NP-MRD: Showing NP-Card for Concrescenin B (NP0013152)

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Record Information

Version

2.0

Created at

2021-01-05 22:36:30 UTC

Updated at

2021-07-15 17:13:43 UTC

NP-MRD ID

NP0013152

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Concrescenin B

Provided By

NPAtlas

Description

Concrescenin B is found in Hydnellum concrescens. Based on a literature review very few articles have been published on Concrescenin B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242119333D          

 72 76  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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 36 65  1  0
 37 66  1  0
 38 67  1  0
 41 68  1  0
 42 69  1  0
 44 70  1  0
 45 71  1  0
 46 72  1  0
M  END


  Mrv1652306242119333D          

 72 76  0  0  0  0            999 V2000
    2.8452   -3.1043    2.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0489   -2.4287    1.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8618   -3.0399    0.6797 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5492   -1.1656    1.9947 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8114   -0.5493    1.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3906    0.2611    0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7644    0.5073    0.0322 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6505   -0.2466   -0.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1889   -1.1884   -1.4043 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0823   -0.0074   -0.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9493   -0.7849   -1.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3051   -0.5205   -1.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8195    0.5192   -0.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9504    1.2915   -0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6076    1.0145   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6118    0.8599   -0.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2591    1.7107   -1.9237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6321    3.0123   -1.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2384    3.8313   -2.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4906    3.3199   -3.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1114    4.1379   -4.7944 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1384    2.0283   -4.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5319    1.2305   -3.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7594    0.6516   -0.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5703    1.2116   -1.8884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2651    2.3904   -1.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1081    2.8687   -2.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1706    3.0316   -0.6763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3531   -0.1659    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7018   -0.3745   -0.0183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6229    0.2542    0.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1171    1.0592    1.6490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0475   -0.0246    0.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5309   -0.8919   -0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8822   -1.1794   -0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7645   -0.5867    0.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3232    0.2769    1.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9733    0.5389    1.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5726   -0.7499    0.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1728   -1.6183    1.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4649   -2.9551    1.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0148   -3.8010    2.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2975   -3.3133    3.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8527   -4.1262    4.8880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0236   -1.9886    4.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4781   -1.1818    3.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7231   -2.4786    3.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2173   -4.0902    2.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1650   -3.2448    3.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5238   -1.6060   -2.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9675   -1.1360   -2.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8812    0.7704   -0.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3289    2.1088    0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9563    1.6415    0.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4370    3.4152   -0.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5178    4.8571   -2.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5713    4.7213   -5.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3472    1.6566   -5.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2518    0.2038   -3.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1816    2.0675   -3.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1566    3.0261   -2.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6489    3.7489   -3.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8613   -1.3735   -0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2849   -1.8642   -1.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8269   -0.8014    0.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0490    0.7373    2.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6581    1.2403    2.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2174   -3.2760    0.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2164   -4.8288    2.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0483   -3.7456    5.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2452   -1.6161    5.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2656   -0.1483    3.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 16 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 29 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 39  5  1  0  0  0  0
 46 40  1  0  0  0  0
 15 10  1  0  0  0  0
 23 17  1  0  0  0  0
 38 33  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
 11 50  1  0  0  0  0
 12 51  1  0  0  0  0
 13 52  1  0  0  0  0
 14 53  1  0  0  0  0
 15 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 59  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 34 63  1  0  0  0  0
 35 64  1  0  0  0  0
 36 65  1  0  0  0  0
 37 66  1  0  0  0  0
 38 67  1  0  0  0  0
 41 68  1  0  0  0  0
 42 69  1  0  0  0  0
 44 70  1  0  0  0  0
 45 71  1  0  0  0  0
 46 72  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0013152

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=C(OC(=O)C([H])([H])[H])C(OC(=O)C2=C([H])C([H])=C([H])C([H])=C2[H])=C(C2=C([H])C([H])=C(O[H])C([H])=C2[H])C(OC(=O)C([H])([H])[H])=C1OC(=O)C1=C([H])C([H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H26O10/c1-21(37)43-31-29(23-13-17-27(39)18-14-23)34(46-36(42)26-11-7-4-8-12-26)32(44-22(2)38)30(24-15-19-28(40)20-16-24)33(31)45-35(41)25-9-5-3-6-10-25/h3-20,39-40H,1-2H3

> <INCHI_KEY>
RPQYNWGRNXWVBQ-UHFFFAOYSA-N

> <FORMULA>
C36H26O10

> <MOLECULAR_WEIGHT>
618.594

> <EXACT_MASS>
618.152597037

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
63.412048725365324

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,5-bis(acetyloxy)-6-(benzoyloxy)-4'-hydroxy-4-(4-hydroxyphenyl)-[1,1'-biphenyl]-3-yl benzoate

> <ALOGPS_LOGP>
5.84

> <JCHEM_LOGP>
7.197958670666666

> <ALOGPS_LOGS>
-5.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.771721524186825

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.167518527233263

> <JCHEM_PKA_STRONGEST_BASIC>
-5.513147427599574

> <JCHEM_POLAR_SURFACE_AREA>
145.66

> <JCHEM_REFRACTIVITY>
166.16279999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,5-bis(acetyloxy)-6-(benzoyloxy)-4'-hydroxy-4-(4-hydroxyphenyl)-[1,1'-biphenyl]-3-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 72 76  0  0  0  0  0  0  0  0999 V2000
    2.8452   -3.1043    2.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0489   -2.4287    1.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8618   -3.0399    0.6797 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5492   -1.1656    1.9947 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8114   -0.5493    1.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3906    0.2611    0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7644    0.5073    0.0322 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6505   -0.2466   -0.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1889   -1.1884   -1.4043 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0823   -0.0074   -0.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9493   -0.7849   -1.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3051   -0.5205   -1.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8195    0.5192   -0.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9504    1.2915   -0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6076    1.0145   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6118    0.8599   -0.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2591    1.7107   -1.9237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6321    3.0123   -1.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2384    3.8313   -2.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4906    3.3199   -3.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1114    4.1379   -4.7944 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1384    2.0283   -4.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5319    1.2305   -3.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7594    0.6516   -0.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5703    1.2116   -1.8884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2651    2.3904   -1.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1081    2.8687   -2.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1706    3.0316   -0.6763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3531   -0.1659    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7018   -0.3745   -0.0183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6229    0.2542    0.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1171    1.0592    1.6490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0475   -0.0246    0.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5309   -0.8919   -0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8822   -1.1794   -0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7645   -0.5867    0.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3232    0.2769    1.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9733    0.5389    1.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5726   -0.7499    0.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1728   -1.6183    1.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4649   -2.9551    1.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0148   -3.8010    2.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2975   -3.3133    3.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8527   -4.1262    4.8880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0236   -1.9886    4.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4781   -1.1818    3.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7231   -2.4786    3.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2173   -4.0902    2.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1650   -3.2448    3.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5238   -1.6060   -2.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9675   -1.1360   -2.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8812    0.7704   -0.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3289    2.1088    0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9563    1.6415    0.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4370    3.4152   -0.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5178    4.8571   -2.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5713    4.7213   -5.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3472    1.6566   -5.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2518    0.2038   -3.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1816    2.0675   -3.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1566    3.0261   -2.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6489    3.7489   -3.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8613   -1.3735   -0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2849   -1.8642   -1.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8269   -0.8014    0.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0490    0.7373    2.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6581    1.2403    2.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2174   -3.2760    0.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2164   -4.8288    2.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0483   -3.7456    5.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2452   -1.6161    5.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2656   -0.1483    3.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
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  6 16  1  0
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 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 16 24  2  0
 24 25  1  0
 25 26  1  0
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 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
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 37 38  2  0
 29 39  2  0
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 38 33  1  0
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 45 71  1  0
 46 72  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       2.845  -3.104   2.808  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.049  -2.429   1.755  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.862  -3.040   0.680  0.00  0.00           O+0
HETATM    4  O   UNK     0       1.549  -1.166   1.995  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.811  -0.549   1.005  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.391   0.261   0.052  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.764   0.507   0.032  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.651  -0.247  -0.717  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.189  -1.188  -1.404  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.082  -0.007  -0.747  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.949  -0.785  -1.495  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.305  -0.521  -1.495  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.819   0.519  -0.753  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.950   1.292  -0.009  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.608   1.014  -0.022  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.612   0.860  -0.923  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.259   1.711  -1.924  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.632   3.012  -1.665  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.238   3.831  -2.580  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.491   3.320  -3.838  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.111   4.138  -4.794  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.138   2.028  -4.146  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.532   1.230  -3.209  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.759   0.652  -0.953  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.570   1.212  -1.888  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.265   2.390  -1.743  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.108   2.869  -2.853  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.171   3.032  -0.676  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.353  -0.166   0.006  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.702  -0.375  -0.018  0.00  0.00           O+0
HETATM   31  C   UNK     0      -3.623   0.254   0.828  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.117   1.059   1.649  0.00  0.00           O+0
HETATM   33  C   UNK     0      -5.048  -0.025   0.740  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.531  -0.892  -0.215  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.882  -1.179  -0.317  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.765  -0.587   0.554  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.323   0.277   1.512  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.973   0.539   1.584  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.573  -0.750   0.961  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.173  -1.618   1.956  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.465  -2.955   1.697  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.015  -3.801   2.635  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.297  -3.313   3.904  0.00  0.00           C+0
HETATM   44  O   UNK     0      -2.853  -4.126   4.888  0.00  0.00           O+0
HETATM   45  C   UNK     0      -2.024  -1.989   4.207  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.478  -1.182   3.249  0.00  0.00           C+0
HETATM   47  H   UNK     0       3.723  -2.479   3.070  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.217  -4.090   2.511  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.165  -3.245   3.675  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.524  -1.606  -2.079  0.00  0.00           H+0
HETATM   51  H   UNK     0       7.968  -1.136  -2.082  0.00  0.00           H+0
HETATM   52  H   UNK     0       8.881   0.770  -0.719  0.00  0.00           H+0
HETATM   53  H   UNK     0       7.329   2.109   0.578  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.956   1.642   0.573  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.437   3.415  -0.677  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.518   4.857  -2.336  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.571   4.721  -5.421  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.347   1.657  -5.133  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.252   0.204  -3.455  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.182   2.067  -3.641  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.157   3.026  -2.479  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.649   3.749  -3.296  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.861  -1.373  -0.916  0.00  0.00           H+0
HETATM   64  H   UNK     0      -7.285  -1.864  -1.068  0.00  0.00           H+0
HETATM   65  H   UNK     0      -8.827  -0.801   0.487  0.00  0.00           H+0
HETATM   66  H   UNK     0      -8.049   0.737   2.199  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.658   1.240   2.372  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.217  -3.276   0.672  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.216  -4.829   2.368  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.048  -3.746   5.802  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.245  -1.616   5.195  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.266  -0.148   3.490  0.00  0.00           H+0
CONECT    1    2   47   48   49                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   39                                                  
CONECT    6    5    7   16                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   15                                                  
CONECT   11   10   12   50                                                  
CONECT   12   11   13   51                                                  
CONECT   13   12   14   52                                                  
CONECT   14   13   15   53                                                  
CONECT   15   14   10   54                                                  
CONECT   16    6   17   24                                                  
CONECT   17   16   18   23                                                  
CONECT   18   17   19   55                                                  
CONECT   19   18   20   56                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   57                                                       
CONECT   22   20   23   58                                                  
CONECT   23   22   17   59                                                  
CONECT   24   16   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26   60   61   62                                             
CONECT   28   26                                                            
CONECT   29   24   30   39                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   38                                                  
CONECT   34   33   35   63                                                  
CONECT   35   34   36   64                                                  
CONECT   36   35   37   65                                                  
CONECT   37   36   38   66                                                  
CONECT   38   37   33   67                                                  
CONECT   39   29   40    5                                                  
CONECT   40   39   41   46                                                  
CONECT   41   40   42   68                                                  
CONECT   42   41   43   69                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43   70                                                       
CONECT   45   43   46   71                                                  
CONECT   46   45   40   72                                                  
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50   11                                                            
CONECT   51   12                                                            
CONECT   52   13                                                            
CONECT   53   14                                                            
CONECT   54   15                                                            
CONECT   55   18                                                            
CONECT   56   19                                                            
CONECT   57   21                                                            
CONECT   58   22                                                            
CONECT   59   23                                                            
CONECT   60   27                                                            
CONECT   61   27                                                            
CONECT   62   27                                                            
CONECT   63   34                                                            
CONECT   64   35                                                            
CONECT   65   36                                                            
CONECT   66   37                                                            
CONECT   67   38                                                            
CONECT   68   41                                                            
CONECT   69   42                                                            
CONECT   70   44                                                            
CONECT   71   45                                                            
CONECT   72   46                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  152    0
END

RDKit          3D

72 76  0  0  0  0  0  0  0  0999 V2000
    2.8452   -3.1043    2.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0489   -2.4287    1.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8618   -3.0399    0.6797 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5492   -1.1656    1.9947 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8114   -0.5493    1.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3906    0.2611    0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7644    0.5073    0.0322 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6505   -0.2466   -0.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1889   -1.1884   -1.4043 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0823   -0.0074   -0.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9493   -0.7849   -1.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3051   -0.5205   -1.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8195    0.5192   -0.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9504    1.2915   -0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6076    1.0145   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6118    0.8599   -0.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2384    3.8313   -2.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4906    3.3199   -3.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1114    4.1379   -4.7944 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5319    1.2305   -3.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1171    1.0592    1.6490 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8822   -1.1794   -0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7645   -0.5867    0.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3232    0.2769    1.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9733    0.5389    1.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5726   -0.7499    0.9614 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0148   -3.8010    2.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8527   -4.1262    4.8880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0236   -1.9886    4.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4781   -1.1818    3.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7231   -2.4786    3.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2173   -4.0902    2.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1650   -3.2448    3.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5238   -1.6060   -2.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9675   -1.1360   -2.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8812    0.7704   -0.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3289    2.1088    0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9563    1.6415    0.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4370    3.4152   -0.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5178    4.8571   -2.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5713    4.7213   -5.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3472    1.6566   -5.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2518    0.2038   -3.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1816    2.0675   -3.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1566    3.0261   -2.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6489    3.7489   -3.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8613   -1.3735   -0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2849   -1.8642   -1.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8269   -0.8014    0.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0490    0.7373    2.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6581    1.2403    2.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2174   -3.2760    0.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2164   -4.8288    2.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0483   -3.7456    5.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2452   -1.6161    5.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2656   -0.1483    3.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  6 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 16 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 24 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 29 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 43 45  1  0
 45 46  2  0
 39  5  1  0
 46 40  1  0
 15 10  1  0
 23 17  1  0
 38 33  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
 11 50  1  0
 12 51  1  0
 13 52  1  0
 14 53  1  0
 15 54  1  0
 18 55  1  0
 19 56  1  0
 21 57  1  0
 22 58  1  0
 23 59  1  0
 27 60  1  0
 27 61  1  0
 27 62  1  0
 34 63  1  0
 35 64  1  0
 36 65  1  0
 37 66  1  0
 38 67  1  0
 41 68  1  0
 42 69  1  0
 44 70  1  0
 45 71  1  0
 46 72  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
3,6-Bis(acetyloxy)-5-(benzoyloxy)-4'-hydroxy-4-(4-hydroxyphenyl)-[1,1'-biphenyl]-2-yl benzoic acid	Generator

Chemical Formula

C₃₆H₂₆O₁₀

Average Mass

618.5940 Da

Monoisotopic Mass

618.15260 Da

IUPAC Name

2,5-bis(acetyloxy)-6-(benzoyloxy)-4'-hydroxy-4-(4-hydroxyphenyl)-[1,1'-biphenyl]-3-yl benzoate

Traditional Name

2,5-bis(acetyloxy)-6-(benzoyloxy)-4'-hydroxy-4-(4-hydroxyphenyl)-[1,1'-biphenyl]-3-yl benzoate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1=C(OC(=O)C2=CC=CC=C2)C(C2=CC=C(O)C=C2)=C(OC(C)=O)C(OC(=O)C2=CC=CC=C2)=C1C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C36H26O10/c1-21(37)43-31-29(23-13-17-27(39)18-14-23)34(46-36(42)26-11-7-4-8-12-26)32(44-22(2)38)30(24-15-19-28(40)20-16-24)33(31)45-35(41)25-9-5-3-6-10-25/h3-20,39-40H,1-2H3

InChI Key

RPQYNWGRNXWVBQ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Hydnellum concrescens	NPAtlas	25088970

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.84	ALOGPS
logP	7.2	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	9.17	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	145.66 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	166.16 m³·mol⁻¹	ChemAxon
Polarizability	63.41 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA017126

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78435905

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587861

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Concrescenin B (NP0013152)

MOL for NP0013152 (Concrescenin B)

3D MOL for NP0013152 (Concrescenin B)

3D SDF for NP0013152 (Concrescenin B)

3D-SDF for NP0013152 (Concrescenin B)

PDB for NP0013152 (Concrescenin B)

3D PDB for NP0013152 (Concrescenin B)

SMILES for NP0013152 (Concrescenin B)

INCHI for NP0013152 (Concrescenin B)

Structure for NP0013152 (Concrescenin B)

3D Structure for NP0013152 (Concrescenin B)