    1.3796   -1.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8760    0.5012   -1.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5918    1.0215   -1.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4830    0.1767   -2.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8058    0.7687   -2.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9566    0.2103   -1.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2788    0.8100   -2.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2440    0.7267   -1.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5149    1.2609   -1.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4126    1.1600   -0.3744 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8532    1.8728   -2.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9012    1.9398   -3.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2658    2.5349   -4.7808 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6225    1.4124   -3.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2489   -1.1980   -2.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0301   -1.7192   -2.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0892   -0.8727   -1.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3008   -1.4751   -1.5546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1757   -0.5990   -3.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4507   -0.4070   -2.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7265   -1.9979   -2.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1132   -2.2634    0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1348   -1.0502    0.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8199   -0.6788    0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0251    1.4594   -0.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8273    2.4487   -1.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248    2.0928   -1.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8024    1.7275   -2.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559   -0.7185   -1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0120    0.2549   -0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2456    1.5751   -0.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8395    2.2915   -2.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5141    2.4984   -5.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8965    1.4559   -4.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0535   -1.8774   -2.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2027   -2.7877   -2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  2  0  0  0  0
 15 13  1  0  0  0  0
  8  9  1  0  0  0  0
 13 12  2  0  0  0  0
 12 11  1  0  0  0  0
 20 21  2  0  0  0  0
 13 14  1  0  0  0  0
  9 10  2  0  0  0  0
 16 17  1  0  0  0  0
 21  6  1  0  0  0  0
  7  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 18  2  0  0  0  0
  8 19  2  0  0  0  0
 18 16  1  0  0  0  0
 21 22  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  2  0  0  0  0
  4  2  1  0  0  0  0
  2 22  1  0  0  0  0
 19 20  1  0  0  0  0
  2  1  1  0  0  0  0
 16 15  2  0  0  0  0
  2  3  1  0  0  0  0
 20 40  1  0  0  0  0
  7 31  1  0  0  0  0
 19 39  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 18 38  1  0  0  0  0
 15 36  1  0  0  0  0
 12 34  1  0  0  0  0
 14 35  1  0  0  0  0
 17 37  1  0  0  0  0
  5 30  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
M  END

     RDKit          3D

 40 42  0  0  0  0  0  0  0  0999 V2000
   -5.5139   -0.9257   -2.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4349   -0.6655   -1.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9106   -1.1868    0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1820    0.8226   -1.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9856    1.3796   -1.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8760    0.5012   -1.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5918    1.0215   -1.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4830    0.1767   -2.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8058    0.7687   -2.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9566    0.2103   -1.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2788    0.8100   -2.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2440    0.7267   -1.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5149    1.2609   -1.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4126    1.1600   -0.3744 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8532    1.8728   -2.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9012    1.9398   -3.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2658    2.5349   -4.7808 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6225    1.4124   -3.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2489   -1.1980   -2.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0301   -1.7192   -2.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0892   -0.8727   -1.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3008   -1.4751   -1.5546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1757   -0.5990   -3.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4507   -0.4070   -2.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7265   -1.9979   -2.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1132   -2.2634    0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1348   -1.0502    0.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8199   -0.6788    0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0251    1.4594   -0.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8273    2.4487   -1.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248    2.0928   -1.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8024    1.7275   -2.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559   -0.7185   -1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0120    0.2549   -0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2456    1.5751   -0.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8395    2.2915   -2.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5141    2.4984   -5.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8965    1.4559   -4.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0535   -1.8774   -2.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2027   -2.7877   -2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  2  0
 15 13  1  0
  8  9  1  0
 13 12  2  0
 12 11  1  0
 20 21  2  0
 13 14  1  0
  9 10  2  0
 16 17  1  0
 21  6  1  0
  7  8  1  0
 10 11  1  0
 11 18  2  0
  8 19  2  0
 18 16  1  0
 21 22  1  0
  6  5  1  0
  5  4  2  0
  4  2  1  0
  2 22  1  0
 19 20  1  0
  2  1  1  0
 16 15  2  0
  2  3  1  0
 20 40  1  0
  7 31  1  0
 19 39  1  0
  9 32  1  0
 10 33  1  0
 18 38  1  0
 15 36  1  0
 12 34  1  0
 14 35  1  0
 17 37  1  0
  5 30  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
M  END


  Mrv1652306212101523D          

 40 42  0  0  0  0            999 V2000
   -5.5139   -0.9257   -2.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4349   -0.6655   -1.1809 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9106   -1.1868    0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1820    0.8226   -1.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9856    1.3796   -1.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8760    0.5012   -1.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5918    1.0215   -1.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4830    0.1767   -2.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8058    0.7687   -2.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9566    0.2103   -1.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2788    0.8100   -2.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2440    0.7267   -1.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5149    1.2609   -1.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4126    1.1600   -0.3744 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8532    1.8728   -2.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9012    1.9398   -3.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2658    2.5349   -4.7808 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6225    1.4124   -3.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2489   -1.1980   -2.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0301   -1.7192   -2.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0892   -0.8727   -1.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3008   -1.4751   -1.5546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1757   -0.5990   -3.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4507   -0.4070   -2.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7265   -1.9979   -2.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1132   -2.2634    0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1348   -1.0502    0.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8199   -0.6788    0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0251    1.4594   -0.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8273    2.4487   -1.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248    2.0928   -1.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8024    1.7275   -2.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559   -0.7185   -1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0120    0.2549   -0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2456    1.5751   -0.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8395    2.2915   -2.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5141    2.4984   -5.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8965    1.4559   -4.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0535   -1.8774   -2.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2027   -2.7877   -2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  2  0  0  0  0
 15 13  1  0  0  0  0
  8  9  1  0  0  0  0
 13 12  2  0  0  0  0
 12 11  1  0  0  0  0
 20 21  2  0  0  0  0
 13 14  1  0  0  0  0
  9 10  2  0  0  0  0
 16 17  1  0  0  0  0
 21  6  1  0  0  0  0
  7  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 18  2  0  0  0  0
  8 19  2  0  0  0  0
 18 16  1  0  0  0  0
 21 22  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  2  0  0  0  0
  4  2  1  0  0  0  0
  2 22  1  0  0  0  0
 19 20  1  0  0  0  0
  2  1  1  0  0  0  0
 16 15  2  0  0  0  0
  2  3  1  0  0  0  0
 20 40  1  0  0  0  0
  7 31  1  0  0  0  0
 19 39  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 18 38  1  0  0  0  0
 15 36  1  0  0  0  0
 12 34  1  0  0  0  0
 14 35  1  0  0  0  0
 17 37  1  0  0  0  0
  5 30  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
M  END
> <DATABASE_ID>
NP0042127

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(\C([H])=C(/[H])C2=C([H])C([H])=C3OC(C([H])=C([H])C3=C2[H])(C([H])([H])[H])C([H])([H])[H])=C([H])C(O[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H18O3/c1-19(2)8-7-15-9-13(5-6-18(15)22-19)3-4-14-10-16(20)12-17(21)11-14/h3-12,20-21H,1-2H3/b4-3+

> <INCHI_KEY>
ZYKSDGJFWKTRNV-ONEGZZNKSA-N

> <FORMULA>
C19H18O3

> <MOLECULAR_WEIGHT>
294.35

> <EXACT_MASS>
294.12559444

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
33.697574535529384

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(E)-2-(2,2-dimethyl-2H-chromen-6-yl)ethenyl]benzene-1,3-diol

> <ALOGPS_LOGP>
4.39

> <JCHEM_LOGP>
4.60657961

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.108013421496244

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.657348141847125

> <JCHEM_PKA_STRONGEST_BASIC>
-4.9022513667395105

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
89.86800000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.43e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(E)-2-(2,2-dimethylchromen-6-yl)ethenyl]benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 40 42  0  0  0  0  0  0  0  0999 V2000
   -5.5139   -0.9257   -2.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4349   -0.6655   -1.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9106   -1.1868    0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1820    0.8226   -1.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9856    1.3796   -1.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8760    0.5012   -1.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5918    1.0215   -1.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4830    0.1767   -2.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8058    0.7687   -2.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9566    0.2103   -1.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2788    0.8100   -2.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2440    0.7267   -1.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5149    1.2609   -1.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4126    1.1600   -0.3744 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8532    1.8728   -2.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9012    1.9398   -3.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2658    2.5349   -4.7808 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6225    1.4124   -3.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2489   -1.1980   -2.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0301   -1.7192   -2.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0892   -0.8727   -1.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3008   -1.4751   -1.5546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1757   -0.5990   -3.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4507   -0.4070   -2.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7265   -1.9979   -2.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1132   -2.2634    0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1348   -1.0502    0.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8199   -0.6788    0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0251    1.4594   -0.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8273    2.4487   -1.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248    2.0928   -1.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8024    1.7275   -2.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559   -0.7185   -1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0120    0.2549   -0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2456    1.5751   -0.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8395    2.2915   -2.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5141    2.4984   -5.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8965    1.4559   -4.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0535   -1.8774   -2.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2027   -2.7877   -2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  2  0
 15 13  1  0
  8  9  1  0
 13 12  2  0
 12 11  1  0
 20 21  2  0
 13 14  1  0
  9 10  2  0
 16 17  1  0
 21  6  1  0
  7  8  1  0
 10 11  1  0
 11 18  2  0
  8 19  2  0
 18 16  1  0
 21 22  1  0
  6  5  1  0
  5  4  2  0
  4  2  1  0
  2 22  1  0
 19 20  1  0
  2  1  1  0
 16 15  2  0
  2  3  1  0
 20 40  1  0
  7 31  1  0
 19 39  1  0
  9 32  1  0
 10 33  1  0
 18 38  1  0
 15 36  1  0
 12 34  1  0
 14 35  1  0
 17 37  1  0
  5 30  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
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.514  -0.926  -2.239  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.435  -0.666  -1.181  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.911  -1.187   0.180  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.182   0.823  -1.085  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.986   1.380  -1.291  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.876   0.501  -1.623  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.592   1.022  -1.835  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.483   0.177  -2.147  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.806   0.769  -2.391  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.957   0.210  -1.982  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.279   0.810  -2.211  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.244   0.727  -1.199  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.515   1.261  -1.397  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.413   1.160  -0.374  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.853   1.873  -2.598  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.901   1.940  -3.608  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.266   2.535  -4.781  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.622   1.412  -3.430  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.249  -1.198  -2.272  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.030  -1.719  -2.063  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.089  -0.873  -1.736  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.301  -1.475  -1.555  0.00  0.00           O+0
HETATM   23  H   UNK     0      -5.176  -0.599  -3.230  0.00  0.00           H+0
HETATM   24  H   UNK     0      -6.451  -0.407  -2.007  0.00  0.00           H+0
HETATM   25  H   UNK     0      -5.726  -1.998  -2.325  0.00  0.00           H+0
HETATM   26  H   UNK     0      -5.113  -2.263   0.137  0.00  0.00           H+0
HETATM   27  H   UNK     0      -4.135  -1.050   0.944  0.00  0.00           H+0
HETATM   28  H   UNK     0      -5.820  -0.679   0.520  0.00  0.00           H+0
HETATM   29  H   UNK     0      -5.025   1.459  -0.830  0.00  0.00           H+0
HETATM   30  H   UNK     0      -2.827   2.449  -1.214  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.425   2.093  -1.746  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.802   1.728  -2.904  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.956  -0.719  -1.416  0.00  0.00           H+0
HETATM   34  H   UNK     0       5.012   0.255  -0.247  0.00  0.00           H+0
HETATM   35  H   UNK     0       8.246   1.575  -0.654  0.00  0.00           H+0
HETATM   36  H   UNK     0       7.840   2.292  -2.765  0.00  0.00           H+0
HETATM   37  H   UNK     0       5.514   2.498  -5.395  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.897   1.456  -4.236  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.054  -1.877  -2.542  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.203  -2.788  -2.159  0.00  0.00           H+0
CONECT    1    2   23   24   25                                             
CONECT    2    4   22    1    3                                             
CONECT    3    2   26   27   28                                             
CONECT    4    5    2   29                                                  
CONECT    5    6    4   30                                                  
CONECT    6    7   21    5                                                  
CONECT    7    6    8   31                                                  
CONECT    8    9    7   19                                                  
CONECT    9    8   10   32                                                  
CONECT   10    9   11   33                                                  
CONECT   11   12   10   18                                                  
CONECT   12   13   11   34                                                  
CONECT   13   15   12   14                                                  
CONECT   14   13   35                                                       
CONECT   15   13   16   36                                                  
CONECT   16   17   18   15                                                  
CONECT   17   16   37                                                       
CONECT   18   11   16   38                                                  
CONECT   19    8   20   39                                                  
CONECT   20   21   19   40                                                  
CONECT   21   20    6   22                                                  
CONECT   22   21    2                                                       
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    7                                                            
CONECT   32    9                                                            
CONECT   33   10                                                            
CONECT   34   12                                                            
CONECT   35   14                                                            
CONECT   36   15                                                            
CONECT   37   17                                                            
CONECT   38   18                                                            
CONECT   39   19                                                            
CONECT   40   20                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   84    0
END

RDKit          3D

40 42  0  0  0  0  0  0  0  0999 V2000
   -5.5139   -0.9257   -2.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4349   -0.6655   -1.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9106   -1.1868    0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1820    0.8226   -1.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9856    1.3796   -1.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8760    0.5012   -1.6233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5918    1.0215   -1.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4830    0.1767   -2.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8058    0.7687   -2.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9566    0.2103   -1.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2788    0.8100   -2.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2440    0.7267   -1.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5149    1.2609   -1.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4126    1.1600   -0.3744 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8532    1.8728   -2.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9012    1.9398   -3.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2658    2.5349   -4.7808 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6225    1.4124   -3.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2489   -1.1980   -2.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0301   -1.7192   -2.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0892   -0.8727   -1.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3008   -1.4751   -1.5546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1757   -0.5990   -3.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4507   -0.4070   -2.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7265   -1.9979   -2.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1132   -2.2634    0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1348   -1.0502    0.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8199   -0.6788    0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0251    1.4594   -0.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8273    2.4487   -1.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248    2.0928   -1.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8024    1.7275   -2.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559   -0.7185   -1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0120    0.2549   -0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2456    1.5751   -0.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8395    2.2915   -2.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5141    2.4984   -5.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8965    1.4559   -4.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0535   -1.8774   -2.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2027   -2.7877   -2.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  2  0
 15 13  1  0
  8  9  1  0
 13 12  2  0
 12 11  1  0
 20 21  2  0
 13 14  1  0
  9 10  2  0
 16 17  1  0
 21  6  1  0
  7  8  1  0
 10 11  1  0
 11 18  2  0
  8 19  2  0
 18 16  1  0
 21 22  1  0
  6  5  1  0
  5  4  2  0
  4  2  1  0
  2 22  1  0
 19 20  1  0
  2  1  1  0
 16 15  2  0
  2  3  1  0
 20 40  1  0
  7 31  1  0
 19 39  1  0
  9 32  1  0
 10 33  1  0
 18 38  1  0
 15 36  1  0
 12 34  1  0
 14 35  1  0
 17 37  1  0
  5 30  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
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₁₉H₁₈O₃

Average Mass

294.3500 Da

Monoisotopic Mass

294.12559 Da

IUPAC Name

5-[(E)-2-(2,2-dimethyl-2H-chromen-6-yl)ethenyl]benzene-1,3-diol

Traditional Name

5-[(E)-2-(2,2-dimethylchromen-6-yl)ethenyl]benzene-1,3-diol

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(\C([H])=C(/[H])C2=C([H])C([H])=C3OC(C([H])=C([H])C3=C2[H])(C([H])([H])[H])C([H])([H])[H])=C([H])C(O[H])=C1[H]

InChI Identifier

InChI=1S/C19H18O3/c1-19(2)8-7-15-9-13(5-6-18(15)22-19)3-4-14-10-16(20)12-17(21)11-14/h3-12,20-21H,1-2H3/b4-3+

InChI Key

ZYKSDGJFWKTRNV-ONEGZZNKSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Not Available

Direct Parent

Stilbenes

Alternative Parents

Substituents

Stilbene
2,2-dimethyl-1-benzopyran
Benzopyran
1-benzopyran
Styrene
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Oxacycle
Ether
Organoheterocyclic compound
Organic oxygen compound
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	4.39	ALOGPS
logP	4.61	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	8.66	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.69 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	89.87 m³·mol⁻¹	ChemAxon
Polarizability	33.7 Å³	ChemAxon
Number of Rings	3	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102203066

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Liu, Z., et al. (2013). Liu, Z., et al, Phytochem. Lett. 6, 123 (2013) . Phytochem..

Showing NP-Card for arahypin-10 (NP0042127)

MOL for NP0042127 (arahypin-10)

3D MOL for NP0042127 (arahypin-10)

3D SDF for NP0042127 (arahypin-10)

3D-SDF for NP0042127 (arahypin-10)

PDB for NP0042127 (arahypin-10)

3D PDB for NP0042127 (arahypin-10)

SMILES for NP0042127 (arahypin-10)

INCHI for NP0042127 (arahypin-10)

Structure for NP0042127 (arahypin-10)

3D Structure for NP0042127 (arahypin-10)