NP-MRD: Showing NP-Card for trichinenlide A (NP0043745)

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Record Information

Version

1.0

Created at

2021-06-21 01:04:09 UTC

Updated at

2021-06-30 00:19:37 UTC

NP-MRD ID

NP0043745

Secondary Accession Numbers

None

Natural Product Identification

Common Name

trichinenlide A

Provided By

JEOL Database JEOL Logo

Description

trichinenlide A is found in Trichilia sinensis. It was first documented in 2013 (Xu, J. -B., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212103043D          

 80 85  0  0  0  0            999 V2000
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M  END

     RDKit          3D

 80 85  0  0  0  0  0  0  0  0999 V2000
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   -2.2504    1.3106   -0.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0390    4.4977   -2.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1691    3.4894   -3.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0442    0.1702   -2.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7164   -1.5472   -2.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5411   -3.0932   -2.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3001   -2.5202   -3.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0
 11 21  1  0
 24 25  1  0
 23 29  1  0
 27 26  1  0
 26 25  1  0
 27 29  1  0
 42 43  2  0
 21 42  1  0
 11 12  1  0
 42 40  1  0
 12 13  1  0
 40 24  1  0
 27 34  1  0
 29 30  1  0
 30 31  1  0
 31 33  1  0
 33 34  1  0
 13 15  1  0
 34 35  1  0
 27 28  1  6
 13 14  2  0
 29 71  1  6
 21 22  1  0
 24 63  1  6
 15 16  2  0
 21 61  1  1
 23 22  2  0
  8  9  1  1
 16 17  1  0
  8 10  1  0
  7  8  1  0
  7 49  1  6
 17 18  2  0
 31 32  2  0
 35 39  2  0
  7  5  1  0
 18 19  1  0
  7 40  1  0
 19 20  2  0
 39 38  1  0
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 37 36  2  0
 36 35  1  0
 20 15  1  0
  3  4  2  0
 24 23  1  0
  3  2  1  0
  5  3  1  0
  2  1  1  0
  8 11  1  0
 40 41  1  6
 11 56  1  1
 22 62  1  0
  5 47  1  1
  6 48  1  0
 16 57  1  0
 17 58  1  0
 18 59  1  0
 20 60  1  0
 26 66  1  0
 26 67  1  0
 25 64  1  0
 25 65  1  0
 30 72  1  0
 30 73  1  0
 34 74  1  1
 28 68  1  0
 28 69  1  0
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  9 50  1  0
  9 51  1  0
  9 52  1  0
 10 53  1  0
 10 54  1  0
 10 55  1  0
 39 77  1  0
 37 76  1  0
 36 75  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
 41 78  1  0
 41 79  1  0
 41 80  1  0
M  END


  Mrv1652306212103043D          

 80 85  0  0  0  0            999 V2000
   -0.5747   -5.2206   -3.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5646   -4.5155   -2.6105 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5363   -4.7562   -1.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4501   -5.5181   -2.1429 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4696   -4.0041   -0.5050 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6560   -4.1016    0.2687 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0384   -2.4955   -0.5745 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5533   -2.0102    0.8478 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2395   -3.1574    1.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7239   -1.0224    0.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5592   -1.4239    1.7814 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0780   -0.7026    2.8663 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5971   -0.6210    4.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6545   -1.1678    4.2968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1365    0.2452    4.9807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1466    1.1287    4.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7670    1.9246    5.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3561    1.8075    6.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3817    0.9659    7.2800 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2121    0.2077    6.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5643   -0.4970    1.0943 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9968    0.8022    0.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6581    1.0172   -0.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601   -0.1206   -1.7379 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4850   -0.1626   -2.6384 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7320    1.1906   -3.3073 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9091    2.3680   -2.3106 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9079    3.6716   -3.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2981    2.3947   -1.3166 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0919    3.5160   -0.2965 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2357    3.4061    0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3709    3.5698    1.6031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2955    3.2613   -0.4306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2223    2.2686   -1.4770 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4902    2.3158   -2.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2519    3.4641   -2.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3299    3.0073   -3.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2969    1.6547   -3.4696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1934    1.2410   -2.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1897   -1.5479   -1.1881 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9670   -2.2238   -2.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1761   -1.2341   -0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3789   -1.4807   -0.1296 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2868   -4.9332   -4.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5859   -6.3011   -3.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4867   -4.9460   -4.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822   -4.6001    0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1555   -4.8756   -0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7992   -2.4685   -1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7380   -2.7742    2.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0060   -3.6611    1.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5201   -3.9031    2.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2606   -0.8064    1.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3955   -0.0674    0.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4615   -1.4302   -0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1183   -2.2739    2.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4471    1.2222    3.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5466    2.6261    5.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8100    2.4086    7.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9992   -0.4493    6.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3723   -0.2393    1.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9507    1.5890    1.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863    0.2158   -2.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3763   -0.4588   -2.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3515   -0.9123   -3.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5981    1.1084   -3.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1228    1.4032   -3.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1902    4.5514   -2.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0828    3.8611   -3.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6081    3.6031   -3.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1925    2.6729   -1.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1292    4.5008   -0.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8913    3.5359    0.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2504    1.3106   -0.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0390    4.4977   -2.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1691    3.4894   -3.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0442    0.1702   -2.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7164   -1.5472   -2.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5411   -3.0932   -2.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3001   -2.5202   -3.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
 11 21  1  0  0  0  0
 24 25  1  0  0  0  0
 23 29  1  0  0  0  0
 27 26  1  0  0  0  0
 26 25  1  0  0  0  0
 27 29  1  0  0  0  0
 42 43  2  0  0  0  0
 21 42  1  0  0  0  0
 11 12  1  0  0  0  0
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 40 24  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 13 15  1  0  0  0  0
 34 35  1  0  0  0  0
 27 28  1  6  0  0  0
 13 14  2  0  0  0  0
 29 71  1  6  0  0  0
 21 22  1  0  0  0  0
 24 63  1  6  0  0  0
 15 16  2  0  0  0  0
 21 61  1  1  0  0  0
 23 22  2  0  0  0  0
  8  9  1  1  0  0  0
 16 17  1  0  0  0  0
  8 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 49  1  6  0  0  0
 17 18  2  0  0  0  0
 31 32  2  0  0  0  0
 35 39  2  0  0  0  0
  7  5  1  0  0  0  0
 18 19  1  0  0  0  0
  7 40  1  0  0  0  0
 19 20  2  0  0  0  0
 39 38  1  0  0  0  0
 38 37  1  0  0  0  0
 37 36  2  0  0  0  0
 36 35  1  0  0  0  0
 20 15  1  0  0  0  0
  3  4  2  0  0  0  0
 24 23  1  0  0  0  0
  3  2  1  0  0  0  0
  5  3  1  0  0  0  0
  2  1  1  0  0  0  0
  8 11  1  0  0  0  0
 40 41  1  6  0  0  0
 11 56  1  1  0  0  0
 22 62  1  0  0  0  0
  5 47  1  1  0  0  0
  6 48  1  0  0  0  0
 16 57  1  0  0  0  0
 17 58  1  0  0  0  0
 18 59  1  0  0  0  0
 20 60  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 34 74  1  1  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
  9 50  1  0  0  0  0
  9 51  1  0  0  0  0
  9 52  1  0  0  0  0
 10 53  1  0  0  0  0
 10 54  1  0  0  0  0
 10 55  1  0  0  0  0
 39 77  1  0  0  0  0
 37 76  1  0  0  0  0
 36 75  1  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
 41 78  1  0  0  0  0
 41 79  1  0  0  0  0
 41 80  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043745

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C(=O)OC([H])([H])[H])[C@]1([H])[C@@]2(C(=O)[C@@]([H])(C([H])=C3[C@]2([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[C@@]32[H])C2=C([H])OC([H])=C2[H])[C@@]([H])(OC(=O)C2=C([H])C([H])=C([H])N=C2[H])C1(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H37NO9/c1-31(2)25(24(36)30(39)40-5)33(4)21-8-10-32(3)22(14-23(35)42-27(32)18-9-12-41-16-18)19(21)13-20(26(33)37)28(31)43-29(38)17-7-6-11-34-15-17/h6-7,9,11-13,15-16,20-22,24-25,27-28,36H,8,10,14H2,1-5H3/t20-,21+,22+,24+,25+,27+,28-,32-,33-/m1/s1

> <INCHI_KEY>
MHJAURKLUNWSTN-IBFSWSCBSA-N

> <FORMULA>
C33H37NO9

> <MOLECULAR_WEIGHT>
591.657

> <EXACT_MASS>
591.246831775

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
60.89042930940275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,5R,6R,10S,13S,14R,16S)-6-(furan-3-yl)-16-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0^{2,11}.0^{5,10}]heptadec-11-en-14-yl pyridine-3-carboxylate

> <ALOGPS_LOGP>
3.73

> <JCHEM_LOGP>
3.5654098053333354

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.824557036166205

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.39762162778823

> <JCHEM_PKA_STRONGEST_BASIC>
3.240565258215948

> <JCHEM_POLAR_SURFACE_AREA>
142.23000000000002

> <JCHEM_REFRACTIVITY>
152.01019999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,5R,6R,10S,13S,14R,16S)-6-(furan-3-yl)-16-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0^{2,11}.0^{5,10}]heptadec-11-en-14-yl pyridine-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 80 85  0  0  0  0  0  0  0  0999 V2000
   -0.5747   -5.2206   -3.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5646   -4.5155   -2.6105 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5363   -4.7562   -1.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4501   -5.5181   -2.1429 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4696   -4.0041   -0.5050 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6560   -4.1016    0.2687 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0384   -2.4955   -0.5745 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5533   -2.0102    0.8478 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2395   -3.1574    1.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7239   -1.0224    0.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5592   -1.4239    1.7814 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0780   -0.7026    2.8663 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5971   -0.6210    4.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6545   -1.1678    4.2968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1365    0.2452    4.9807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1466    1.1287    4.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7670    1.9246    5.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3561    1.8075    6.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3817    0.9659    7.2800 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2121    0.2077    6.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5643   -0.4970    1.0943 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9968    0.8022    0.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7601   -0.1206   -1.7379 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.2223    2.2686   -1.4770 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4902    2.3158   -2.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2519    3.4641   -2.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2969    1.6547   -3.4696 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1897   -1.5479   -1.1881 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9670   -2.2238   -2.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3789   -1.4807   -0.1296 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7992   -2.4685   -1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7380   -2.7742    2.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0060   -3.6611    1.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5201   -3.9031    2.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2606   -0.8064    1.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3955   -0.0674    0.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4615   -1.4302   -0.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1183   -2.2739    2.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4471    1.2222    3.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5466    2.6261    5.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8100    2.4086    7.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3723   -0.2393    1.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5863    0.2158   -2.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3763   -0.4588   -2.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3515   -0.9123   -3.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5981    1.1084   -3.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1228    1.4032   -3.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1902    4.5514   -2.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0828    3.8611   -3.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6081    3.6031   -3.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1925    2.6729   -1.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1292    4.5008   -0.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8913    3.5359    0.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2504    1.3106   -0.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0390    4.4977   -2.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1691    3.4894   -3.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0442    0.1702   -2.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7164   -1.5472   -2.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5411   -3.0932   -2.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3001   -2.5202   -3.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0
 11 21  1  0
 24 25  1  0
 23 29  1  0
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  8  9  1  1
 16 17  1  0
  8 10  1  0
  7  8  1  0
  7 49  1  6
 17 18  2  0
 31 32  2  0
 35 39  2  0
  7  5  1  0
 18 19  1  0
  7 40  1  0
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  9 50  1  0
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  1 44  1  0
  1 45  1  0
  1 46  1  0
 41 78  1  0
 41 79  1  0
 41 80  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.575  -5.221  -3.853  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.565  -4.516  -2.611  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.536  -4.756  -1.849  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.450  -5.518  -2.143  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.470  -4.004  -0.505  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.656  -4.102   0.269  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.038  -2.495  -0.575  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.553  -2.010   0.848  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.240  -3.157   1.654  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.724  -1.022   0.632  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.559  -1.424   1.781  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.078  -0.703   2.866  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.597  -0.621   4.037  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.655  -1.168   4.297  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.137   0.245   4.981  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.147   1.129   4.590  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.767   1.925   5.551  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.356   1.808   6.869  0.00  0.00           C+0
HETATM   19  N   UNK     0      -0.382   0.966   7.280  0.00  0.00           N+0
HETATM   20  C   UNK     0       0.212   0.208   6.324  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.564  -0.497   1.094  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.997   0.802   0.566  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.658   1.017  -0.722  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.760  -0.121  -1.738  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.485  -0.163  -2.638  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.732   1.191  -3.307  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.909   2.368  -2.311  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.908   3.672  -3.156  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.298   2.395  -1.317  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.092   3.516  -0.297  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.236   3.406   0.396  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.371   3.570   1.603  0.00  0.00           O+0
HETATM   33  O   UNK     0      -2.296   3.261  -0.431  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.222   2.269  -1.477  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.490   2.316  -2.288  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.252   3.464  -2.659  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.330   3.007  -3.378  0.00  0.00           C+0
HETATM   38  O   UNK     0      -5.297   1.655  -3.470  0.00  0.00           O+0
HETATM   39  C   UNK     0      -4.193   1.241  -2.799  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.190  -1.548  -1.188  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.967  -2.224  -2.348  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.176  -1.234  -0.069  0.00  0.00           C+0
HETATM   43  O   UNK     0       3.379  -1.481  -0.130  0.00  0.00           O+0
HETATM   44  H   UNK     0       0.287  -4.933  -4.464  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.586  -6.301  -3.680  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.487  -4.946  -4.390  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.282  -4.600   0.018  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.155  -4.876  -0.063  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.799  -2.469  -1.281  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.738  -2.774   2.553  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.006  -3.661   1.054  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.520  -3.903   2.009  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.261  -0.806   1.564  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.395  -0.067   0.252  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.462  -1.430  -0.069  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.118  -2.274   2.197  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.447   1.222   3.549  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.547   2.626   5.273  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.810   2.409   7.653  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.999  -0.449   6.687  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.372  -0.239   1.790  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.951   1.589   1.315  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.586   0.216  -2.386  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.376  -0.459  -2.081  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.352  -0.912  -3.427  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.598   1.108  -3.974  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.123   1.403  -3.965  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.190   4.551  -2.570  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.083   3.861  -3.585  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.608   3.603  -3.996  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.192   2.673  -1.896  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.129   4.501  -0.776  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.891   3.536   0.451  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.250   1.311  -0.956  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.039   4.498  -2.422  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.169   3.489  -3.861  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.044   0.170  -2.774  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.716  -1.547  -2.778  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.541  -3.093  -2.016  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.300  -2.520  -3.162  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    3    1                                                       
CONECT    3    4    2    5                                                  
CONECT    4    3                                                            
CONECT    5    6    7    3   47                                             
CONECT    6    5   48                                                       
CONECT    7    8   49    5   40                                             
CONECT    8    9   10    7   11                                             
CONECT    9    8   50   51   52                                             
CONECT   10    8   53   54   55                                             
CONECT   11   21   12    8   56                                             
CONECT   12   11   13                                                       
CONECT   13   12   15   14                                                  
CONECT   14   13                                                            
CONECT   15   13   16   20                                                  
CONECT   16   15   17   57                                                  
CONECT   17   16   18   58                                                  
CONECT   18   17   19   59                                                  
CONECT   19   18   20                                                       
CONECT   20   19   15   60                                                  
CONECT   21   11   42   22   61                                             
CONECT   22   21   23   62                                                  
CONECT   23   29   22   24                                                  
CONECT   24   25   40   63   23                                             
CONECT   25   24   26   64   65                                             
CONECT   26   27   25   66   67                                             
CONECT   27   26   29   34   28                                             
CONECT   28   27   68   69   70                                             
CONECT   29   23   27   30   71                                             
CONECT   30   29   31   72   73                                             
CONECT   31   30   33   32                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   27   33   35   74                                             
CONECT   35   34   39   36                                                  
CONECT   36   37   35   75                                                  
CONECT   37   38   36   76                                                  
CONECT   38   39   37                                                       
CONECT   39   35   38   77                                                  
CONECT   40   42   24    7   41                                             
CONECT   41   40   78   79   80                                             
CONECT   42   43   21   40                                                  
CONECT   43   42                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    5                                                            
CONECT   48    6                                                            
CONECT   49    7                                                            
CONECT   50    9                                                            
CONECT   51    9                                                            
CONECT   52    9                                                            
CONECT   53   10                                                            
CONECT   54   10                                                            
CONECT   55   10                                                            
CONECT   56   11                                                            
CONECT   57   16                                                            
CONECT   58   17                                                            
CONECT   59   18                                                            
CONECT   60   20                                                            
CONECT   61   21                                                            
CONECT   62   22                                                            
CONECT   63   24                                                            
CONECT   64   25                                                            
CONECT   65   25                                                            
CONECT   66   26                                                            
CONECT   67   26                                                            
CONECT   68   28                                                            
CONECT   69   28                                                            
CONECT   70   28                                                            
CONECT   71   29                                                            
CONECT   72   30                                                            
CONECT   73   30                                                            
CONECT   74   34                                                            
CONECT   75   36                                                            
CONECT   76   37                                                            
CONECT   77   39                                                            
CONECT   78   41                                                            
CONECT   79   41                                                            
CONECT   80   41                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  170    0
END

RDKit          3D

80 85  0  0  0  0  0  0  0  0999 V2000
   -0.5747   -5.2206   -3.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5646   -4.5155   -2.6105 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5363   -4.7562   -1.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4501   -5.5181   -2.1429 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4696   -4.0041   -0.5050 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6560   -4.1016    0.2687 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0384   -2.4955   -0.5745 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5533   -2.0102    0.8478 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2395   -3.1574    1.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7239   -1.0224    0.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₃₇NO₉

Average Mass

591.6570 Da

Monoisotopic Mass

591.24683 Da

IUPAC Name

(1R,2S,5R,6R,10S,13S,14R,16S)-6-(furan-3-yl)-16-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.0^{2,11}.0^{5,10}]heptadec-11-en-14-yl pyridine-3-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@]([H])(C(=O)OC([H])([H])[H])[C@]1([H])[C@@]2(C(=O)[C@@]([H])(C([H])=C3[C@]2([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[C@@]32[H])C2=C([H])OC([H])=C2[H])[C@@]([H])(OC(=O)C2=C([H])C([H])=C([H])N=C2[H])C1(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C33H37NO9/c1-31(2)25(24(36)30(39)40-5)33(4)21-8-10-32(3)22(14-23(35)42-27(32)18-9-12-41-16-18)19(21)13-20(26(33)37)28(31)43-29(38)17-7-6-11-34-15-17/h6-7,9,11-13,15-16,20-22,24-25,27-28,36H,8,10,14H2,1-5H3/t20-,21+,22+,24+,25+,27+,28-,32-,33-/m1/s1

InChI Key

MHJAURKLUNWSTN-IBFSWSCBSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Trichilia sinensis	JEOL database	Xu, J. -B., et al, J. Nat. Prod. 76, 1872 (2013)

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	3.73	ALOGPS
logP	3.57	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	12.4	ChemAxon
pKa (Strongest Basic)	3.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	142.23 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	152.01 m³·mol⁻¹	ChemAxon
Polarizability	60.89 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Xu, J. -B., et al. (2013). Xu, J. -B., et al, J. Nat. Prod. 76, 1872 (2013). J. Nat. Prod..

Showing NP-Card for trichinenlide A (NP0043745)

MOL for NP0043745 (trichinenlide A)

3D MOL for NP0043745 (trichinenlide A)

3D SDF for NP0043745 (trichinenlide A)

3D-SDF for NP0043745 (trichinenlide A)

PDB for NP0043745 (trichinenlide A)

3D PDB for NP0043745 (trichinenlide A)

SMILES for NP0043745 (trichinenlide A)

INCHI for NP0043745 (trichinenlide A)

Structure for NP0043745 (trichinenlide A)

3D Structure for NP0043745 (trichinenlide A)