NP-MRD: Showing NP-Card for selaginellin A (NP0037502)

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Record Information

Version

2.0

Created at

2021-06-20 20:24:44 UTC

Updated at

2021-06-30 00:09:44 UTC

NP-MRD ID

NP0037502

Secondary Accession Numbers

None

Natural Product Identification

Common Name

selaginellin A

Provided By

JEOL Database JEOL Logo

Description

4-({4'-Hydroxy-3-[2-(4-hydroxyphenyl)ethynyl]-[1,1'-biphenyl]-2-yl}(4-hydroxyphenyl)methylidene)cyclohexa-2,5-dien-1-one belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain. selaginellin A is found in Selaginella tamariscina. selaginellin A was first documented in 2008 (Cheng, X.-L., et al.). Based on a literature review very few articles have been published on 4-({4'-hydroxy-3-[2-(4-hydroxyphenyl)ethynyl]-[1,1'-biphenyl]-2-yl}(4-hydroxyphenyl)methylidene)cyclohexa-2,5-dien-1-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122243D          

 59 63  0  0  0  0            999 V2000
   -2.5171    5.0848   -1.5148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6071    4.2779   -1.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5326    3.0500   -2.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5508    2.1572   -2.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4942    2.3431   -0.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4673    1.4047   -0.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5507    0.1813   -1.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1961   -1.0722   -1.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2844   -2.2202   -1.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321   -2.1134   -3.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8347   -3.2075   -4.0158 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0906   -0.8814   -3.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0003    0.2646   -2.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4498    1.5618    0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0528    1.2670    1.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7121    0.8619    2.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4267    0.5525    2.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7972    0.2114    2.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7982    0.8698    1.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1407    0.5420    1.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4691   -0.4448    2.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7655   -0.7970    3.0908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4804   -1.1060    3.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1388   -0.7775    3.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9614    1.3847    2.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2686    1.7918    2.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6730    2.0859    1.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7842    1.9793    0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2939    2.3143   -1.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9644    3.5315   -1.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4561    3.8435   -3.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2853    2.9437   -3.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7382    3.2861   -5.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6365    1.7359   -3.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1435    1.4260   -1.9003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4293    3.5851   -0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5438    4.4903   -0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3093    2.9126   -2.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5559    1.2627   -2.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431   -1.1663   -0.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0018   -3.1785   -1.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2860    1.2246   -3.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5379    1.6403    1.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9059    1.0632    1.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3405   -0.2470    2.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7536   -1.8735    4.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3688   -1.2954    3.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9729    1.8835    3.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3201    4.2463   -1.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1922    4.7854   -3.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4108    0.4740   -1.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909    3.7938    0.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5974    5.4044    0.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 12  2  0  0  0  0
 27 26  1  0  0  0  0
 18 24  2  0  0  0  0
 26 25  2  0  0  0  0
 25 15  1  0  0  0  0
  8  9  2  0  0  0  0
 24 23  1  0  0  0  0
 29 30  2  0  0  0  0
 12 13  1  0  0  0  0
 30 31  1  0  0  0  0
 23 21  2  0  0  0  0
 31 32  2  0  0  0  0
 21 20  1  0  0  0  0
 32 34  1  0  0  0  0
 13  7  2  0  0  0  0
 34 35  2  0  0  0  0
 35 29  1  0  0  0  0
 28 29  1  0  0  0  0
 18 17  1  0  0  0  0
 14  6  1  0  0  0  0
  7  8  1  0  0  0  0
  6  5  2  3  0  0  0
  6  7  1  0  0  0  0
  5  4  1  0  0  0  0
 17 16  3  0  0  0  0
  9 10  1  0  0  0  0
 16 15  1  0  0  0  0
 20 19  2  0  0  0  0
 15 14  2  0  0  0  0
  5 36  1  0  0  0  0
  4  3  2  0  0  0  0
  3  2  1  0  0  0  0
  2 37  1  0  0  0  0
 37 36  2  0  0  0  0
  2  1  2  0  0  0  0
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 22 47  1  0  0  0  0
 33 55  1  0  0  0  0
 11 42  1  0  0  0  0
M  END

     RDKit          3D

 59 63  0  0  0  0  0  0  0  0999 V2000
   -2.5171    5.0848   -1.5148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6071    4.2779   -1.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202122243D          

 59 63  0  0  0  0            999 V2000
   -2.5171    5.0848   -1.5148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6071    4.2779   -1.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6730    2.0859    1.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7842    1.9793    0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2939    2.3143   -1.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9644    3.5315   -1.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4561    3.8435   -3.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2853    2.9437   -3.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7382    3.2861   -5.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6365    1.7359   -3.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1435    1.4260   -1.9003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4293    3.5851   -0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5438    4.4903   -0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3093    2.9126   -2.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0018   -3.1785   -1.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5436   -3.9882   -3.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6514    1.1612    3.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9729    1.8835    3.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6996    2.4092    1.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3201    4.2463   -1.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1922    4.7854   -3.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2986    2.5669   -5.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2814    1.0247   -3.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4108    0.4740   -1.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909    3.7938    0.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5974    5.4044    0.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
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 27 26  1  0  0  0  0
 18 24  2  0  0  0  0
 26 25  2  0  0  0  0
 25 15  1  0  0  0  0
  8  9  2  0  0  0  0
 24 23  1  0  0  0  0
 29 30  2  0  0  0  0
 12 13  1  0  0  0  0
 30 31  1  0  0  0  0
 23 21  2  0  0  0  0
 31 32  2  0  0  0  0
 21 20  1  0  0  0  0
 32 34  1  0  0  0  0
 13  7  2  0  0  0  0
 34 35  2  0  0  0  0
 35 29  1  0  0  0  0
 28 29  1  0  0  0  0
 18 17  1  0  0  0  0
 14  6  1  0  0  0  0
  7  8  1  0  0  0  0
  6  5  2  3  0  0  0
  6  7  1  0  0  0  0
  5  4  1  0  0  0  0
 17 16  3  0  0  0  0
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 16 15  1  0  0  0  0
 20 19  2  0  0  0  0
 15 14  2  0  0  0  0
  5 36  1  0  0  0  0
  4  3  2  0  0  0  0
  3  2  1  0  0  0  0
  2 37  1  0  0  0  0
 37 36  2  0  0  0  0
  2  1  2  0  0  0  0
 14 28  1  0  0  0  0
 21 22  1  0  0  0  0
 19 18  1  0  0  0  0
 32 33  1  0  0  0  0
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 10 11  1  0  0  0  0
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 12 43  1  0  0  0  0
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 24 49  1  0  0  0  0
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 27 52  1  0  0  0  0
 26 51  1  0  0  0  0
 25 50  1  0  0  0  0
 30 53  1  0  0  0  0
 31 54  1  0  0  0  0
 34 56  1  0  0  0  0
 35 57  1  0  0  0  0
  4 39  1  0  0  0  0
  3 38  1  0  0  0  0
 37 59  1  0  0  0  0
 36 58  1  0  0  0  0
 22 47  1  0  0  0  0
 33 55  1  0  0  0  0
 11 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0037502

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C#CC2=C(C(C3=C([H])C([H])=C(O[H])C([H])=C3[H])=C3C([H])=C([H])C(=O)C([H])=C3[H])C(=C([H])C([H])=C2[H])C2=C([H])C([H])=C(O[H])C([H])=C2[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H22O4/c34-27-14-5-22(6-15-27)4-7-24-2-1-3-31(23-8-16-28(35)17-9-23)33(24)32(25-10-18-29(36)19-11-25)26-12-20-30(37)21-13-26/h1-3,5-6,8-21,34-36H

> <INCHI_KEY>
FUAPXKIORDIAAB-UHFFFAOYSA-N

> <FORMULA>
C33H22O4

> <MOLECULAR_WEIGHT>
482.535

> <EXACT_MASS>
482.151809188

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
52.4582503376864

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-({4'-hydroxy-3-[2-(4-hydroxyphenyl)ethynyl]-[1,1'-biphenyl]-2-yl}(4-hydroxyphenyl)methylidene)cyclohexa-2,5-dien-1-one

> <ALOGPS_LOGP>
6.21

> <JCHEM_LOGP>
7.317150828

> <ALOGPS_LOGS>
-5.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.319024172811977

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.722045289733318

> <JCHEM_PKA_STRONGEST_BASIC>
-5.0862807160034595

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
152.9968

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.51e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-({4'-hydroxy-3-[2-(4-hydroxyphenyl)ethynyl]-[1,1'-biphenyl]-2-yl}(4-hydroxyphenyl)methylidene)cyclohexa-2,5-dien-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 59 63  0  0  0  0  0  0  0  0999 V2000
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    4.2686    1.7918    2.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6730    2.0859    1.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7842    1.9793    0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9644    3.5315   -1.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4561    3.8435   -3.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2853    2.9437   -3.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7382    3.2861   -5.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5379    1.6403    1.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3405   -0.2470    2.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7536   -1.8735    4.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3688   -1.2954    3.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6514    1.1612    3.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9729    1.8835    3.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6996    2.4092    1.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3201    4.2463   -1.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1922    4.7854   -3.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2986    2.5669   -5.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2814    1.0247   -3.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4108    0.4740   -1.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909    3.7938    0.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5974    5.4044    0.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 12  2  0
 27 26  1  0
 18 24  2  0
 26 25  2  0
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 29 30  2  0
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 13  7  2  0
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 18 17  1  0
 14  6  1  0
  7  8  1  0
  6  5  2  3
  6  7  1  0
  5  4  1  0
 17 16  3  0
  9 10  1  0
 16 15  1  0
 20 19  2  0
 15 14  2  0
  5 36  1  0
  4  3  2  0
  3  2  1  0
  2 37  1  0
 37 36  2  0
  2  1  2  0
 14 28  1  0
 21 22  1  0
 19 18  1  0
 32 33  1  0
 28 27  2  0
 10 11  1  0
  8 40  1  0
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 12 43  1  0
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 27 52  1  0
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  4 39  1  0
  3 38  1  0
 37 59  1  0
 36 58  1  0
 22 47  1  0
 33 55  1  0
 11 42  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  O   UNK     0      -2.517   5.085  -1.515  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.607   4.278  -1.371  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.533   3.050  -2.190  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.551   2.157  -2.003  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.494   2.343  -0.983  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.467   1.405  -0.768  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.551   0.181  -1.622  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.196  -1.072  -1.104  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.284  -2.220  -1.897  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.732  -2.113  -3.209  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.835  -3.208  -4.016  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.091  -0.881  -3.741  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.000   0.265  -2.949  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.450   1.562   0.365  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.053   1.267   1.694  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.712   0.862   2.010  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.427   0.553   2.235  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.797   0.211   2.452  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.798   0.870   1.731  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.141   0.542   1.934  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.469  -0.445   2.859  0.00  0.00           C+0
HETATM   22  O   UNK     0      -5.766  -0.797   3.091  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.480  -1.106   3.580  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.139  -0.778   3.377  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.961   1.385   2.752  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.269   1.792   2.511  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.673   2.086   1.210  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.784   1.979   0.121  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.294   2.314  -1.218  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.964   3.531  -1.835  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.456   3.844  -3.105  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.285   2.944  -3.762  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.738   3.286  -5.001  0.00  0.00           O+0
HETATM   34  C   UNK     0       5.636   1.736  -3.171  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.144   1.426  -1.900  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.429   3.585  -0.194  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.544   4.490  -0.366  0.00  0.00           C+0
HETATM   38  H   UNK     0      -2.309   2.913  -2.932  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.556   1.263  -2.617  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.843  -1.166  -0.081  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.002  -3.179  -1.473  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.544  -3.988  -3.517  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.440  -0.810  -4.767  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.286   1.225  -3.374  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.538   1.640   1.008  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.906   1.063   1.368  0.00  0.00           H+0
HETATM   47  H   UNK     0      -6.340  -0.247   2.534  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.754  -1.874   4.299  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.369  -1.295   3.943  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.651   1.161   3.771  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.973   1.884   3.334  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.700   2.409   1.040  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.320   4.246  -1.329  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.192   4.785  -3.577  0.00  0.00           H+0
HETATM   55  H   UNK     0       6.299   2.567  -5.336  0.00  0.00           H+0
HETATM   56  H   UNK     0       6.281   1.025  -3.677  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.411   0.474  -1.445  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.191   3.794   0.551  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.597   5.404   0.212  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    3   37    1                                                  
CONECT    3    4    2   38                                                  
CONECT    4    5    3   39                                                  
CONECT    5    6    4   36                                                  
CONECT    6   14    5    7                                                  
CONECT    7   13    8    6                                                  
CONECT    8    9    7   40                                                  
CONECT    9    8   10   41                                                  
CONECT   10   12    9   11                                                  
CONECT   11   10   42                                                       
CONECT   12   10   13   43                                                  
CONECT   13   12    7   44                                                  
CONECT   14    6   15   28                                                  
CONECT   15   25   16   14                                                  
CONECT   16   17   15                                                       
CONECT   17   18   16                                                       
CONECT   18   24   17   19                                                  
CONECT   19   20   18   45                                                  
CONECT   20   21   19   46                                                  
CONECT   21   23   20   22                                                  
CONECT   22   21   47                                                       
CONECT   23   24   21   48                                                  
CONECT   24   18   23   49                                                  
CONECT   25   26   15   50                                                  
CONECT   26   27   25   51                                                  
CONECT   27   26   28   52                                                  
CONECT   28   29   14   27                                                  
CONECT   29   30   35   28                                                  
CONECT   30   29   31   53                                                  
CONECT   31   30   32   54                                                  
CONECT   32   31   34   33                                                  
CONECT   33   32   55                                                       
CONECT   34   32   35   56                                                  
CONECT   35   34   29   57                                                  
CONECT   36    5   37   58                                                  
CONECT   37    2   36   59                                                  
CONECT   38    3                                                            
CONECT   39    4                                                            
CONECT   40    8                                                            
CONECT   41    9                                                            
CONECT   42   11                                                            
CONECT   43   12                                                            
CONECT   44   13                                                            
CONECT   45   19                                                            
CONECT   46   20                                                            
CONECT   47   22                                                            
CONECT   48   23                                                            
CONECT   49   24                                                            
CONECT   50   25                                                            
CONECT   51   26                                                            
CONECT   52   27                                                            
CONECT   53   30                                                            
CONECT   54   31                                                            
CONECT   55   33                                                            
CONECT   56   34                                                            
CONECT   57   35                                                            
CONECT   58   36                                                            
CONECT   59   37                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  126    0
END

RDKit          3D

59 63  0  0  0  0  0  0  0  0999 V2000
   -2.5171    5.0848   -1.5148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6071    4.2779   -1.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5326    3.0500   -2.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5508    2.1572   -2.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4942    2.3431   -0.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4673    1.4047   -0.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5507    0.1813   -1.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1961   -1.0722   -1.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2844   -2.2202   -1.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321   -2.1134   -3.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8347   -3.2075   -4.0158 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0906   -0.8814   -3.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0003    0.2646   -2.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4498    1.5618    0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0528    1.2670    1.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7121    0.8619    2.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4267    0.5525    2.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7972    0.2114    2.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7982    0.8698    1.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1407    0.5420    1.9343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4691   -0.4448    2.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7655   -0.7970    3.0908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4804   -1.1060    3.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1388   -0.7775    3.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9614    1.3847    2.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2686    1.7918    2.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6730    2.0859    1.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7842    1.9793    0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2939    2.3143   -1.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9644    3.5315   -1.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4561    3.8435   -3.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2853    2.9437   -3.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7382    3.2861   -5.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6365    1.7359   -3.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1435    1.4260   -1.9003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4293    3.5851   -0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5438    4.4903   -0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3093    2.9126   -2.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5559    1.2627   -2.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431   -1.1663   -0.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0018   -3.1785   -1.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5436   -3.9882   -3.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4403   -0.8103   -4.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2860    1.2246   -3.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5379    1.6403    1.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9059    1.0632    1.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3405   -0.2470    2.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7536   -1.8735    4.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3688   -1.2954    3.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6514    1.1612    3.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9729    1.8835    3.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6996    2.4092    1.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3201    4.2463   -1.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1922    4.7854   -3.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2986    2.5669   -5.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2814    1.0247   -3.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4108    0.4740   -1.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909    3.7938    0.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5974    5.4044    0.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 12  2  0
 27 26  1  0
 18 24  2  0
 26 25  2  0
 25 15  1  0
  8  9  2  0
 24 23  1  0
 29 30  2  0
 12 13  1  0
 30 31  1  0
 23 21  2  0
 31 32  2  0
 21 20  1  0
 32 34  1  0
 13  7  2  0
 34 35  2  0
 35 29  1  0
 28 29  1  0
 18 17  1  0
 14  6  1  0
  7  8  1  0
  6  5  2  3
  6  7  1  0
  5  4  1  0
 17 16  3  0
  9 10  1  0
 16 15  1  0
 20 19  2  0
 15 14  2  0
  5 36  1  0
  4  3  2  0
  3  2  1  0
  2 37  1  0
 37 36  2  0
  2  1  2  0
 14 28  1  0
 21 22  1  0
 19 18  1  0
 32 33  1  0
 28 27  2  0
 10 11  1  0
  8 40  1  0
  9 41  1  0
 12 43  1  0
 13 44  1  0
 20 46  1  0
 19 45  1  0
 24 49  1  0
 23 48  1  0
 27 52  1  0
 26 51  1  0
 25 50  1  0
 30 53  1  0
 31 54  1  0
 34 56  1  0
 35 57  1  0
  4 39  1  0
  3 38  1  0
 37 59  1  0
 36 58  1  0
 22 47  1  0
 33 55  1  0
 11 42  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₂₂O₄

Average Mass

482.5350 Da

Monoisotopic Mass

482.15181 Da

IUPAC Name

4-({4'-hydroxy-3-[2-(4-hydroxyphenyl)ethynyl]-[1,1'-biphenyl]-2-yl}(4-hydroxyphenyl)methylidene)cyclohexa-2,5-dien-1-one

Traditional Name

4-({4'-hydroxy-3-[2-(4-hydroxyphenyl)ethynyl]-[1,1'-biphenyl]-2-yl}(4-hydroxyphenyl)methylidene)cyclohexa-2,5-dien-1-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C#CC2=C(C(C3=C([H])C([H])=C(O[H])C([H])=C3[H])=C3C([H])=C([H])C(=O)C([H])=C3[H])C(=C([H])C([H])=C2[H])C2=C([H])C([H])=C(O[H])C([H])=C2[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C33H22O4/c34-27-14-5-22(6-15-27)4-7-24-2-1-3-31(23-8-16-28(35)17-9-23)33(24)32(25-10-18-29(36)19-11-25)26-12-20-30(37)21-13-26/h1-3,5-6,8-21,34-36H

InChI Key

FUAPXKIORDIAAB-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, NULL, 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
Selaginella tamariscina	JEOL database	Cheng, X.-L., et al, Chem. Pharm. Bull. 56, 982 (2008)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Diarylheptanoids

Sub Class

Linear diarylheptanoids

Direct Parent

Linear diarylheptanoids

Alternative Parents

Substituents

Linear 1,7-diphenylheptane skeleton
Diphenylmethane
Biphenyl
P-quinomethane
Quinomethane
Phenol
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Cyclic ketone
Ketone
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	6.21	ALOGPS
logP	7.32	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	8.72	ChemAxon
pKa (Strongest Basic)	-5.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	153 m³·mol⁻¹	ChemAxon
Polarizability	52.46 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

28285267

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

90767663

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Cheng, X.-L., et al. (2008). Cheng, X.-L., et al, Chem. Pharm. Bull. 56, 982 (2008). Chem. Pharm. Bull..

Showing NP-Card for selaginellin A (NP0037502)

MOL for NP0037502 (selaginellin A)

3D MOL for NP0037502 (selaginellin A)

3D SDF for NP0037502 (selaginellin A)

3D-SDF for NP0037502 (selaginellin A)

PDB for NP0037502 (selaginellin A)

3D PDB for NP0037502 (selaginellin A)

SMILES for NP0037502 (selaginellin A)

INCHI for NP0037502 (selaginellin A)

Structure for NP0037502 (selaginellin A)

3D Structure for NP0037502 (selaginellin A)