NP-MRD: Showing NP-Card for pterolinus E (NP0035850)

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Record Information

Version

2.0

Created at

2021-06-20 19:10:53 UTC

Updated at

2021-06-30 00:07:07 UTC

NP-MRD ID

NP0035850

Secondary Accession Numbers

None

Natural Product Identification

Common Name

pterolinus E

Provided By

JEOL Database JEOL Logo

Description

Pterolinus E is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. pterolinus E is found in Pterocarpus santalinus. pterolinus E was first documented in 2011 (Wu, S. -F., et al.). Based on a literature review very few articles have been published on pterolinus E.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121103D          

 41 42  0  0  0  0            999 V2000
   -1.8492    6.7167   -1.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6306    5.9809   -1.6802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7355    4.6122   -1.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3079    3.9831   -0.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3357    2.5346   -0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3403    2.0245   -0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8738    1.7424   -0.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8965    0.2532   -0.6781 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1377   -0.5051   -1.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7511   -0.0180    0.8444 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7776    0.7019    1.5435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8587   -1.4853    1.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2693   -2.1811    1.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1913   -3.5384    2.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0181   -4.2198    1.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2387   -5.5402    2.1967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1187   -6.2831    2.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1383   -3.5217    1.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3421   -4.1602    1.3093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0724   -2.1756    1.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9190    2.3658   -1.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9359    3.8115   -1.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9133    4.2873   -2.4359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5956    7.7686   -1.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3708    6.6518   -2.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4905    6.3958   -0.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2016    4.5280   -0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8824   -0.1258   -0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0422   -1.5846   -1.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1606   -0.3291   -1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0817   -0.2077   -2.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2009    0.3697    1.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8782    0.2798    2.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2262   -1.6695    1.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0934   -4.0273    2.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6723   -6.3228    1.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4528   -7.3083    2.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2562   -5.8776    3.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1709   -5.0791    1.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9685   -1.6714    0.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8285    1.8350   -1.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22  3  1  0  0  0  0
  3  4  2  0  0  0  0
  7  5  1  0  0  0  0
 12 20  2  0  0  0  0
 15 16  1  0  0  0  0
 18 15  2  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
  7  8  1  0  0  0  0
  5  6  2  0  0  0  0
 10 11  1  0  0  0  0
 10  8  1  0  0  0  0
 15 14  1  0  0  0  0
  3  2  1  0  0  0  0
 20 18  1  0  0  0  0
  2  1  1  0  0  0  0
 14 13  2  0  0  0  0
 22 23  2  0  0  0  0
 13 12  1  0  0  0  0
  8  9  1  0  0  0  0
 10 12  1  0  0  0  0
 20 40  1  0  0  0  0
 14 35  1  0  0  0  0
 13 34  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 19 39  1  0  0  0  0
 21 41  1  0  0  0  0
  4 27  1  0  0  0  0
 11 33  1  0  0  0  0
 10 32  1  1  0  0  0
  8 28  1  6  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
M  END

     RDKit          3D

 41 42  0  0  0  0  0  0  0  0999 V2000
   -1.8492    6.7167   -1.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6306    5.9809   -1.6802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7355    4.6122   -1.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3079    3.9831   -0.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3357    2.5346   -0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3403    2.0245   -0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8738    1.7424   -0.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8965    0.2532   -0.6781 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1377   -0.5051   -1.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7511   -0.0180    0.8444 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7776    0.7019    1.5435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8587   -1.4853    1.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2693   -2.1811    1.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1913   -3.5384    2.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0181   -4.2198    1.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2387   -5.5402    2.1967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1187   -6.2831    2.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1383   -3.5217    1.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3421   -4.1602    1.3093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0724   -2.1756    1.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9190    2.3658   -1.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9359    3.8115   -1.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9133    4.2873   -2.4359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5956    7.7686   -1.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3708    6.6518   -2.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4905    6.3958   -0.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2016    4.5280   -0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8824   -0.1258   -0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0422   -1.5846   -1.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1606   -0.3291   -1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0817   -0.2077   -2.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2009    0.3697    1.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8782    0.2798    2.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2262   -1.6695    1.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0934   -4.0273    2.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6723   -6.3228    1.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4528   -7.3083    2.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2562   -5.8776    3.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1709   -5.0791    1.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9685   -1.6714    0.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8285    1.8350   -1.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0
  7 21  2  0
 21 22  1  0
 22  3  1  0
  3  4  2  0
  7  5  1  0
 12 20  2  0
 15 16  1  0
 18 15  2  0
 16 17  1  0
 18 19  1  0
  7  8  1  0
  5  6  2  0
 10 11  1  0
 10  8  1  0
 15 14  1  0
  3  2  1  0
 20 18  1  0
  2  1  1  0
 14 13  2  0
 22 23  2  0
 13 12  1  0
  8  9  1  0
 10 12  1  0
 20 40  1  0
 14 35  1  0
 13 34  1  0
 17 36  1  0
 17 37  1  0
 17 38  1  0
 19 39  1  0
 21 41  1  0
  4 27  1  0
 11 33  1  0
 10 32  1  1
  8 28  1  6
  1 24  1  0
  1 25  1  0
  1 26  1  0
  9 29  1  0
  9 30  1  0
  9 31  1  0
M  END


  Mrv1652306202121103D          

 41 42  0  0  0  0            999 V2000
   -1.8492    6.7167   -1.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6306    5.9809   -1.6802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7355    4.6122   -1.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3079    3.9831   -0.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3357    2.5346   -0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3403    2.0245   -0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8738    1.7424   -0.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8965    0.2532   -0.6781 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1377   -0.5051   -1.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7511   -0.0180    0.8444 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7776    0.7019    1.5435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8587   -1.4853    1.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2693   -2.1811    1.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1913   -3.5384    2.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0181   -4.2198    1.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2387   -5.5402    2.1967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1187   -6.2831    2.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1383   -3.5217    1.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3421   -4.1602    1.3093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0724   -2.1756    1.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9190    2.3658   -1.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9359    3.8115   -1.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9133    4.2873   -2.4359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5956    7.7686   -1.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3708    6.6518   -2.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4905    6.3958   -0.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2016    4.5280   -0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8824   -0.1258   -0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0422   -1.5846   -1.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1606   -0.3291   -1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0817   -0.2077   -2.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2009    0.3697    1.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8782    0.2798    2.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2262   -1.6695    1.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0934   -4.0273    2.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6723   -6.3228    1.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4528   -7.3083    2.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2562   -5.8776    3.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1709   -5.0791    1.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9685   -1.6714    0.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8285    1.8350   -1.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22  3  1  0  0  0  0
  3  4  2  0  0  0  0
  7  5  1  0  0  0  0
 12 20  2  0  0  0  0
 15 16  1  0  0  0  0
 18 15  2  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
  7  8  1  0  0  0  0
  5  6  2  0  0  0  0
 10 11  1  0  0  0  0
 10  8  1  0  0  0  0
 15 14  1  0  0  0  0
  3  2  1  0  0  0  0
 20 18  1  0  0  0  0
  2  1  1  0  0  0  0
 14 13  2  0  0  0  0
 22 23  2  0  0  0  0
 13 12  1  0  0  0  0
  8  9  1  0  0  0  0
 10 12  1  0  0  0  0
 20 40  1  0  0  0  0
 14 35  1  0  0  0  0
 13 34  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 19 39  1  0  0  0  0
 21 41  1  0  0  0  0
  4 27  1  0  0  0  0
 11 33  1  0  0  0  0
 10 32  1  1  0  0  0
  8 28  1  6  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0035850

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H18O6/c1-9(11-7-14(20)16(23-3)8-12(11)18)17(21)10-4-5-15(22-2)13(19)6-10/h4-9,17,19,21H,1-3H3/t9-,17-/m1/s1

> <INCHI_KEY>
AKHDQNNOJBGYAP-VVVCHXIZSA-N

> <FORMULA>
C17H18O6

> <MOLECULAR_WEIGHT>
318.325

> <EXACT_MASS>
318.1103383

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
32.982497797030376

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1R,2R)-1-hydroxy-1-(3-hydroxy-4-methoxyphenyl)propan-2-yl]-5-methoxycyclohexa-2,5-diene-1,4-dione

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
1.7097004833333336

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.26302081362822

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.795839978030694

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1875433239158424

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
85.83269999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1R,2R)-1-hydroxy-1-(3-hydroxy-4-methoxyphenyl)propan-2-yl]-5-methoxycyclohexa-2,5-diene-1,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 41 42  0  0  0  0  0  0  0  0999 V2000
   -1.8492    6.7167   -1.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6306    5.9809   -1.6802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7355    4.6122   -1.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3079    3.9831   -0.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3357    2.5346   -0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3403    2.0245   -0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8738    1.7424   -0.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8965    0.2532   -0.6781 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1377   -0.5051   -1.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7511   -0.0180    0.8444 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7776    0.7019    1.5435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8587   -1.4853    1.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2693   -2.1811    1.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1913   -3.5384    2.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0181   -4.2198    1.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2387   -5.5402    2.1967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1187   -6.2831    2.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1383   -3.5217    1.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3421   -4.1602    1.3093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0724   -2.1756    1.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9190    2.3658   -1.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9359    3.8115   -1.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9133    4.2873   -2.4359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5956    7.7686   -1.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3708    6.6518   -2.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4905    6.3958   -0.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2016    4.5280   -0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8824   -0.1258   -0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0422   -1.5846   -1.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1606   -0.3291   -1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0817   -0.2077   -2.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2009    0.3697    1.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8782    0.2798    2.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2262   -1.6695    1.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0934   -4.0273    2.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6723   -6.3228    1.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4528   -7.3083    2.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2562   -5.8776    3.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1709   -5.0791    1.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9685   -1.6714    0.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8285    1.8350   -1.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0
  7 21  2  0
 21 22  1  0
 22  3  1  0
  3  4  2  0
  7  5  1  0
 12 20  2  0
 15 16  1  0
 18 15  2  0
 16 17  1  0
 18 19  1  0
  7  8  1  0
  5  6  2  0
 10 11  1  0
 10  8  1  0
 15 14  1  0
  3  2  1  0
 20 18  1  0
  2  1  1  0
 14 13  2  0
 22 23  2  0
 13 12  1  0
  8  9  1  0
 10 12  1  0
 20 40  1  0
 14 35  1  0
 13 34  1  0
 17 36  1  0
 17 37  1  0
 17 38  1  0
 19 39  1  0
 21 41  1  0
  4 27  1  0
 11 33  1  0
 10 32  1  1
  8 28  1  6
  1 24  1  0
  1 25  1  0
  1 26  1  0
  9 29  1  0
  9 30  1  0
  9 31  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.849   6.717  -1.638  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.631   5.981  -1.680  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.736   4.612  -1.472  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.308   3.983  -0.923  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.336   2.535  -0.659  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.340   2.025  -0.178  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.874   1.742  -0.999  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.897   0.253  -0.678  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.138  -0.505  -1.521  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.751  -0.018   0.844  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.778   0.702   1.544  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.859  -1.485   1.217  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.269  -2.181   1.682  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.191  -3.538   2.022  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.018  -4.220   1.902  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.239  -5.540   2.197  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.119  -6.283   2.665  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.138  -3.522   1.439  0.00  0.00           C+0
HETATM   19  O   UNK     0      -3.342  -4.160   1.309  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.072  -2.176   1.098  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.919   2.366  -1.563  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.936   3.812  -1.870  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.913   4.287  -2.436  0.00  0.00           O+0
HETATM   24  H   UNK     0      -1.596   7.769  -1.474  0.00  0.00           H+0
HETATM   25  H   UNK     0      -2.371   6.652  -2.597  0.00  0.00           H+0
HETATM   26  H   UNK     0      -2.490   6.396  -0.810  0.00  0.00           H+0
HETATM   27  H   UNK     0       1.202   4.528  -0.641  0.00  0.00           H+0
HETATM   28  H   UNK     0      -1.882  -0.126  -0.986  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.042  -1.585  -1.482  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.161  -0.329  -1.174  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.082  -0.208  -2.575  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.201   0.370   1.221  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.878   0.280   2.415  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.226  -1.670   1.779  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.093  -4.027   2.374  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.672  -6.323   1.909  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.453  -7.308   2.851  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.256  -5.878   3.610  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.171  -5.079   1.594  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.969  -1.671   0.744  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.829   1.835  -1.824  0.00  0.00           H+0
CONECT    1    2   24   25   26                                             
CONECT    2    3    1                                                       
CONECT    3   22    4    2                                                  
CONECT    4    5    3   27                                                  
CONECT    5    4    7    6                                                  
CONECT    6    5                                                            
CONECT    7   21    5    8                                                  
CONECT    8    7   10    9   28                                             
CONECT    9    8   29   30   31                                             
CONECT   10   11    8   12   32                                             
CONECT   11   10   33                                                       
CONECT   12   20   13   10                                                  
CONECT   13   14   12   34                                                  
CONECT   14   15   13   35                                                  
CONECT   15   16   18   14                                                  
CONECT   16   15   17                                                       
CONECT   17   16   36   37   38                                             
CONECT   18   15   19   20                                                  
CONECT   19   18   39                                                       
CONECT   20   12   18   40                                                  
CONECT   21    7   22   41                                                  
CONECT   22   21    3   23                                                  
CONECT   23   22                                                            
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    4                                                            
CONECT   28    8                                                            
CONECT   29    9                                                            
CONECT   30    9                                                            
CONECT   31    9                                                            
CONECT   32   10                                                            
CONECT   33   11                                                            
CONECT   34   13                                                            
CONECT   35   14                                                            
CONECT   36   17                                                            
CONECT   37   17                                                            
CONECT   38   17                                                            
CONECT   39   19                                                            
CONECT   40   20                                                            
CONECT   41   21                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   84    0
END

RDKit          3D

41 42  0  0  0  0  0  0  0  0999 V2000
   -1.8492    6.7167   -1.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6306    5.9809   -1.6802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7355    4.6122   -1.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3079    3.9831   -0.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3357    2.5346   -0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3403    2.0245   -0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8738    1.7424   -0.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8965    0.2532   -0.6781 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1377   -0.5051   -1.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7511   -0.0180    0.8444 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7776    0.7019    1.5435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8587   -1.4853    1.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2693   -2.1811    1.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1913   -3.5384    2.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0181   -4.2198    1.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2387   -5.5402    2.1967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1187   -6.2831    2.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1383   -3.5217    1.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3421   -4.1602    1.3093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0724   -2.1756    1.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9190    2.3658   -1.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9359    3.8115   -1.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9133    4.2873   -2.4359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5956    7.7686   -1.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3708    6.6518   -2.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4905    6.3958   -0.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2016    4.5280   -0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8824   -0.1258   -0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0422   -1.5846   -1.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1606   -0.3291   -1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0817   -0.2077   -2.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2009    0.3697    1.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8782    0.2798    2.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2262   -1.6695    1.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0934   -4.0273    2.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6723   -6.3228    1.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4528   -7.3083    2.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2562   -5.8776    3.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1709   -5.0791    1.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9685   -1.6714    0.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8285    1.8350   -1.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0
  7 21  2  0
 21 22  1  0
 22  3  1  0
  3  4  2  0
  7  5  1  0
 12 20  2  0
 15 16  1  0
 18 15  2  0
 16 17  1  0
 18 19  1  0
  7  8  1  0
  5  6  2  0
 10 11  1  0
 10  8  1  0
 15 14  1  0
  3  2  1  0
 20 18  1  0
  2  1  1  0
 14 13  2  0
 22 23  2  0
 13 12  1  0
  8  9  1  0
 10 12  1  0
 20 40  1  0
 14 35  1  0
 13 34  1  0
 17 36  1  0
 17 37  1  0
 17 38  1  0
 19 39  1  0
 21 41  1  0
  4 27  1  0
 11 33  1  0
 10 32  1  1
  8 28  1  6
  1 24  1  0
  1 25  1  0
  1 26  1  0
  9 29  1  0
  9 30  1  0
  9 31  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₇H₁₈O₆

Average Mass

318.3250 Da

Monoisotopic Mass

318.11034 Da

IUPAC Name

2-[(1R,2R)-1-hydroxy-1-(3-hydroxy-4-methoxyphenyl)propan-2-yl]-5-methoxycyclohexa-2,5-diene-1,4-dione

Traditional Name

2-[(1R,2R)-1-hydroxy-1-(3-hydroxy-4-methoxyphenyl)propan-2-yl]-5-methoxycyclohexa-2,5-diene-1,4-dione

CAS Registry Number

Not Available

SMILES

[H]OC1=C(OC([H])([H])[H])C([H])=C([H])C(=C1[H])[C@]([H])(O[H])[C@@]([H])(C1=C([H])C(=O)C(OC([H])([H])[H])=C([H])C1=O)C([H])([H])[H]

InChI Identifier

InChI=1S/C17H18O6/c1-9(11-7-14(20)16(23-3)8-12(11)18)17(21)10-4-5-15(22-2)13(19)6-10/h4-9,17,19,21H,1-3H3/t9-,17-/m1/s1

InChI Key

AKHDQNNOJBGYAP-VVVCHXIZSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Pterocarpus santalinus	JEOL database	Wu, S. -F., et al, J. Nat. Prod. 74, 989 (2011)

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	2.15	ALOGPS
logP	1.71	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	9.8	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.06 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	85.83 m³·mol⁻¹	ChemAxon
Polarizability	32.98 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26630078

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

67385

Good Scents ID

Not Available

References

General References

Wu, S. -F., et al. (2011). Wu, S. -F., et al, J. Nat. Prod. 74, 989 (2011). J. Nat. Prod..

Showing NP-Card for pterolinus E (NP0035850)

MOL for NP0035850 (pterolinus E)

3D MOL for NP0035850 (pterolinus E)

3D SDF for NP0035850 (pterolinus E)

3D-SDF for NP0035850 (pterolinus E)

PDB for NP0035850 (pterolinus E)

3D PDB for NP0035850 (pterolinus E)

SMILES for NP0035850 (pterolinus E)

INCHI for NP0035850 (pterolinus E)

Structure for NP0035850 (pterolinus E)

3D Structure for NP0035850 (pterolinus E)