NP-MRD: Showing NP-Card for methyl 2-{3'-[3,6-dihydroxy-2-(methoxycarbonyl)-4-methylbenzoyl]-2,2',4,4'-tetrahydroxy-[1,1'-biphenyl]-3-carbonyl}-3,6-dihydroxy-5-methylbenzoate (NP0255561)

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Record Information

Version

2.0

Created at

2022-09-07 20:06:24 UTC

Updated at

2022-09-07 20:06:24 UTC

NP-MRD ID

NP0255561

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 2-{3'-[3,6-dihydroxy-2-(methoxycarbonyl)-4-methylbenzoyl]-2,2',4,4'-tetrahydroxy-[1,1'-biphenyl]-3-carbonyl}-3,6-dihydroxy-5-methylbenzoate

Description

Orbiocrellone A 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. methyl 2-{3'-[3,6-dihydroxy-2-(methoxycarbonyl)-4-methylbenzoyl]-2,2',4,4'-tetrahydroxy-[1,1'-biphenyl]-3-carbonyl}-3,6-dihydroxy-5-methylbenzoate is found in Orbiocrella petchii. Based on a literature review very few articles have been published on Orbiocrellone A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072222062D          

 46 49  0  0  0  0            999 V2000
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5236   -1.9912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0039   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2321   -1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 17 19  1  0  0  0  0
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 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  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
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 30 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 27 43  2  0  0  0  0
 22 43  1  0  0  0  0
 43 44  1  0  0  0  0
 21 45  2  0  0  0  0
 16 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END

     RDKit          3D

 72 75  0  0  0  0  0  0  0  0999 V2000
   -4.0343   -2.3352    1.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3425   -1.1169    0.8509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5918   -0.6452    0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5106   -1.4760    0.9899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0263    0.5713   -0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3999    0.8236   -0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3444    0.0048    0.2929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8580    1.9556   -0.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3188    2.1934   -1.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9703    2.8358   -1.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6094    2.6043   -1.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7572    3.5390   -1.8033 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1596    1.4825   -1.7516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7976    0.9795    0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0747    1.1661    2.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9128    0.5086    2.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6430    0.0636    1.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6037   -0.6480    0.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8456   -1.8913    1.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0191   -2.5583    1.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0039   -2.0293    0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1846   -2.7166    0.1106 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7837   -0.7515   -0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7614   -0.2461   -1.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2780    0.5666   -2.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1624   -0.5658   -1.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6787   -0.8674   -2.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8292   -0.9067   -3.5575 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0262   -1.1241   -2.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8823   -1.0956   -1.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3429   -1.3784   -1.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3570   -0.7975   -0.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2081   -0.7600    0.8006 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5200    0.0117    2.1182 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3703    0.2497    1.6587 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9633    0.6783    2.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6072   -0.0910    0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2989    1.1630   -0.4061 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8377   -3.0680    1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8891   -2.2397    2.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0798   -2.7114    1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5106   -0.7877    0.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6047    3.1298   -0.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.5056    2.3209   -2.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3309    3.7096   -1.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2434    1.5013    3.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
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 24 60  1  0
 23 59  1  0
M  END


  Mrv1652309072222062D          

 46 49  0  0  0  0            999 V2000
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.8605   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0039   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2321   -1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  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
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 30 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 27 43  2  0  0  0  0
 22 43  1  0  0  0  0
 43 44  1  0  0  0  0
 21 45  2  0  0  0  0
 16 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0255561

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=C(O)C(C)=CC(O)=C1C(=O)C1=C(O)C(=CC=C1O)C1=C(O)C(C(=O)C2=C(O)C=C(C)C(O)=C2C(=O)OC)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H26O14/c1-11-9-17(35)19(23(25(11)37)31(43)45-3)29(41)21-15(33)7-5-13(27(21)39)14-6-8-16(34)22(28(14)40)30(42)20-18(36)10-12(2)26(38)24(20)32(44)46-4/h5-10,33-40H,1-4H3

> <INCHI_KEY>
RTZMHEKBIOKYOA-UHFFFAOYSA-N

> <FORMULA>
C32H26O14

> <MOLECULAR_WEIGHT>
634.546

> <EXACT_MASS>
634.132255517

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
61.795505263788314

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-{3'-[3,6-dihydroxy-2-(methoxycarbonyl)-4-methylbenzoyl]-2,2',4,4'-tetrahydroxy-[1,1'-biphenyl]-3-carbonyl}-3,6-dihydroxy-5-methylbenzoate

> <JCHEM_LOGP>
10.344451386

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
6.8916147861227905

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.270504400811004

> <JCHEM_PKA_STRONGEST_BASIC>
-4.633673208660345

> <JCHEM_POLAR_SURFACE_AREA>
248.57999999999996

> <JCHEM_REFRACTIVITY>
162.32540000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-{3'-[3,6-dihydroxy-2-(methoxycarbonyl)-4-methylbenzoyl]-2,2',4,4'-tetrahydroxy-[1,1'-biphenyl]-3-carbonyl}-3,6-dihydroxy-5-methylbenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -9.336   2.310   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0     -12.003   2.310   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0     -10.669   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -8.002  -0.000   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0     -13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0     -12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -13.337  -0.000   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0     -13.337   1.540   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0     -14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0     -14.044  -3.717   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0     -16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -18.672  -0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -18.672   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -20.005   2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -21.339   1.540   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0     -22.673   2.310   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0     -21.339  -0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -22.673  -0.770   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0     -24.006  -0.000   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0     -22.673  -2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -21.339  -3.080   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0     -20.005  -2.310   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0     -21.339  -4.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -22.673  -5.390   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -22.673  -6.930   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -24.006  -4.620   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0     -25.340  -5.390   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0     -24.006  -3.080   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -25.340  -2.310   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -25.340  -0.770   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0     -26.674  -3.080   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0     -28.007  -2.310   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -20.005  -0.770   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     -19.100  -2.016   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0     -16.004  -0.000   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0     -16.004   1.540   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   13                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    5   14                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   45                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   45                                                  
CONECT   22   21   23   43                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   43                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   38                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   30   39                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41                                                            
CONECT   43   27   22   44                                                  
CONECT   44   43                                                            
CONECT   45   21   16   46                                                  
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₂₆O₁₄

Average Mass

634.5460 Da

Monoisotopic Mass

634.13226 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)C1=C(O)C(C)=CC(O)=C1C(=O)C1=C(O)C(=CC=C1O)C1=C(O)C(C(=O)C2=C(O)C=C(C)C(O)=C2C(=O)OC)=C(O)C=C1

InChI Identifier

InChI=1S/C32H26O14/c1-11-9-17(35)19(23(25(11)37)31(43)45-3)29(41)21-15(33)7-5-13(27(21)39)14-6-8-16(34)22(28(14)40)30(42)20-18(36)10-12(2)26(38)24(20)32(44)46-4/h5-10,33-40H,1-4H3

InChI Key

RTZMHEKBIOKYOA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Orbiocrella petchii	LOTUS Database	35616633

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
Benzophenone
Aryl-phenylketone
Diphenylmethane
Biphenyl
M-hydroxybenzoic acid ester
O-hydroxybenzoic acid ester
Dihydroxybenzoic acid
Salicylic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Aryl ketone
Resorcinol
O-cresol
M-cresol
Hydroquinone
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Toluene
Phenol
Dicarboxylic acid or derivatives
Vinylogous acid
Methyl ester
Ketone
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
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

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

146682250

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 2-{3'-[3,6-dihydroxy-2-(methoxycarbonyl)-4-methylbenzoyl]-2,2',4,4'-tetrahydroxy-[1,1'-biphenyl]-3-carbonyl}-3,6-dihydroxy-5-methylbenzoate (NP0255561)

MOL for NP0255561 (methyl 2-{3'-[3,6-dihydroxy-2-(methoxycarbonyl)-4-methylbenzoyl]-2,2',4,4'-tetrahydroxy-[1,1'-biphenyl]-3-carbonyl}-3,6-dihydroxy-5-methylbenzoate)

3D MOL for NP0255561 (methyl 2-{3'-[3,6-dihydroxy-2-(methoxycarbonyl)-4-methylbenzoyl]-2,2',4,4'-tetrahydroxy-[1,1'-biphenyl]-3-carbonyl}-3,6-dihydroxy-5-methylbenzoate)

3D SDF for NP0255561 (methyl 2-{3'-[3,6-dihydroxy-2-(methoxycarbonyl)-4-methylbenzoyl]-2,2',4,4'-tetrahydroxy-[1,1'-biphenyl]-3-carbonyl}-3,6-dihydroxy-5-methylbenzoate)

3D-SDF for NP0255561 (methyl 2-{3'-[3,6-dihydroxy-2-(methoxycarbonyl)-4-methylbenzoyl]-2,2',4,4'-tetrahydroxy-[1,1'-biphenyl]-3-carbonyl}-3,6-dihydroxy-5-methylbenzoate)

PDB for NP0255561 (methyl 2-{3'-[3,6-dihydroxy-2-(methoxycarbonyl)-4-methylbenzoyl]-2,2',4,4'-tetrahydroxy-[1,1'-biphenyl]-3-carbonyl}-3,6-dihydroxy-5-methylbenzoate)

3D PDB for NP0255561 (methyl 2-{3'-[3,6-dihydroxy-2-(methoxycarbonyl)-4-methylbenzoyl]-2,2',4,4'-tetrahydroxy-[1,1'-biphenyl]-3-carbonyl}-3,6-dihydroxy-5-methylbenzoate)

SMILES for NP0255561 (methyl 2-{3'-[3,6-dihydroxy-2-(methoxycarbonyl)-4-methylbenzoyl]-2,2',4,4'-tetrahydroxy-[1,1'-biphenyl]-3-carbonyl}-3,6-dihydroxy-5-methylbenzoate)

INCHI for NP0255561 (methyl 2-{3'-[3,6-dihydroxy-2-(methoxycarbonyl)-4-methylbenzoyl]-2,2',4,4'-tetrahydroxy-[1,1'-biphenyl]-3-carbonyl}-3,6-dihydroxy-5-methylbenzoate)

Structure for NP0255561 (methyl 2-{3'-[3,6-dihydroxy-2-(methoxycarbonyl)-4-methylbenzoyl]-2,2',4,4'-tetrahydroxy-[1,1'-biphenyl]-3-carbonyl}-3,6-dihydroxy-5-methylbenzoate)

3D Structure for NP0255561 (methyl 2-{3'-[3,6-dihydroxy-2-(methoxycarbonyl)-4-methylbenzoyl]-2,2',4,4'-tetrahydroxy-[1,1'-biphenyl]-3-carbonyl}-3,6-dihydroxy-5-methylbenzoate)