NP-MRD: Showing NP-Card for Polyozellic acid (NP0012608)

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Record Information

Version

2.0

Created at

2021-01-05 21:57:19 UTC

Updated at

2021-07-15 17:12:14 UTC

NP-MRD ID

NP0012608

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Polyozellic acid

Provided By

NPAtlas

Description

Polyozellic acid is found in Polyozellus multiplex. Polyozellic acid was first documented in 2014 (PMID: 24601669). Based on a literature review very few articles have been published on 6,7,16,17-tetrahydroxy-3,20-dioxapentacyclo[11.7.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]Icosa-1(13),2(10),4(9),5,7,14(19),15,17-octaene-11,12-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

  Mrv1652306242117103D          

 34 38  0  0  0  0            999 V2000
   -1.5299    0.9119   -2.6650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8352    0.5779   -1.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6295    0.5998   -1.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503    0.9463   -2.8246 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3975    0.1980   -0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7970   -0.2043    0.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7480   -0.4989    1.4198 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9328   -0.3281    0.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2432   -0.4810    1.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3227   -0.2040    0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6287   -0.3672    0.9296 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1143    0.2297   -0.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1922    0.5057   -1.6312 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8337    0.3899   -1.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7564    0.1152   -0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6628   -0.2215    0.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4547   -0.5547    1.6513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7154   -0.4295    1.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9251   -0.6320    1.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1459   -0.4191    1.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3447   -0.6412    2.0083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1501    0.0225    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2985    0.2776   -0.6977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9513    0.2323   -0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7349    0.0152    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4282    0.1529   -0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4057   -0.8242    2.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4146   -0.1710    0.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1027    0.8256   -2.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6724    0.7324   -2.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9111   -0.9794    2.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2602   -0.5018    1.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1900    0.1447   -0.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9037    0.5801   -1.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 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  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26  2  1  0  0  0  0
 15  5  1  0  0  0  0
 26 16  2  0  0  0  0
 15  8  1  0  0  0  0
 25 18  1  0  0  0  0
  9 27  1  0  0  0  0
 11 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 19 31  1  0  0  0  0
 21 32  1  0  0  0  0
 23 33  1  0  0  0  0
 24 34  1  0  0  0  0
M  END

     RDKit          3D

 34 38  0  0  0  0  0  0  0  0999 V2000
   -1.5299    0.9119   -2.6650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8352    0.5779   -1.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6295    0.5998   -1.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503    0.9463   -2.8246 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3975    0.1980   -0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7970   -0.2043    0.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7480   -0.4989    1.4198 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9328   -0.3281    0.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2432   -0.4810    1.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3227   -0.2040    0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6287   -0.3672    0.9296 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1143    0.2297   -0.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1922    0.5057   -1.6312 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8337    0.3899   -1.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7564    0.1152   -0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6628   -0.2215    0.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4547   -0.5547    1.6513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7154   -0.4295    1.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9251   -0.6320    1.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1459   -0.4191    1.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3447   -0.6412    2.0083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1501    0.0225    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2985    0.2776   -0.6977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9513    0.2323   -0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7349    0.0152    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4282    0.1529   -0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4057   -0.8242    2.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4146   -0.1710    0.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1027    0.8256   -2.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6724    0.7324   -2.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9111   -0.9794    2.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2602   -0.5018    1.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1900    0.1447   -0.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9037    0.5801   -1.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
  6 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26  2  1  0
 15  5  1  0
 26 16  2  0
 15  8  1  0
 25 18  1  0
  9 27  1  0
 11 28  1  0
 13 29  1  0
 14 30  1  0
 19 31  1  0
 21 32  1  0
 23 33  1  0
 24 34  1  0
M  END

  Mrv1652306242117103D          

 34 38  0  0  0  0            999 V2000
   -1.5299    0.9119   -2.6650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8352    0.5779   -1.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6295    0.5998   -1.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503    0.9463   -2.8246 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3975    0.1980   -0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7970   -0.2043    0.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7480   -0.4989    1.4198 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9328   -0.3281    0.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2432   -0.4810    1.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3227   -0.2040    0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6287   -0.3672    0.9296 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1143    0.2297   -0.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1922    0.5057   -1.6312 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8337    0.3899   -1.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7564    0.1152   -0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6628   -0.2215    0.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4547   -0.5547    1.6513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7154   -0.4295    1.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9251   -0.6320    1.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1459   -0.4191    1.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3447   -0.6412    2.0083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1501    0.0225    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2985    0.2776   -0.6977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9513    0.2323   -0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7349    0.0152    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4282    0.1529   -0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4057   -0.8242    2.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4146   -0.1710    0.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1027    0.8256   -2.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6724    0.7324   -2.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9111   -0.9794    2.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2602   -0.5018    1.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1900    0.1447   -0.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9037    0.5801   -1.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 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  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26  2  1  0  0  0  0
 15  5  1  0  0  0  0
 26 16  2  0  0  0  0
 15  8  1  0  0  0  0
 25 18  1  0  0  0  0
  9 27  1  0  0  0  0
 11 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 19 31  1  0  0  0  0
 21 32  1  0  0  0  0
 23 33  1  0  0  0  0
 24 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0012608

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(O[H])C([H])=C2C(OC3=C2C(=O)C(=O)C2=C3OC3=C([H])C(O[H])=C(O[H])C([H])=C23)=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H8O8/c19-7-1-5-11(3-9(7)21)25-17-13(5)15(23)16(24)14-6-2-8(20)10(22)4-12(6)26-18(14)17/h1-4,19-22H

> <INCHI_KEY>
ZWDDWFGODIIHBZ-UHFFFAOYSA-N

> <FORMULA>
C18H8O8

> <MOLECULAR_WEIGHT>
352.254

> <EXACT_MASS>
352.021917218

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
34.19839962936666

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,7,16,17-tetrahydroxy-3,20-dioxapentacyclo[11.7.0.0^{2,10}.0^{4,9}.0^{14,19}]icosa-1(13),2(10),4,6,8,14,16,18-octaene-11,12-dione

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
1.8626938366666663

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.202473558808162

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.60099379927537

> <JCHEM_PKA_STRONGEST_BASIC>
-2.831183535090634

> <JCHEM_POLAR_SURFACE_AREA>
141.34

> <JCHEM_REFRACTIVITY>
86.51179999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,7,16,17-tetrahydroxy-3,20-dioxapentacyclo[11.7.0.0^{2,10}.0^{4,9}.0^{14,19}]icosa-1(13),2(10),4,6,8,14,16,18-octaene-11,12-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 34 38  0  0  0  0  0  0  0  0999 V2000
   -1.5299    0.9119   -2.6650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8352    0.5779   -1.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6295    0.5998   -1.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503    0.9463   -2.8246 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3975    0.1980   -0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7970   -0.2043    0.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7480   -0.4989    1.4198 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9328   -0.3281    0.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2432   -0.4810    1.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3227   -0.2040    0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6287   -0.3672    0.9296 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1143    0.2297   -0.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1922    0.5057   -1.6312 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8337    0.3899   -1.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7564    0.1152   -0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6628   -0.2215    0.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4547   -0.5547    1.6513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7154   -0.4295    1.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9251   -0.6320    1.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1459   -0.4191    1.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3447   -0.6412    2.0083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1501    0.0225    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2985    0.2776   -0.6977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9513    0.2323   -0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7349    0.0152    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4282    0.1529   -0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4057   -0.8242    2.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4146   -0.1710    0.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1027    0.8256   -2.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6724    0.7324   -2.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9111   -0.9794    2.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2602   -0.5018    1.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1900    0.1447   -0.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9037    0.5801   -1.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
  6 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26  2  1  0
 15  5  1  0
 26 16  2  0
 15  8  1  0
 25 18  1  0
  9 27  1  0
 11 28  1  0
 13 29  1  0
 14 30  1  0
 19 31  1  0
 21 32  1  0
 23 33  1  0
 24 34  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  O   UNK     0      -1.530   0.912  -2.665  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.835   0.578  -1.696  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.630   0.600  -1.792  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.250   0.946  -2.825  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.397   0.198  -0.625  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.797  -0.204   0.572  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.748  -0.499   1.420  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.933  -0.328   0.892  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.243  -0.481   1.315  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.323  -0.204   0.477  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.629  -0.367   0.930  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.114   0.230  -0.796  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.192   0.506  -1.631  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.834   0.390  -1.241  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.756   0.115  -0.409  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.663  -0.222   0.654  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.455  -0.555   1.651  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.715  -0.430   1.309  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.925  -0.632   1.931  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.146  -0.419   1.329  0.00  0.00           C+0
HETATM   21  O   UNK     0      -6.345  -0.641   2.008  0.00  0.00           O+0
HETATM   22  C   UNK     0      -5.150   0.023   0.029  0.00  0.00           C+0
HETATM   23  O   UNK     0      -6.298   0.278  -0.698  0.00  0.00           O+0
HETATM   24  C   UNK     0      -3.951   0.232  -0.614  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.735   0.015   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.428   0.153  -0.433  0.00  0.00           C+0
HETATM   27  H   UNK     0       4.406  -0.824   2.322  0.00  0.00           H+0
HETATM   28  H   UNK     0       7.415  -0.171   0.335  0.00  0.00           H+0
HETATM   29  H   UNK     0       6.103   0.826  -2.571  0.00  0.00           H+0
HETATM   30  H   UNK     0       3.672   0.732  -2.246  0.00  0.00           H+0
HETATM   31  H   UNK     0      -3.911  -0.979   2.953  0.00  0.00           H+0
HETATM   32  H   UNK     0      -7.260  -0.502   1.617  0.00  0.00           H+0
HETATM   33  H   UNK     0      -7.190   0.145  -0.288  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.904   0.580  -1.639  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3   26                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   15                                                  
CONECT    6    5    7   16                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   15                                                  
CONECT    9    8   10   27                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10   28                                                       
CONECT   12   10   13   14                                                  
CONECT   13   12   29                                                       
CONECT   14   12   15   30                                                  
CONECT   15   14    5    8                                                  
CONECT   16    6   17   26                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   25                                                  
CONECT   19   18   20   31                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   32                                                       
CONECT   22   20   23   24                                                  
CONECT   23   22   33                                                       
CONECT   24   22   25   34                                                  
CONECT   25   24   26   18                                                  
CONECT   26   25    2   16                                                  
CONECT   27    9                                                            
CONECT   28   11                                                            
CONECT   29   13                                                            
CONECT   30   14                                                            
CONECT   31   19                                                            
CONECT   32   21                                                            
CONECT   33   23                                                            
CONECT   34   24                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

RDKit          3D

34 38  0  0  0  0  0  0  0  0999 V2000
   -1.5299    0.9119   -2.6650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8352    0.5779   -1.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6295    0.5998   -1.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503    0.9463   -2.8246 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3975    0.1980   -0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7970   -0.2043    0.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7480   -0.4989    1.4198 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9328   -0.3281    0.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2432   -0.4810    1.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3227   -0.2040    0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6287   -0.3672    0.9296 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1143    0.2297   -0.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1922    0.5057   -1.6312 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8337    0.3899   -1.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7564    0.1152   -0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6628   -0.2215    0.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4547   -0.5547    1.6513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7154   -0.4295    1.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9251   -0.6320    1.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1459   -0.4191    1.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3447   -0.6412    2.0083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1501    0.0225    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2985    0.2776   -0.6977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9513    0.2323   -0.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7349    0.0152    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4282    0.1529   -0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4057   -0.8242    2.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4146   -0.1710    0.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1027    0.8256   -2.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6724    0.7324   -2.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9111   -0.9794    2.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2602   -0.5018    1.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1900    0.1447   -0.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9037    0.5801   -1.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
  6 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26  2  1  0
 15  5  1  0
 26 16  2  0
 15  8  1  0
 25 18  1  0
  9 27  1  0
 11 28  1  0
 13 29  1  0
 14 30  1  0
 19 31  1  0
 21 32  1  0
 23 33  1  0
 24 34  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Polyozellate	Generator

Chemical Formula

C₁₈H₈O₈

Average Mass

352.2540 Da

Monoisotopic Mass

352.02192 Da

IUPAC Name

6,7,16,17-tetrahydroxy-3,20-dioxapentacyclo[11.7.0.0^{2,10}.0^{4,9}.0^{14,19}]icosa-1(13),2(10),4,6,8,14,16,18-octaene-11,12-dione

Traditional Name

6,7,16,17-tetrahydroxy-3,20-dioxapentacyclo[11.7.0.0^{2,10}.0^{4,9}.0^{14,19}]icosa-1(13),2(10),4,6,8,14,16,18-octaene-11,12-dione

CAS Registry Number

Not Available

SMILES

OC1=C(O)C=C2C(OC3=C2C(=O)C(=O)C2=C3OC3=CC(O)=C(O)C=C23)=C1

InChI Identifier

InChI=1S/C18H8O8/c19-7-1-5-11(3-9(7)21)25-17-13(5)15(23)16(24)14-6-2-8(20)10(22)4-12(6)26-18(14)17/h1-4,19-22H

InChI Key

ZWDDWFGODIIHBZ-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
Polyozellus multiplex	NPAtlas	24601669

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	2.71	ALOGPS
logP	1.86	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	7.6	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	141.34 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	86.51 m³·mol⁻¹	ChemAxon
Polarizability	34.2 Å³	ChemAxon
Number of Rings	5	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

NPAtlas ID

NPA018712

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

32033798

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

136347029

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Nagasawa I, Kaneko A, Suzuki T, Nishio K, Kinoshita K, Shiro M, Koyama K: Potential anti-angiogenesis effects of p-terphenyl compounds from Polyozellus multiplex. J Nat Prod. 2014 Apr 25;77(4):963-8. doi: 10.1021/np401046z. Epub 2014 Mar 6. [PubMed:24601669 ]

Showing NP-Card for Polyozellic acid (NP0012608)

MOL for NP0012608 (Polyozellic acid)

3D MOL for NP0012608 (Polyozellic acid)

3D SDF for NP0012608 (Polyozellic acid)

3D-SDF for NP0012608 (Polyozellic acid)

PDB for NP0012608 (Polyozellic acid)

3D PDB for NP0012608 (Polyozellic acid)

SMILES for NP0012608 (Polyozellic acid)

INCHI for NP0012608 (Polyozellic acid)

Structure for NP0012608 (Polyozellic acid)

3D Structure for NP0012608 (Polyozellic acid)