NP-MRD: Showing NP-Card for Pestaloficiol T (NP0015315)

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Record Information

Version

2.0

Created at

2021-01-06 00:29:12 UTC

Updated at

2021-07-15 17:19:37 UTC

NP-MRD ID

NP0015315

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pestaloficiol T

Provided By

NPAtlas

Description

Pestaloficiol T is found in Pestalotiopsis fici. Based on a literature review very few articles have been published on (1S)-1-[5-(hydroxymethyl)-4-methoxy-2-oxo-2H-pyran-6-yl]heptyl 2-hydroxy-6-[2-hydroxy-4-methoxy-6-(methoxycarbonyl)phenoxy]-4-methylbenzoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107103D          

 79 81  0  0  0  0            999 V2000
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   -6.7754   -0.4621    1.8095 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.3695   -0.9066    0.6232 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2930   -2.0828    0.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3878   -3.1202    0.9193 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END

     RDKit          3D

 79 81  0  0  0  0  0  0  0  0999 V2000
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   -0.6978   -0.7677   -6.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4532   -0.6207   -6.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1360   -2.3326   -1.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5503   -3.0879   -1.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3025   -2.4196   -3.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
  7 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 38 41  1  0
 41 42  1  0
 42 43  1  0
 18 11  1  0
 28 20  1  0
 41 33  2  0
  1 44  1  0
  1 45  1  0
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  2 47  1  0
  2 48  1  0
  3 49  1  0
  3 50  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  0
  5 54  1  0
  6 55  1  0
  6 56  1  0
  7 57  1  6
 13 58  1  0
 14 59  1  0
 16 60  1  0
 16 61  1  0
 16 62  1  0
 17 63  1  0
 22 64  1  0
 23 65  1  0
 26 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 32 70  1  0
 32 71  1  0
 32 72  1  0
 37 73  1  0
 40 74  1  0
 40 75  1  0
 40 76  1  0
 42 77  1  0
 42 78  1  0
 43 79  1  0
M  END


  Mrv1652307042107103D          

 79 81  0  0  0  0            999 V2000
   -6.6494   -1.0214    3.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7754   -0.4621    1.8095 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1179   -1.2951    0.7460 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6329   -1.4525    0.9936 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9643   -0.0921    1.0102 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4945   -0.1616    1.2484 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7375   -0.9649    0.1894 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3695   -0.9066    0.6232 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2930   -2.0828    0.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3878   -3.1202    0.9193 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6761   -2.0558    1.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3676   -3.1795    1.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8269   -4.4422    1.8180 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7099   -3.1123    2.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3334   -1.8917    2.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7512   -1.7715    2.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6262   -0.7729    1.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3164   -0.8154    1.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113    0.3420    1.0851 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2851    1.5460    1.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2723    2.2798    2.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6106    1.8585    3.4428 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9437    3.5052    2.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6306    4.0115    1.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3031    5.2475    1.3829 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0085    5.7710    0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6343    3.2733    0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9738    2.0592    0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0056    1.3085   -1.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    0.2219   -1.3380 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6930    1.8127   -2.3016 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7573    1.1268   -3.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8913   -0.3494   -1.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4333    0.8441   -1.1989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6346    1.5112   -2.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1696    2.6714   -2.2399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2594    0.9471   -3.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6886   -0.2974   -3.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2934   -0.9117   -4.6486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4349   -0.3389   -5.9141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4877   -0.9886   -2.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8737   -2.3241   -2.2927 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6037   -2.6763   -3.6368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7597   -0.6493    3.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6601   -2.1298    3.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5689   -0.7346    3.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4367    0.6095    1.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8673   -0.4269    1.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3460   -0.8569   -0.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5574   -2.3125    0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2218   -2.1249    0.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5217   -1.9087    1.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2564    0.5361    0.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3976    0.4271    1.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2786   -0.5446    2.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0947    0.8703    1.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0553   -2.0078    0.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9265   -4.7584    1.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2290   -4.0154    2.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3296   -2.5929    2.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8630   -1.9694    3.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2162   -0.8343    2.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0959    0.2231    1.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0989    1.0083    3.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9395    4.0877    3.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5880    6.6684    0.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3251    6.0605   -0.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6891    4.9914   -0.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694    3.6603   -0.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4515    0.2727   -3.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7578    0.7652   -3.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2287    1.7851   -4.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4379    1.5222   -4.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3401    0.7561   -5.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6978   -0.7677   -6.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4532   -0.6207   -6.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1360   -2.3326   -1.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5503   -3.0879   -1.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3025   -2.4196   -3.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 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
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
  7 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 18 11  1  0  0  0  0
 28 20  1  0  0  0  0
 41 33  2  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  2 47  1  0  0  0  0
  2 48  1  0  0  0  0
  3 49  1  0  0  0  0
  3 50  1  0  0  0  0
  4 51  1  0  0  0  0
  4 52  1  0  0  0  0
  5 53  1  0  0  0  0
  5 54  1  0  0  0  0
  6 55  1  0  0  0  0
  6 56  1  0  0  0  0
  7 57  1  6  0  0  0
 13 58  1  0  0  0  0
 14 59  1  0  0  0  0
 16 60  1  0  0  0  0
 16 61  1  0  0  0  0
 16 62  1  0  0  0  0
 17 63  1  0  0  0  0
 22 64  1  0  0  0  0
 23 65  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 69  1  0  0  0  0
 32 70  1  0  0  0  0
 32 71  1  0  0  0  0
 32 72  1  0  0  0  0
 37 73  1  0  0  0  0
 40 74  1  0  0  0  0
 40 75  1  0  0  0  0
 40 76  1  0  0  0  0
 42 77  1  0  0  0  0
 42 78  1  0  0  0  0
 43 79  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0015315

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(OC2=C([H])C(=C([H])C(O[H])=C2C(=O)O[C@]([H])(C2=C(C(OC([H])([H])[H])=C([H])C(=O)O2)C([H])([H])O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C(=C([H])C(OC([H])([H])[H])=C1[H])C(=O)OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H36O12/c1-6-7-8-9-10-23(29-20(16-32)24(39-4)15-26(35)43-29)42-31(37)27-21(33)11-17(2)12-25(27)41-28-19(30(36)40-5)13-18(38-3)14-22(28)34/h11-15,23,32-34H,6-10,16H2,1-5H3/t23-/m0/s1

> <INCHI_KEY>
XCYKAMMGHWDGSQ-QHCPKHFHSA-N

> <FORMULA>
C31H36O12

> <MOLECULAR_WEIGHT>
600.617

> <EXACT_MASS>
600.220676599

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
61.885843569981105

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S)-1-[5-(hydroxymethyl)-4-methoxy-2-oxo-2H-pyran-6-yl]heptyl 2-hydroxy-6-[2-hydroxy-4-methoxy-6-(methoxycarbonyl)phenoxy]-4-methylbenzoate

> <ALOGPS_LOGP>
4.42

> <JCHEM_LOGP>
5.692644743000001

> <ALOGPS_LOGS>
-5.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.52460485723612

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.097688212554752

> <JCHEM_PKA_STRONGEST_BASIC>
-2.836132421110464

> <JCHEM_POLAR_SURFACE_AREA>
167.28

> <JCHEM_REFRACTIVITY>
157.0596

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S)-1-[3-(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]heptyl 2-hydroxy-6-[2-hydroxy-4-methoxy-6-(methoxycarbonyl)phenoxy]-4-methylbenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 79 81  0  0  0  0  0  0  0  0999 V2000
   -6.6494   -1.0214    3.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7754   -0.4621    1.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1179   -1.2951    0.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6329   -1.4525    0.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9643   -0.0921    1.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4945   -0.1616    1.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7375   -0.9649    0.1894 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3695   -0.9066    0.6232 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2930   -2.0828    0.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3878   -3.1202    0.9193 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6761   -2.0558    1.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3676   -3.1795    1.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8269   -4.4422    1.8180 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7099   -3.1123    2.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3334   -1.8917    2.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7512   -1.7715    2.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6262   -0.7729    1.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3164   -0.8154    1.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113    0.3420    1.0851 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2851    1.5460    1.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2723    2.2798    2.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6106    1.8585    3.4428 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9437    3.5052    2.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6306    4.0115    1.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3031    5.2475    1.3829 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0085    5.7710    0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6343    3.2733    0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9738    2.0592    0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0056    1.3085   -1.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    0.2219   -1.3380 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6930    1.8127   -2.3016 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7573    1.1268   -3.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8913   -0.3494   -1.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4333    0.8441   -1.1989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6346    1.5112   -2.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1696    2.6714   -2.2399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2594    0.9471   -3.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6886   -0.2974   -3.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2934   -0.9117   -4.6486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4349   -0.3389   -5.9141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4877   -0.9886   -2.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8737   -2.3241   -2.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6037   -2.6763   -3.6368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7597   -0.6493    3.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6601   -2.1298    3.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5689   -0.7346    3.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4367    0.6095    1.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8673   -0.4269    1.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3460   -0.8569   -0.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5574   -2.3125    0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2218   -2.1249    0.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5217   -1.9087    1.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2564    0.5361    0.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3976    0.4271    1.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2786   -0.5446    2.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0947    0.8703    1.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0553   -2.0078    0.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9265   -4.7584    1.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2290   -4.0154    2.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3296   -2.5929    2.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8630   -1.9694    3.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2162   -0.8343    2.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0959    0.2231    1.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0989    1.0083    3.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9395    4.0877    3.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5880    6.6684    0.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3251    6.0605   -0.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6891    4.9914   -0.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694    3.6603   -0.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4515    0.2727   -3.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7578    0.7652   -3.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2287    1.7851   -4.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4379    1.5222   -4.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3401    0.7561   -5.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6978   -0.7677   -6.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4532   -0.6207   -6.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1360   -2.3326   -1.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5503   -3.0879   -1.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3025   -2.4196   -3.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
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 20 21  2  0
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 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
  7 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 38 41  1  0
 41 42  1  0
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 18 11  1  0
 28 20  1  0
 41 33  2  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
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  3 49  1  0
  3 50  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  0
  5 54  1  0
  6 55  1  0
  6 56  1  0
  7 57  1  6
 13 58  1  0
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 22 64  1  0
 23 65  1  0
 26 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 32 70  1  0
 32 71  1  0
 32 72  1  0
 37 73  1  0
 40 74  1  0
 40 75  1  0
 40 76  1  0
 42 77  1  0
 42 78  1  0
 43 79  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -6.649  -1.021   3.191  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.775  -0.462   1.810  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.118  -1.295   0.746  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.633  -1.452   0.994  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.964  -0.092   1.010  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.494  -0.162   1.248  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.738  -0.965   0.189  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.370  -0.907   0.623  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.293  -2.083   0.997  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.388  -3.120   0.919  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.676  -2.056   1.438  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.368  -3.180   1.814  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.827  -4.442   1.818  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.710  -3.112   2.230  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.333  -1.892   2.258  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.751  -1.772   2.690  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.626  -0.773   1.878  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.316  -0.815   1.469  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.611   0.342   1.085  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.285   1.546   1.122  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.272   2.280   2.298  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.611   1.859   3.443  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.944   3.505   2.375  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.631   4.011   1.292  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.303   5.247   1.383  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.008   5.771   0.276  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.634   3.273   0.135  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.974   2.059   0.046  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.006   1.309  -1.219  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.424   0.222  -1.338  0.00  0.00           O+0
HETATM   31  O   UNK     0       3.693   1.813  -2.302  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.757   1.127  -3.552  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.891  -0.349  -1.144  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.433   0.844  -1.199  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.635   1.511  -2.277  0.00  0.00           C+0
HETATM   36  O   UNK     0      -3.170   2.671  -2.240  0.00  0.00           O+0
HETATM   37  C   UNK     0      -2.259   0.947  -3.485  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.689  -0.297  -3.486  0.00  0.00           C+0
HETATM   39  O   UNK     0      -1.293  -0.912  -4.649  0.00  0.00           O+0
HETATM   40  C   UNK     0      -1.435  -0.339  -5.914  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.488  -0.989  -2.286  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.874  -2.324  -2.293  0.00  0.00           C+0
HETATM   43  O   UNK     0      -0.604  -2.676  -3.637  0.00  0.00           O+0
HETATM   44  H   UNK     0      -5.760  -0.649   3.736  0.00  0.00           H+0
HETATM   45  H   UNK     0      -6.660  -2.130   3.110  0.00  0.00           H+0
HETATM   46  H   UNK     0      -7.569  -0.735   3.762  0.00  0.00           H+0
HETATM   47  H   UNK     0      -6.437   0.610   1.751  0.00  0.00           H+0
HETATM   48  H   UNK     0      -7.867  -0.427   1.550  0.00  0.00           H+0
HETATM   49  H   UNK     0      -6.346  -0.857  -0.230  0.00  0.00           H+0
HETATM   50  H   UNK     0      -6.557  -2.313   0.817  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.222  -2.125   0.235  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.522  -1.909   1.988  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.256   0.536   0.162  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.398   0.427   1.920  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.279  -0.545   2.248  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.095   0.870   1.180  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.055  -2.008   0.177  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.927  -4.758   1.579  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.229  -4.015   2.521  0.00  0.00           H+0
HETATM   60  H   UNK     0       6.330  -2.593   2.176  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.863  -1.969   3.774  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.216  -0.834   2.361  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.096   0.223   1.889  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.099   1.008   3.515  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.939   4.088   3.290  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.588   6.668   0.541  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.325   6.061  -0.559  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.689   4.991  -0.171  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.169   3.660  -0.717  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.452   0.273  -3.401  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.758   0.765  -3.868  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.229   1.785  -4.308  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.438   1.522  -4.389  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.340   0.756  -5.896  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.698  -0.768  -6.644  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.453  -0.621  -6.295  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.136  -2.333  -1.807  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.550  -3.088  -1.895  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.303  -2.420  -3.860  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    1    3   47   48                                             
CONECT    3    2    4   49   50                                             
CONECT    4    3    5   51   52                                             
CONECT    5    4    6   53   54                                             
CONECT    6    5    7   55   56                                             
CONECT    7    6    8   33   57                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   18                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12   58                                                       
CONECT   14   12   15   59                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   60   61   62                                             
CONECT   17   15   18   63                                                  
CONECT   18   17   19   11                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   28                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   64                                                       
CONECT   23   21   24   65                                                  
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25   66   67   68                                             
CONECT   27   24   28   69                                                  
CONECT   28   27   29   20                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   70   71   72                                             
CONECT   33    7   34   41                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   73                                                  
CONECT   38   37   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39   74   75   76                                             
CONECT   41   38   42   33                                                  
CONECT   42   41   43   77   78                                             
CONECT   43   42   79                                                       
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    2                                                            
CONECT   48    2                                                            
CONECT   49    3                                                            
CONECT   50    3                                                            
CONECT   51    4                                                            
CONECT   52    4                                                            
CONECT   53    5                                                            
CONECT   54    5                                                            
CONECT   55    6                                                            
CONECT   56    6                                                            
CONECT   57    7                                                            
CONECT   58   13                                                            
CONECT   59   14                                                            
CONECT   60   16                                                            
CONECT   61   16                                                            
CONECT   62   16                                                            
CONECT   63   17                                                            
CONECT   64   22                                                            
CONECT   65   23                                                            
CONECT   66   26                                                            
CONECT   67   26                                                            
CONECT   68   26                                                            
CONECT   69   27                                                            
CONECT   70   32                                                            
CONECT   71   32                                                            
CONECT   72   32                                                            
CONECT   73   37                                                            
CONECT   74   40                                                            
CONECT   75   40                                                            
CONECT   76   40                                                            
CONECT   77   42                                                            
CONECT   78   42                                                            
CONECT   79   43                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  162    0
END

RDKit          3D

79 81  0  0  0  0  0  0  0  0999 V2000
   -6.6494   -1.0214    3.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7754   -0.4621    1.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1179   -1.2951    0.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6329   -1.4525    0.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9643   -0.0921    1.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4945   -0.1616    1.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7375   -0.9649    0.1894 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3695   -0.9066    0.6232 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2930   -2.0828    0.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3878   -3.1202    0.9193 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6761   -2.0558    1.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3676   -3.1795    1.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8269   -4.4422    1.8180 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7099   -3.1123    2.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3334   -1.8917    2.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7512   -1.7715    2.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6262   -0.7729    1.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3164   -0.8154    1.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113    0.3420    1.0851 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2851    1.5460    1.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2723    2.2798    2.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6106    1.8585    3.4428 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9437    3.5052    2.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6306    4.0115    1.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3031    5.2475    1.3829 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0085    5.7710    0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6343    3.2733    0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9738    2.0592    0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0056    1.3085   -1.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    0.2219   -1.3380 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6930    1.8127   -2.3016 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7573    1.1268   -3.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8913   -0.3494   -1.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4333    0.8441   -1.1989 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8630   -1.9694    3.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2162   -0.8343    2.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0959    0.2231    1.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0989    1.0083    3.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9395    4.0877    3.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5880    6.6684    0.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6891    4.9914   -0.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(1S)-1-[5-(Hydroxymethyl)-4-methoxy-2-oxo-2H-pyran-6-yl]heptyl 2-hydroxy-6-[2-hydroxy-4-methoxy-6-(methoxycarbonyl)phenoxy]-4-methylbenzoic acid	Generator

Chemical Formula

C₃₁H₃₆O₁₂

Average Mass

600.6170 Da

Monoisotopic Mass

600.22068 Da

IUPAC Name

(1S)-1-[5-(hydroxymethyl)-4-methoxy-2-oxo-2H-pyran-6-yl]heptyl 2-hydroxy-6-[2-hydroxy-4-methoxy-6-(methoxycarbonyl)phenoxy]-4-methylbenzoate

Traditional Name

(1S)-1-[3-(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]heptyl 2-hydroxy-6-[2-hydroxy-4-methoxy-6-(methoxycarbonyl)phenoxy]-4-methylbenzoate

CAS Registry Number

Not Available

SMILES

CCCCCC[C@H](OC(=O)C1=C(O)C=C(C)C=C1OC1=C(O)C=C(OC)C=C1C(=O)OC)C1=C(CO)C(OC)=CC(=O)O1

InChI Identifier

InChI=1S/C31H36O12/c1-6-7-8-9-10-23(29-20(16-32)24(39-4)15-26(35)43-29)42-31(37)27-21(33)11-17(2)12-25(27)41-28-19(30(36)40-5)13-18(38-3)14-22(28)34/h11-15,23,32-34H,6-10,16H2,1-5H3/t23-/m0/s1

InChI Key

XCYKAMMGHWDGSQ-QHCPKHFHSA-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
Pestalotiopsis fici	NPAtlas	27015125

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	4.42	ALOGPS
logP	5.69	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	8.1	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	167.28 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	157.06 m³·mol⁻¹	ChemAxon
Polarizability	61.89 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA010159

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78441116

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585903

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Pestaloficiol T (NP0015315)

MOL for NP0015315 (Pestaloficiol T)

3D MOL for NP0015315 (Pestaloficiol T)

3D SDF for NP0015315 (Pestaloficiol T)

3D-SDF for NP0015315 (Pestaloficiol T)

PDB for NP0015315 (Pestaloficiol T)

3D PDB for NP0015315 (Pestaloficiol T)

SMILES for NP0015315 (Pestaloficiol T)

INCHI for NP0015315 (Pestaloficiol T)

Structure for NP0015315 (Pestaloficiol T)

3D Structure for NP0015315 (Pestaloficiol T)