NP-MRD: Showing NP-Card for pterolinus F (NP0035851)

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Record Information

Version

2.0

Created at

2021-06-20 19:10:56 UTC

Updated at

2021-06-30 00:07:07 UTC

NP-MRD ID

NP0035851

Secondary Accession Numbers

None

Natural Product Identification

Common Name

pterolinus F

Provided By

JEOL Database JEOL Logo

Description

Pterolinus F 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 F is found in Pterocarpus santalinus. pterolinus F was first documented in 2011 (Wu, S. -F., et al.). Based on a literature review very few articles have been published on pterolinus F.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121103D          

 42 43  0  0  0  0            999 V2000
   -0.9917    0.9407    4.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2130    0.4450    3.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0062    1.0963    2.2019 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3823    1.7080    1.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6706    2.3304    0.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    2.9072    0.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130    2.8829    1.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1767    3.4013    1.3528 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5055    4.0147    0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6240    2.2824    2.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5731    2.2440    3.6780 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3836    1.7086    2.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4379    0.1307    1.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6528    0.3925    0.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1312   -0.4590   -0.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3193   -0.0927   -1.1437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4170   -1.6073   -0.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9499   -2.4998   -1.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0034   -2.2657   -2.5642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1365   -3.5589   -2.2089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6052   -4.4537   -3.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2122   -1.8831   -0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2699   -1.0224    0.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4555   -1.4038    1.2804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1029    0.4140    5.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5327    1.8746    4.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2937   -0.5018    3.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6789    1.9673    2.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9129    2.3704   -0.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0822    3.3649   -0.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5383    4.3700    0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4537    3.2936   -0.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8663    4.8827   -0.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3492    2.7005    3.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2222    1.2731    3.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2474    1.2663    0.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5637   -0.7660   -1.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5709   -4.8821   -2.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8801   -5.2665   -3.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6787   -3.9392   -4.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3711   -2.7666   -0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8524   -0.6597    1.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0  0  0  0
 14 13  2  0  0  0  0
 17 18  1  0  0  0  0
 13  3  1  0  0  0  0
 18 20  1  0  0  0  0
 18 19  2  0  0  0  0
  3  4  1  0  0  0  0
 20 21  1  0  0  0  0
 22 17  1  0  0  0  0
  4  5  2  0  0  0  0
  3  2  1  0  0  0  0
  5  6  1  0  0  0  0
 13 23  1  0  0  0  0
  6  7  2  0  0  0  0
  2  1  2  3  0  0  0
  7 10  1  0  0  0  0
 17 15  2  0  0  0  0
 10 12  2  0  0  0  0
 12  4  1  0  0  0  0
 15 16  1  0  0  0  0
 10 11  1  0  0  0  0
 23 22  2  0  0  0  0
  7  8  1  0  0  0  0
 15 14  1  0  0  0  0
  8  9  1  0  0  0  0
 14 36  1  0  0  0  0
 22 41  1  0  0  0  0
  3 28  1  1  0  0  0
  2 27  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
 16 37  1  0  0  0  0
 24 42  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
  5 29  1  0  0  0  0
  6 30  1  0  0  0  0
 12 35  1  0  0  0  0
 11 34  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
M  END

     RDKit          3D

 42 43  0  0  0  0  0  0  0  0999 V2000
   -0.9917    0.9407    4.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2130    0.4450    3.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0062    1.0963    2.2019 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3823    1.7080    1.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6706    2.3304    0.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    2.9072    0.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130    2.8829    1.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1767    3.4013    1.3528 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5055    4.0147    0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6240    2.2824    2.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5731    2.2440    3.6780 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3836    1.7086    2.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4379    0.1307    1.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6528    0.3925    0.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1312   -0.4590   -0.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3193   -0.0927   -1.1437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4170   -1.6073   -0.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9499   -2.4998   -1.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0034   -2.2657   -2.5642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1365   -3.5589   -2.2089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6052   -4.4537   -3.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2122   -1.8831   -0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2699   -1.0224    0.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4555   -1.4038    1.2804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1029    0.4140    5.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5327    1.8746    4.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2937   -0.5018    3.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6789    1.9673    2.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9129    2.3704   -0.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0822    3.3649   -0.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5383    4.3700    0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4537    3.2936   -0.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8663    4.8827   -0.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3492    2.7005    3.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2222    1.2731    3.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2474    1.2663    0.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5637   -0.7660   -1.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5709   -4.8821   -2.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8801   -5.2665   -3.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6787   -3.9392   -4.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3711   -2.7666   -0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8524   -0.6597    1.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 14 13  2  0
 17 18  1  0
 13  3  1  0
 18 20  1  0
 18 19  2  0
  3  4  1  0
 20 21  1  0
 22 17  1  0
  4  5  2  0
  3  2  1  0
  5  6  1  0
 13 23  1  0
  6  7  2  0
  2  1  2  3
  7 10  1  0
 17 15  2  0
 10 12  2  0
 12  4  1  0
 15 16  1  0
 10 11  1  0
 23 22  2  0
  7  8  1  0
 15 14  1  0
  8  9  1  0
 14 36  1  0
 22 41  1  0
  3 28  1  1
  2 27  1  0
  1 25  1  0
  1 26  1  0
 16 37  1  0
 24 42  1  0
 21 38  1  0
 21 39  1  0
 21 40  1  0
  5 29  1  0
  6 30  1  0
 12 35  1  0
 11 34  1  0
  9 31  1  0
  9 32  1  0
  9 33  1  0
M  END


  Mrv1652306202121103D          

 42 43  0  0  0  0            999 V2000
   -0.9917    0.9407    4.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2130    0.4450    3.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0062    1.0963    2.2019 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3823    1.7080    1.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6706    2.3304    0.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    2.9072    0.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130    2.8829    1.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1767    3.4013    1.3528 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5055    4.0147    0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6240    2.2824    2.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5731    2.2440    3.6780 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3836    1.7086    2.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4379    0.1307    1.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6528    0.3925    0.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1312   -0.4590   -0.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3193   -0.0927   -1.1437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4170   -1.6073   -0.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9499   -2.4998   -1.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0034   -2.2657   -2.5642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1365   -3.5589   -2.2089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6052   -4.4537   -3.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2122   -1.8831   -0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2699   -1.0224    0.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4555   -1.4038    1.2804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1029    0.4140    5.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5327    1.8746    4.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2937   -0.5018    3.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6789    1.9673    2.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9129    2.3704   -0.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0822    3.3649   -0.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5383    4.3700    0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4537    3.2936   -0.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8663    4.8827   -0.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3492    2.7005    3.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2222    1.2731    3.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2474    1.2663    0.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5637   -0.7660   -1.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5709   -4.8821   -2.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8801   -5.2665   -3.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6787   -3.9392   -4.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3711   -2.7666   -0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8524   -0.6597    1.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0  0  0  0
 14 13  2  0  0  0  0
 17 18  1  0  0  0  0
 13  3  1  0  0  0  0
 18 20  1  0  0  0  0
 18 19  2  0  0  0  0
  3  4  1  0  0  0  0
 20 21  1  0  0  0  0
 22 17  1  0  0  0  0
  4  5  2  0  0  0  0
  3  2  1  0  0  0  0
  5  6  1  0  0  0  0
 13 23  1  0  0  0  0
  6  7  2  0  0  0  0
  2  1  2  3  0  0  0
  7 10  1  0  0  0  0
 17 15  2  0  0  0  0
 10 12  2  0  0  0  0
 12  4  1  0  0  0  0
 15 16  1  0  0  0  0
 10 11  1  0  0  0  0
 23 22  2  0  0  0  0
  7  8  1  0  0  0  0
 15 14  1  0  0  0  0
  8  9  1  0  0  0  0
 14 36  1  0  0  0  0
 22 41  1  0  0  0  0
  3 28  1  1  0  0  0
  2 27  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
 16 37  1  0  0  0  0
 24 42  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
  5 29  1  0  0  0  0
  6 30  1  0  0  0  0
 12 35  1  0  0  0  0
 11 34  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0035851

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(=C([H])C([H])=C1OC([H])([H])[H])[C@]([H])(C([H])=C([H])[H])C1=C([H])C(O[H])=C(C([H])=C1O[H])C(=O)OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H18O6/c1-4-11(10-5-6-17(23-2)16(21)7-10)12-8-15(20)13(9-14(12)19)18(22)24-3/h4-9,11,19-21H,1H2,2-3H3/t11-/m0/s1

> <INCHI_KEY>
OROYBJUZDRBHII-NSHDSACASA-N

> <FORMULA>
C18H18O6

> <MOLECULAR_WEIGHT>
330.336

> <EXACT_MASS>
330.1103383

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
34.624135082519885

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2,5-dihydroxy-4-[(1S)-1-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-yl]benzoate

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
4.077749351333333

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.960116871372822

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.212971483866836

> <JCHEM_PKA_STRONGEST_BASIC>
-4.227049021028447

> <JCHEM_POLAR_SURFACE_AREA>
96.22

> <JCHEM_REFRACTIVITY>
89.42009999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2,5-dihydroxy-4-[(1S)-1-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-yl]benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 42 43  0  0  0  0  0  0  0  0999 V2000
   -0.9917    0.9407    4.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2130    0.4450    3.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0062    1.0963    2.2019 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3823    1.7080    1.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6706    2.3304    0.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    2.9072    0.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130    2.8829    1.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1767    3.4013    1.3528 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5055    4.0147    0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6240    2.2824    2.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5731    2.2440    3.6780 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3836    1.7086    2.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4379    0.1307    1.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6528    0.3925    0.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1312   -0.4590   -0.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3193   -0.0927   -1.1437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4170   -1.6073   -0.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9499   -2.4998   -1.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0034   -2.2657   -2.5642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1365   -3.5589   -2.2089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6052   -4.4537   -3.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2122   -1.8831   -0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2699   -1.0224    0.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4555   -1.4038    1.2804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1029    0.4140    5.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5327    1.8746    4.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2937   -0.5018    3.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6789    1.9673    2.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9129    2.3704   -0.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0822    3.3649   -0.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5383    4.3700    0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4537    3.2936   -0.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8663    4.8827   -0.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3492    2.7005    3.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2222    1.2731    3.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2474    1.2663    0.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5637   -0.7660   -1.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5709   -4.8821   -2.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8801   -5.2665   -3.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6787   -3.9392   -4.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3711   -2.7666   -0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8524   -0.6597    1.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 14 13  2  0
 17 18  1  0
 13  3  1  0
 18 20  1  0
 18 19  2  0
  3  4  1  0
 20 21  1  0
 22 17  1  0
  4  5  2  0
  3  2  1  0
  5  6  1  0
 13 23  1  0
  6  7  2  0
  2  1  2  3
  7 10  1  0
 17 15  2  0
 10 12  2  0
 12  4  1  0
 15 16  1  0
 10 11  1  0
 23 22  2  0
  7  8  1  0
 15 14  1  0
  8  9  1  0
 14 36  1  0
 22 41  1  0
  3 28  1  1
  2 27  1  0
  1 25  1  0
  1 26  1  0
 16 37  1  0
 24 42  1  0
 21 38  1  0
 21 39  1  0
 21 40  1  0
  5 29  1  0
  6 30  1  0
 12 35  1  0
 11 34  1  0
  9 31  1  0
  9 32  1  0
  9 33  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      -0.992   0.941   4.531  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.213   0.445   3.559  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.006   1.096   2.202  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.382   1.708   1.976  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.671   2.330   0.744  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.922   2.907   0.487  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.913   2.883   1.463  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.177   3.401   1.353  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.505   4.015   0.111  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.624   2.282   2.692  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.573   2.244   3.678  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.384   1.709   2.958  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.438   0.131   1.094  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.653   0.393   0.430  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.131  -0.459  -0.568  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.319  -0.093  -1.144  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.417  -1.607  -0.927  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.950  -2.500  -1.986  0.00  0.00           C+0
HETATM   19  O   UNK     0      -3.003  -2.266  -2.564  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.137  -3.559  -2.209  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.605  -4.454  -3.219  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.212  -1.883  -0.272  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.270  -1.022   0.719  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.456  -1.404   1.280  0.00  0.00           O+0
HETATM   25  H   UNK     0      -1.103   0.414   5.475  0.00  0.00           H+0
HETATM   26  H   UNK     0      -1.533   1.875   4.414  0.00  0.00           H+0
HETATM   27  H   UNK     0       0.294  -0.502   3.739  0.00  0.00           H+0
HETATM   28  H   UNK     0      -0.679   1.967   2.164  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.913   2.370  -0.038  0.00  0.00           H+0
HETATM   30  H   UNK     0       3.082   3.365  -0.484  0.00  0.00           H+0
HETATM   31  H   UNK     0       6.538   4.370   0.178  0.00  0.00           H+0
HETATM   32  H   UNK     0       5.454   3.294  -0.711  0.00  0.00           H+0
HETATM   33  H   UNK     0       4.866   4.883  -0.081  0.00  0.00           H+0
HETATM   34  H   UNK     0       5.349   2.700   3.298  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.222   1.273   3.941  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.247   1.266   0.692  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.564  -0.766  -1.817  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.571  -4.882  -2.933  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.880  -5.266  -3.314  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.679  -3.939  -4.182  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.371  -2.767  -0.520  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.852  -0.660   1.761  0.00  0.00           H+0
CONECT    1    2   25   26                                                  
CONECT    2    3    1   27                                                  
CONECT    3   13    4    2   28                                             
CONECT    4    3    5   12                                                  
CONECT    5    4    6   29                                                  
CONECT    6    5    7   30                                                  
CONECT    7    6   10    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   31   32   33                                             
CONECT   10    7   12   11                                                  
CONECT   11   10   34                                                       
CONECT   12   10    4   35                                                  
CONECT   13   14    3   23                                                  
CONECT   14   13   15   36                                                  
CONECT   15   17   16   14                                                  
CONECT   16   15   37                                                       
CONECT   17   18   22   15                                                  
CONECT   18   17   20   19                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   38   39   40                                             
CONECT   22   17   23   41                                                  
CONECT   23   24   13   22                                                  
CONECT   24   23   42                                                       
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    2                                                            
CONECT   28    3                                                            
CONECT   29    5                                                            
CONECT   30    6                                                            
CONECT   31    9                                                            
CONECT   32    9                                                            
CONECT   33    9                                                            
CONECT   34   11                                                            
CONECT   35   12                                                            
CONECT   36   14                                                            
CONECT   37   16                                                            
CONECT   38   21                                                            
CONECT   39   21                                                            
CONECT   40   21                                                            
CONECT   41   22                                                            
CONECT   42   24                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   86    0
END

RDKit          3D

42 43  0  0  0  0  0  0  0  0999 V2000
   -0.9917    0.9407    4.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2130    0.4450    3.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0062    1.0963    2.2019 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3823    1.7080    1.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6706    2.3304    0.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    2.9072    0.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130    2.8829    1.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1767    3.4013    1.3528 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5055    4.0147    0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6240    2.2824    2.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5731    2.2440    3.6780 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3836    1.7086    2.9582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4379    0.1307    1.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6528    0.3925    0.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1312   -0.4590   -0.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3193   -0.0927   -1.1437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4170   -1.6073   -0.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9499   -2.4998   -1.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0034   -2.2657   -2.5642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1365   -3.5589   -2.2089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6052   -4.4537   -3.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2122   -1.8831   -0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2699   -1.0224    0.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4555   -1.4038    1.2804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1029    0.4140    5.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5327    1.8746    4.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2937   -0.5018    3.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6789    1.9673    2.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9129    2.3704   -0.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0822    3.3649   -0.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5383    4.3700    0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4537    3.2936   -0.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8663    4.8827   -0.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3492    2.7005    3.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2222    1.2731    3.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2474    1.2663    0.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5637   -0.7660   -1.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5709   -4.8821   -2.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8801   -5.2665   -3.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6787   -3.9392   -4.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3711   -2.7666   -0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8524   -0.6597    1.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 24  1  0
 14 13  2  0
 17 18  1  0
 13  3  1  0
 18 20  1  0
 18 19  2  0
  3  4  1  0
 20 21  1  0
 22 17  1  0
  4  5  2  0
  3  2  1  0
  5  6  1  0
 13 23  1  0
  6  7  2  0
  2  1  2  3
  7 10  1  0
 17 15  2  0
 10 12  2  0
 12  4  1  0
 15 16  1  0
 10 11  1  0
 23 22  2  0
  7  8  1  0
 15 14  1  0
  8  9  1  0
 14 36  1  0
 22 41  1  0
  3 28  1  1
  2 27  1  0
  1 25  1  0
  1 26  1  0
 16 37  1  0
 24 42  1  0
 21 38  1  0
 21 39  1  0
 21 40  1  0
  5 29  1  0
  6 30  1  0
 12 35  1  0
 11 34  1  0
  9 31  1  0
  9 32  1  0
  9 33  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₁₈O₆

Average Mass

330.3360 Da

Monoisotopic Mass

330.11034 Da

IUPAC Name

methyl 2,5-dihydroxy-4-[(1S)-1-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-yl]benzoate

Traditional Name

methyl 2,5-dihydroxy-4-[(1S)-1-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-yl]benzoate

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(=C([H])C([H])=C1OC([H])([H])[H])[C@]([H])(C([H])=C([H])[H])C1=C([H])C(O[H])=C(C([H])=C1O[H])C(=O)OC([H])([H])[H]

InChI Identifier

InChI=1S/C18H18O6/c1-4-11(10-5-6-17(23-2)16(21)7-10)12-8-15(20)13(9-14(12)19)18(22)24-3/h4-9,11,19-21H,1H2,2-3H3/t11-/m0/s1

InChI Key

OROYBJUZDRBHII-NSHDSACASA-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	3	ALOGPS
logP	4.08	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	9.21	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	89.42 m³·mol⁻¹	ChemAxon
Polarizability	34.62 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

26632245

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

67388

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 F (NP0035851)

MOL for NP0035851 (pterolinus F)

3D MOL for NP0035851 (pterolinus F)

3D SDF for NP0035851 (pterolinus F)

3D-SDF for NP0035851 (pterolinus F)

PDB for NP0035851 (pterolinus F)

3D PDB for NP0035851 (pterolinus F)

SMILES for NP0035851 (pterolinus F)

INCHI for NP0035851 (pterolinus F)

Structure for NP0035851 (pterolinus F)

3D Structure for NP0035851 (pterolinus F)