NP-MRD: Showing NP-Card for streblusol E (NP0041725)

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Record Information

Version

2.0

Created at

2021-06-20 23:34:21 UTC

Updated at

2021-06-30 00:16:24 UTC

NP-MRD ID

NP0041725

Secondary Accession Numbers

None

Natural Product Identification

Common Name

streblusol E

Provided By

JEOL Database JEOL Logo

Description

5'-Allylbiphenyl-3,4,2'-triol belongs to the class of organic compounds known as biphenols. These are organic compounds containing two phenol groups linked together by a C-C bond. streblusol E is found in Streblus asper. streblusol E was first documented in 2012 (Li, J., et al.). Based on a literature review very few articles have been published on 5'-Allylbiphenyl-3,4,2'-triol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101343D          

 32 33  0  0  0  0            999 V2000
   -5.4692    2.1151    1.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3844    2.5552    1.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1842    3.1668    1.7748 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9194    2.3888    1.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0248    2.8073    0.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1339    2.0752    0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4037    0.9175    0.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5557    0.2559    0.6444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4723    0.4648    1.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2202   -0.7499    2.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7712   -0.7627    3.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0233   -1.9173    4.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2812   -3.0597    4.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5279   -4.1892    4.9795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7060   -3.0652    3.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3996   -4.2273    3.0754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9631   -1.9199    2.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6358    1.2170    2.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3058    1.6861    1.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5493    2.1712    2.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3546    2.4800    0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0711    4.1979    1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3266    3.2421    2.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2236    3.7052   -0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8262    2.4029   -0.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6137   -0.5569    1.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502    0.1366    3.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7878   -1.9227    5.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1073   -4.8475    4.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0528   -4.0756    2.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7297   -1.9193    1.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3338    0.8880    2.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
 18  4  2  0  0  0  0
 12 13  2  0  0  0  0
  7  9  2  0  0  0  0
 13 15  1  0  0  0  0
  4  5  1  0  0  0  0
 15 17  2  0  0  0  0
 17 10  1  0  0  0  0
  9 10  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  6  7  1  0  0  0  0
  4  3  1  0  0  0  0
  9 18  1  0  0  0  0
  3  2  1  0  0  0  0
 10 11  2  0  0  0  0
  2  1  2  3  0  0  0
 13 14  1  0  0  0  0
 11 12  1  0  0  0  0
 15 16  1  0  0  0  0
  6 25  1  0  0  0  0
 18 32  1  0  0  0  0
  5 24  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 17 31  1  0  0  0  0
  8 26  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  2 21  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
 14 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END

     RDKit          3D

 32 33  0  0  0  0  0  0  0  0999 V2000
   -5.4692    2.1151    1.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3844    2.5552    1.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1842    3.1668    1.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9194    2.3888    1.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0248    2.8073    0.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1339    2.0752    0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4037    0.9175    0.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5557    0.2559    0.6444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4723    0.4648    1.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2202   -0.7499    2.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7712   -0.7627    3.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0233   -1.9173    4.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2812   -3.0597    4.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5279   -4.1892    4.9795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7060   -3.0652    3.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3996   -4.2273    3.0754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9631   -1.9199    2.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6358    1.2170    2.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3058    1.6861    1.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5493    2.1712    2.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3546    2.4800    0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0711    4.1979    1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3266    3.2421    2.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2236    3.7052   -0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8262    2.4029   -0.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6137   -0.5569    1.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502    0.1366    3.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7878   -1.9227    5.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1073   -4.8475    4.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0528   -4.0756    2.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7297   -1.9193    1.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3338    0.8880    2.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
 18  4  2  0
 12 13  2  0
  7  9  2  0
 13 15  1  0
  4  5  1  0
 15 17  2  0
 17 10  1  0
  9 10  1  0
  5  6  2  0
  7  8  1  0
  6  7  1  0
  4  3  1  0
  9 18  1  0
  3  2  1  0
 10 11  2  0
  2  1  2  3
 13 14  1  0
 11 12  1  0
 15 16  1  0
  6 25  1  0
 18 32  1  0
  5 24  1  0
 11 27  1  0
 12 28  1  0
 17 31  1  0
  8 26  1  0
  3 22  1  0
  3 23  1  0
  2 21  1  0
  1 19  1  0
  1 20  1  0
 14 29  1  0
 16 30  1  0
M  END


  Mrv1652306212101343D          

 32 33  0  0  0  0            999 V2000
   -5.4692    2.1151    1.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3844    2.5552    1.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1842    3.1668    1.7748 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9194    2.3888    1.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0248    2.8073    0.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1339    2.0752    0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4037    0.9175    0.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5557    0.2559    0.6444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4723    0.4648    1.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2202   -0.7499    2.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7712   -0.7627    3.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0233   -1.9173    4.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2812   -3.0597    4.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5279   -4.1892    4.9795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7060   -3.0652    3.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3996   -4.2273    3.0754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9631   -1.9199    2.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6358    1.2170    2.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3058    1.6861    1.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5493    2.1712    2.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3546    2.4800    0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0711    4.1979    1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3266    3.2421    2.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2236    3.7052   -0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8262    2.4029   -0.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6137   -0.5569    1.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502    0.1366    3.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7878   -1.9227    5.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1073   -4.8475    4.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0528   -4.0756    2.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7297   -1.9193    1.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3338    0.8880    2.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
 18  4  2  0  0  0  0
 12 13  2  0  0  0  0
  7  9  2  0  0  0  0
 13 15  1  0  0  0  0
  4  5  1  0  0  0  0
 15 17  2  0  0  0  0
 17 10  1  0  0  0  0
  9 10  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  6  7  1  0  0  0  0
  4  3  1  0  0  0  0
  9 18  1  0  0  0  0
  3  2  1  0  0  0  0
 10 11  2  0  0  0  0
  2  1  2  3  0  0  0
 13 14  1  0  0  0  0
 11 12  1  0  0  0  0
 15 16  1  0  0  0  0
  6 25  1  0  0  0  0
 18 32  1  0  0  0  0
  5 24  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 17 31  1  0  0  0  0
  8 26  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  2 21  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
 14 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041725

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1O[H])C1=C(O[H])C([H])=C([H])C(=C1[H])C([H])([H])C([H])=C([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O3/c1-2-3-10-4-6-13(16)12(8-10)11-5-7-14(17)15(18)9-11/h2,4-9,16-18H,1,3H2

> <INCHI_KEY>
SUIYAGVKFSSBMW-UHFFFAOYSA-N

> <FORMULA>
C15H14O3

> <MOLECULAR_WEIGHT>
242.274

> <EXACT_MASS>
242.094294311

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
26.229156903061245

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(prop-2-en-1-yl)-[1,1'-biphenyl]-2,3',4'-triol

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
3.8083459459999993

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.513560755785928

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.839485636662882

> <JCHEM_PKA_STRONGEST_BASIC>
-6.0636985822635525

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
71.42420000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(prop-2-en-1-yl)-[1,1'-biphenyl]-2,3',4'-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 32 33  0  0  0  0  0  0  0  0999 V2000
   -5.4692    2.1151    1.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3844    2.5552    1.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1842    3.1668    1.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9194    2.3888    1.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0248    2.8073    0.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1339    2.0752    0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4037    0.9175    0.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5557    0.2559    0.6444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4723    0.4648    1.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2202   -0.7499    2.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7712   -0.7627    3.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0233   -1.9173    4.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2812   -3.0597    4.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5279   -4.1892    4.9795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7060   -3.0652    3.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3996   -4.2273    3.0754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9631   -1.9199    2.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6358    1.2170    2.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3058    1.6861    1.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5493    2.1712    2.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3546    2.4800    0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0711    4.1979    1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3266    3.2421    2.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2236    3.7052   -0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8262    2.4029   -0.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6137   -0.5569    1.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502    0.1366    3.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7878   -1.9227    5.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1073   -4.8475    4.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0528   -4.0756    2.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7297   -1.9193    1.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3338    0.8880    2.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
 18  4  2  0
 12 13  2  0
  7  9  2  0
 13 15  1  0
  4  5  1  0
 15 17  2  0
 17 10  1  0
  9 10  1  0
  5  6  2  0
  7  8  1  0
  6  7  1  0
  4  3  1  0
  9 18  1  0
  3  2  1  0
 10 11  2  0
  2  1  2  3
 13 14  1  0
 11 12  1  0
 15 16  1  0
  6 25  1  0
 18 32  1  0
  5 24  1  0
 11 27  1  0
 12 28  1  0
 17 31  1  0
  8 26  1  0
  3 22  1  0
  3 23  1  0
  2 21  1  0
  1 19  1  0
  1 20  1  0
 14 29  1  0
 16 30  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      -5.469   2.115   1.760  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.384   2.555   1.109  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.184   3.167   1.775  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.919   2.389   1.499  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.025   2.807   0.507  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.134   2.075   0.251  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.404   0.918   0.978  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.556   0.256   0.644  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.472   0.465   1.978  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.220  -0.750   2.764  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.771  -0.763   3.763  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.023  -1.917   4.508  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.281  -3.060   4.254  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.528  -4.189   4.979  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.706  -3.065   3.273  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.400  -4.227   3.075  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.963  -1.920   2.526  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.636   1.217   2.221  0.00  0.00           C+0
HETATM   19  H   UNK     0      -6.306   1.686   1.216  0.00  0.00           H+0
HETATM   20  H   UNK     0      -5.549   2.171   2.841  0.00  0.00           H+0
HETATM   21  H   UNK     0      -4.355   2.480   0.023  0.00  0.00           H+0
HETATM   22  H   UNK     0      -3.071   4.198   1.417  0.00  0.00           H+0
HETATM   23  H   UNK     0      -3.327   3.242   2.861  0.00  0.00           H+0
HETATM   24  H   UNK     0      -1.224   3.705  -0.074  0.00  0.00           H+0
HETATM   25  H   UNK     0       0.826   2.403  -0.520  0.00  0.00           H+0
HETATM   26  H   UNK     0       1.614  -0.557   1.175  0.00  0.00           H+0
HETATM   27  H   UNK     0       1.350   0.137   3.969  0.00  0.00           H+0
HETATM   28  H   UNK     0       1.788  -1.923   5.279  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.107  -4.848   4.633  0.00  0.00           H+0
HETATM   30  H   UNK     0      -2.053  -4.076   2.370  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.730  -1.919   1.756  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.334   0.888   2.991  0.00  0.00           H+0
CONECT    1    2   19   20                                                  
CONECT    2    3    1   21                                                  
CONECT    3    4    2   22   23                                             
CONECT    4   18    5    3                                                  
CONECT    5    4    6   24                                                  
CONECT    6    5    7   25                                                  
CONECT    7    9    8    6                                                  
CONECT    8    7   26                                                       
CONECT    9    7   10   18                                                  
CONECT   10   17    9   11                                                  
CONECT   11   10   12   27                                                  
CONECT   12   13   11   28                                                  
CONECT   13   12   15   14                                                  
CONECT   14   13   29                                                       
CONECT   15   13   17   16                                                  
CONECT   16   15   30                                                       
CONECT   17   15   10   31                                                  
CONECT   18    4    9   32                                                  
CONECT   19    1                                                            
CONECT   20    1                                                            
CONECT   21    2                                                            
CONECT   22    3                                                            
CONECT   23    3                                                            
CONECT   24    5                                                            
CONECT   25    6                                                            
CONECT   26    8                                                            
CONECT   27   11                                                            
CONECT   28   12                                                            
CONECT   29   14                                                            
CONECT   30   16                                                            
CONECT   31   17                                                            
CONECT   32   18                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   66    0
END

RDKit          3D

32 33  0  0  0  0  0  0  0  0999 V2000
   -5.4692    2.1151    1.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3844    2.5552    1.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1842    3.1668    1.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9194    2.3888    1.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0248    2.8073    0.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1339    2.0752    0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4037    0.9175    0.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5557    0.2559    0.6444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4723    0.4648    1.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2202   -0.7499    2.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7712   -0.7627    3.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0233   -1.9173    4.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2812   -3.0597    4.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5279   -4.1892    4.9795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7060   -3.0652    3.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3996   -4.2273    3.0754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9631   -1.9199    2.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6358    1.2170    2.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3058    1.6861    1.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5493    2.1712    2.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3546    2.4800    0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0711    4.1979    1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3266    3.2421    2.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2236    3.7052   -0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8262    2.4029   -0.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6137   -0.5569    1.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502    0.1366    3.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7878   -1.9227    5.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1073   -4.8475    4.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0528   -4.0756    2.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7297   -1.9193    1.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3338    0.8880    2.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
 18  4  2  0
 12 13  2  0
  7  9  2  0
 13 15  1  0
  4  5  1  0
 15 17  2  0
 17 10  1  0
  9 10  1  0
  5  6  2  0
  7  8  1  0
  6  7  1  0
  4  3  1  0
  9 18  1  0
  3  2  1  0
 10 11  2  0
  2  1  2  3
 13 14  1  0
 11 12  1  0
 15 16  1  0
  6 25  1  0
 18 32  1  0
  5 24  1  0
 11 27  1  0
 12 28  1  0
 17 31  1  0
  8 26  1  0
  3 22  1  0
  3 23  1  0
  2 21  1  0
  1 19  1  0
  1 20  1  0
 14 29  1  0
 16 30  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₁₅H₁₄O₃

Average Mass

242.2740 Da

Monoisotopic Mass

242.09429 Da

IUPAC Name

5-(prop-2-en-1-yl)-[1,1'-biphenyl]-2,3',4'-triol

Traditional Name

5-(prop-2-en-1-yl)-[1,1'-biphenyl]-2,3',4'-triol

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1O[H])C1=C(O[H])C([H])=C([H])C(=C1[H])C([H])([H])C([H])=C([H])[H]

InChI Identifier

InChI=1S/C15H14O3/c1-2-3-10-4-6-13(16)12(8-10)11-5-7-14(17)15(18)9-11/h2,4-9,16-18H,1,3H2

InChI Key

SUIYAGVKFSSBMW-UHFFFAOYSA-N

Experimental Spectra

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

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streblus asper	JEOL database	Li, J., et al, Phytochem. 82, 100 (2012)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biphenols. These are organic compounds containing two phenol groups linked together by a C-C bond.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Biphenols

Direct Parent

Biphenols

Alternative Parents

Substituents

Biphenol
Biphenyl
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
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	2.99	ALOGPS
logP	3.81	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	8.84	ChemAxon
pKa (Strongest Basic)	-6.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	60.69 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	71.42 m³·mol⁻¹	ChemAxon
Polarizability	26.23 Å³	ChemAxon
Number of Rings	2	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

71473323

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Li, J., et al. (2012). Li, J., et al, Phytochem. 82, 100 (2012). Phytochem..

Showing NP-Card for streblusol E (NP0041725)

MOL for NP0041725 (streblusol E)

3D MOL for NP0041725 (streblusol E)

3D SDF for NP0041725 (streblusol E)

3D-SDF for NP0041725 (streblusol E)

PDB for NP0041725 (streblusol E)

3D PDB for NP0041725 (streblusol E)

SMILES for NP0041725 (streblusol E)

INCHI for NP0041725 (streblusol E)

Structure for NP0041725 (streblusol E)

3D Structure for NP0041725 (streblusol E)