Np mrd loader

Showing NP-Card for alstrostine A (NP0041700)

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Record Information
Version2.0
Created at2021-06-20 23:33:18 UTC
Updated at2021-06-30 00:16:22 UTC
NP-MRD IDNP0041700
Secondary Accession NumbersNone
Natural Product Identification
Common Namealstrostine A
Provided ByJEOL DatabaseJEOL Logo
Description alstrostine A is found in Chassalia curviflora var. ophioxyloides. alstrostine A was first documented in 2012 (Schinnerl, J., et al.).
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0041700 (alstrostine A)


  Mrv1652306212101333D          

121128  0  0  0  0            999 V2000
   -3.5683   -1.5932   -3.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980   -1.4796   -2.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8477   -1.2303   -1.4690 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1700    0.2519   -1.1179 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3404    1.3604   -1.8602 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8194    1.5134   -1.5531 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1276    2.5599   -2.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4504    2.2106   -3.8501 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4048    1.2816   -4.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5726    1.8743   -5.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8334    3.0674   -5.3512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2986    0.9244   -6.0140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4525    1.4303   -6.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0555   -0.0018   -4.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0297   -0.6279   -4.2924 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9036    0.1520   -3.4562 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2303   -0.3673   -3.6102 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4416   -1.5210   -2.7901 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5703   -1.1250   -1.4253 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8193   -2.2435   -0.5502 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8499   -1.7414    0.8986 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5540   -1.2714    1.2795 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1437   -2.9232   -0.9249 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4016   -4.0655   -0.1054 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0995   -3.3558   -2.3916 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3813   -3.8930   -2.7602 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7447   -2.1721   -3.2849 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.1729    4.1618   -0.7051 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5569    5.0505    0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5515    4.6631    1.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1948    3.5853    2.6667 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5699    2.1230    1.8425 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6032    1.4383    0.4769 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.8530    3.2207    0.1892 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.7033   -0.5452    1.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for NP0041700 (alstrostine A)

     RDKit          3D

121128  0  0  0  0  0  0  0  0999 V2000
   -3.5683   -1.5932   -3.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980   -1.4796   -2.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8477   -1.2303   -1.4690 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1700    0.2519   -1.1179 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3404    1.3604   -1.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8194    1.5134   -1.5531 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1276    2.5599   -2.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4504    2.2106   -3.8501 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4048    1.2816   -4.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5726    1.8743   -5.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8334    3.0674   -5.3512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2986    0.9244   -6.0140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4525    1.4303   -6.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0555   -0.0018   -4.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0297   -0.6279   -4.2924 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9036    0.1520   -3.4562 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2303   -0.3673   -3.6102 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0041700 (alstrostine A)


  Mrv1652306212101333D          

121128  0  0  0  0            999 V2000
   -3.5683   -1.5932   -3.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980   -1.4796   -2.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8477   -1.2303   -1.4690 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1700    0.2519   -1.1179 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3404    1.3604   -1.8602 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8194    1.5134   -1.5531 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1276    2.5599   -2.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4504    2.2106   -3.8501 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4048    1.2816   -4.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5726    1.8743   -5.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8334    3.0674   -5.3512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2986    0.9244   -6.0140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4525    1.4303   -6.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0555   -0.0018   -4.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0297   -0.6279   -4.2924 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9036    0.1520   -3.4562 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.8839    2.4661   -3.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8184    3.2776   -3.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1045    3.8058   -1.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1729    4.1618   -0.7051 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5569    5.0505    0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2423    3.4023    1.6229 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1948    3.5853    2.6667 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5699    2.1230    1.8425 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6032    1.4383    0.4769 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6953    1.7815   -0.1052 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8530    3.2207    0.1892 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.7967    1.5769    1.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4041    2.0346    2.0961 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7258   -1.7909   -0.5531 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.2086   -3.6328   -0.5587 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1736   -4.0748    0.7971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9827   -5.2166    1.1012 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3285   -4.8142    1.7153 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0490   -5.9796    2.1224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1812   -6.1859   -0.0774 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3931   -7.5298    0.3756 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0656   -6.1365   -0.9473 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0052   -7.1138   -1.9970 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1976   -4.7443   -1.5643 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5512   -4.5820   -2.0343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6173   -1.4888   -3.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3296   -1.7994   -4.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5662   -1.6223   -3.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7482   -1.8144   -1.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2013    0.3998   -1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4785    1.2007   -2.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8319    2.3260   -1.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3597    0.5455   -1.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5200    3.1538   -4.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1395    1.8949   -5.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1613    2.1418   -7.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9642    0.5880   -7.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6006   -0.7059   -5.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5834    0.0378   -2.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5986   -2.2121   -2.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9839   -2.9461   -0.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5483   -0.9055    1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1293   -2.5425    1.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5916   -1.1040    2.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9807   -2.2285   -0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1299   -4.5418   -0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3856   -4.1769   -2.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3465   -3.9778   -3.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5639   -1.4420   -3.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2540   -1.8736   -5.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2677    1.6930   -4.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8184    2.3718   -1.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9424    3.4091   -4.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4881    3.8300   -2.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6399    4.5531   -2.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2999    6.4762   -1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5319    7.7855    0.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4868    7.1046    2.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.0808    3.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9107    2.9276    2.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5824    2.3113    2.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0665    1.4703    2.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7103    0.3564    0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4469    1.8141   -0.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9187    3.4792    0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6315    4.0678    0.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8491    3.0714    1.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1537    3.6049    0.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7455   -0.4839    2.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5190   -2.8185   -0.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9573   -6.3963   -0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7298   -5.3925   -2.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0041700

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])OC([H])=C(C(=O)OC([H])([H])[H])[C@@]([H])(C3=C([H])N4C5=C(C([H])=C([H])C([H])=C5[H])[C@]5(O[H])C([H])([H])C([H])([H])N([C@]45[H])[C@@]3([H])C([H])([H])[C@]3([H])C(=C([H])O[C@@]([H])(O[C@@]4([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]4([H])O[H])[C@]3([H])C([H])=C([H])[H])C(=O)OC([H])([H])[H])[C@@]2([H])C([H])=C([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C44H56N2O19/c1-5-19-21(23(37(55)58-3)17-60-39(19)64-41-35(53)33(51)31(49)28(15-47)62-41)13-27-22(14-46-26-10-8-7-9-25(26)44(57)11-12-45(27)43(44)46)30-20(6-2)40(61-18-24(30)38(56)59-4)65-42-36(54)34(52)32(50)29(16-48)63-42/h5-10,14,17-21,27-36,39-43,47-54,57H,1-2,11-13,15-16H2,3-4H3/t19-,20-,21+,27+,28+,29-,30-,31+,32-,33-,34+,35+,36-,39+,40+,41-,42+,43-,44-/m1/s1

> <INCHI_KEY>
UXGARCYXCABPFH-NDVHZQCTSA-N

> <FORMULA>
C44H56N2O19

> <MOLECULAR_WEIGHT>
916.927

> <EXACT_MASS>
916.347727591

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
121

> <JCHEM_AVERAGE_POLARIZABILITY>
90.89477830346607

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2S,3R,4R)-3-ethenyl-4-[(8R,12S,15R)-12-{[(2S,3R,4S)-3-ethenyl-5-(methoxycarbonyl)-2-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]methyl}-8-hydroxy-1,11-diazatetracyclo[6.6.1.0^{2,7}.0^{11,15}]pentadeca-2(7),3,5,13-tetraen-13-yl]-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate

> <ALOGPS_LOGP>
-0.15

> <JCHEM_LOGP>
-1.3465680260000017

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.364916445437668

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.87586593716101

> <JCHEM_PKA_STRONGEST_BASIC>
7.401003374399282

> <JCHEM_POLAR_SURFACE_AREA>
296.53000000000003

> <JCHEM_REFRACTIVITY>
221.0011000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.77e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (4R,5R,6S)-5-ethenyl-4-[(8R,12S,15R)-12-{[(2S,3R,4S)-3-ethenyl-5-(methoxycarbonyl)-2-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]methyl}-8-hydroxy-1,11-diazatetracyclo[6.6.1.0^{2,7}.0^{11,15}]pentadeca-2(7),3,5,13-tetraen-13-yl]-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydro-4H-pyran-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0041700 (alstrostine A)

     RDKit          3D

121128  0  0  0  0  0  0  0  0999 V2000
   -3.5683   -1.5932   -3.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980   -1.4796   -2.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8477   -1.2303   -1.4690 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1700    0.2519   -1.1179 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3404    1.3604   -1.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8194    1.5134   -1.5531 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1276    2.5599   -2.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4504    2.2106   -3.8501 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4048    1.2816   -4.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5726    1.8743   -5.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8334    3.0674   -5.3512 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2986    0.9244   -6.0140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4525    1.4303   -6.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0555   -0.0018   -4.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0297   -0.6279   -4.2924 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9036    0.1520   -3.4562 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2303   -0.3673   -3.6102 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4416   -1.5210   -2.7901 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5703   -1.1250   -1.4253 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8193   -2.2435   -0.5502 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8499   -1.7414    0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5540   -1.2714    1.2795 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1437   -2.9232   -0.9249 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4016   -4.0655   -0.1054 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0995   -3.3558   -2.3916 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3813   -3.8930   -2.7602 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7447   -2.1721   -3.2849 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6304   -2.6297   -4.6424 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9108    1.6482   -3.8467 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8839    2.4661   -3.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8184    3.2776   -3.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1045    3.8058   -1.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1729    4.1618   -0.7051 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5569    5.0505    0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2783    6.1648   -0.2924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9716    6.9026    0.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9473    6.5176    2.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2348    5.3869    2.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5515    4.6631    1.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0041700 (alstrostine A)

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      -3.568  -1.593  -3.857  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.598  -1.480  -2.941  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.848  -1.230  -1.469  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.170   0.252  -1.118  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.340   1.360  -1.860  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.819   1.513  -1.553  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.128   2.560  -2.464  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.450   2.211  -3.850  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.405   1.282  -4.666  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.573   1.874  -5.373  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.833   3.067  -5.351  0.00  0.00           O+0
HETATM   12  O   UNK     0      -2.299   0.924  -6.014  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.453   1.430  -6.687  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.056  -0.002  -4.840  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.030  -0.628  -4.292  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.904   0.152  -3.456  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.230  -0.367  -3.610  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.442  -1.521  -2.790  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.570  -1.125  -1.425  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.819  -2.244  -0.550  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.850  -1.741   0.899  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.554  -1.271   1.280  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.144  -2.923  -0.925  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.402  -4.066  -0.105  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.099  -3.356  -2.392  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.381  -3.893  -2.760  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.745  -2.172  -3.285  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.630  -2.630  -4.642  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.911   1.648  -3.847  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.884   2.466  -3.015  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.818   3.278  -3.528  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.105   3.806  -1.995  0.00  0.00           C+0
HETATM   33  N   UNK     0      -0.173   4.162  -0.705  0.00  0.00           N+0
HETATM   34  C   UNK     0       0.557   5.051   0.106  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.278   6.165  -0.292  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.972   6.903   0.673  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.947   6.518   2.021  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.235   5.387   2.419  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.552   4.663   1.452  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.242   3.402   1.623  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.195   3.585   2.667  0.00  0.00           O+0
HETATM   42  C   UNK     0       0.570   2.123   1.843  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.603   1.438   0.477  0.00  0.00           C+0
HETATM   44  N   UNK     0      -0.695   1.782  -0.105  0.00  0.00           N+0
HETATM   45  C   UNK     0      -0.853   3.221   0.189  0.00  0.00           C+0
HETATM   46  C   UNK     0      -3.205   0.386   0.384  0.00  0.00           C+0
HETATM   47  C   UNK     0      -3.797   1.577   1.031  0.00  0.00           C+0
HETATM   48  O   UNK     0      -3.404   2.035   2.096  0.00  0.00           O+0
HETATM   49  O   UNK     0      -4.788   2.086   0.262  0.00  0.00           O+0
HETATM   50  C   UNK     0      -5.380   3.274   0.789  0.00  0.00           C+0
HETATM   51  C   UNK     0      -2.703  -0.545   1.209  0.00  0.00           C+0
HETATM   52  O   UNK     0      -2.083  -1.705   0.833  0.00  0.00           O+0
HETATM   53  C   UNK     0      -1.726  -1.791  -0.553  0.00  0.00           C+0
HETATM   54  O   UNK     0      -1.512  -3.165  -0.910  0.00  0.00           O+0
HETATM   55  C   UNK     0      -0.209  -3.633  -0.559  0.00  0.00           C+0
HETATM   56  O   UNK     0      -0.174  -4.075   0.797  0.00  0.00           O+0
HETATM   57  C   UNK     0      -0.983  -5.217   1.101  0.00  0.00           C+0
HETATM   58  C   UNK     0      -2.329  -4.814   1.715  0.00  0.00           C+0
HETATM   59  O   UNK     0      -3.049  -5.980   2.122  0.00  0.00           O+0
HETATM   60  C   UNK     0      -1.181  -6.186  -0.077  0.00  0.00           C+0
HETATM   61  O   UNK     0      -1.393  -7.530   0.376  0.00  0.00           O+0
HETATM   62  C   UNK     0       0.066  -6.136  -0.947  0.00  0.00           C+0
HETATM   63  O   UNK     0      -0.005  -7.114  -1.997  0.00  0.00           O+0
HETATM   64  C   UNK     0       0.198  -4.744  -1.564  0.00  0.00           C+0
HETATM   65  O   UNK     0       1.551  -4.582  -2.034  0.00  0.00           O+0
HETATM   66  H   UNK     0      -4.617  -1.489  -3.597  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.330  -1.799  -4.897  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.566  -1.622  -3.250  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.748  -1.814  -1.213  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.201   0.400  -1.474  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.478   1.201  -2.932  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.832   2.326  -1.673  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.360   0.546  -1.755  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.520   3.154  -4.416  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.139   1.895  -5.972  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.161   2.142  -7.466  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.964   0.588  -7.160  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.601  -0.706  -5.460  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.583   0.038  -2.415  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.599  -2.212  -2.916  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.984  -2.946  -0.639  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.548  -0.906   1.008  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.129  -2.543   1.590  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.592  -1.104   2.237  0.00  0.00           H+0
HETATM   85  H   UNK     0       5.981  -2.228  -0.779  0.00  0.00           H+0
HETATM   86  H   UNK     0       6.130  -4.542  -0.555  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.386  -4.177  -2.530  0.00  0.00           H+0
HETATM   88  H   UNK     0       6.346  -3.978  -3.735  0.00  0.00           H+0
HETATM   89  H   UNK     0       5.564  -1.442  -3.276  0.00  0.00           H+0
HETATM   90  H   UNK     0       4.254  -1.874  -5.136  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.268   1.693  -4.889  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.818   2.372  -1.932  0.00  0.00           H+0
HETATM   93  H   UNK     0       3.942   3.409  -4.598  0.00  0.00           H+0
HETATM   94  H   UNK     0       4.488   3.830  -2.875  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.640   4.553  -2.573  0.00  0.00           H+0
HETATM   96  H   UNK     0       1.300   6.476  -1.331  0.00  0.00           H+0
HETATM   97  H   UNK     0       2.532   7.785   0.376  0.00  0.00           H+0
HETATM   98  H   UNK     0       2.487   7.105   2.760  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.208   5.081   3.461  0.00  0.00           H+0
HETATM  100  H   UNK     0      -1.911   2.928   2.535  0.00  0.00           H+0
HETATM  101  H   UNK     0       1.582   2.311   2.215  0.00  0.00           H+0
HETATM  102  H   UNK     0       0.067   1.470   2.567  0.00  0.00           H+0
HETATM  103  H   UNK     0       0.710   0.356   0.582  0.00  0.00           H+0
HETATM  104  H   UNK     0       1.447   1.814  -0.111  0.00  0.00           H+0
HETATM  105  H   UNK     0      -1.919   3.479   0.206  0.00  0.00           H+0
HETATM  106  H   UNK     0      -4.632   4.068   0.878  0.00  0.00           H+0
HETATM  107  H   UNK     0      -5.849   3.071   1.757  0.00  0.00           H+0
HETATM  108  H   UNK     0      -6.154   3.605   0.091  0.00  0.00           H+0
HETATM  109  H   UNK     0      -2.745  -0.484   2.292  0.00  0.00           H+0
HETATM  110  H   UNK     0      -0.802  -1.227  -0.710  0.00  0.00           H+0
HETATM  111  H   UNK     0       0.519  -2.818  -0.651  0.00  0.00           H+0
HETATM  112  H   UNK     0      -0.439  -5.760   1.886  0.00  0.00           H+0
HETATM  113  H   UNK     0      -2.947  -4.265   1.000  0.00  0.00           H+0
HETATM  114  H   UNK     0      -2.171  -4.170   2.586  0.00  0.00           H+0
HETATM  115  H   UNK     0      -3.845  -5.659   2.585  0.00  0.00           H+0
HETATM  116  H   UNK     0      -2.059  -5.919  -0.679  0.00  0.00           H+0
HETATM  117  H   UNK     0      -2.102  -7.466   1.054  0.00  0.00           H+0
HETATM  118  H   UNK     0       0.957  -6.396  -0.363  0.00  0.00           H+0
HETATM  119  H   UNK     0      -0.363  -7.915  -1.560  0.00  0.00           H+0
HETATM  120  H   UNK     0      -0.425  -4.667  -2.465  0.00  0.00           H+0
HETATM  121  H   UNK     0       1.730  -5.393  -2.554  0.00  0.00           H+0
CONECT    1    2   66   67                                                  
CONECT    2    3    1   68                                                  
CONECT    3    4   53    2   69                                             
CONECT    4    3   46    5   70                                             
CONECT    5    6    4   71   72                                             
CONECT    6    7   44    5   73                                             
CONECT    7    8   32    6                                                  
CONECT    8    7   29    9   74                                             
CONECT    9   14    8   10                                                  
CONECT   10    9   12   11                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   75   76   77                                             
CONECT   14   15    9   78                                                  
CONECT   15   16   14                                                       
CONECT   16   17   29   15   79                                             
CONECT   17   16   18                                                       
CONECT   18   27   19   17   80                                             
CONECT   19   20   18                                                       
CONECT   20   23   19   21   81                                             
CONECT   21   22   20   82   83                                             
CONECT   22   21   84                                                       
CONECT   23   25   20   24   85                                             
CONECT   24   23   86                                                       
CONECT   25   27   23   26   87                                             
CONECT   26   25   88                                                       
CONECT   27   28   18   25   89                                             
CONECT   28   27   90                                                       
CONECT   29   30   16    8   91                                             
CONECT   30   29   31   92                                                  
CONECT   31   30   93   94                                                  
CONECT   32   33    7   95                                                  
CONECT   33   32   34   45                                                  
CONECT   34   33   39   35                                                  
CONECT   35   36   34   96                                                  
CONECT   36   37   35   97                                                  
CONECT   37   38   36   98                                                  
CONECT   38   39   37   99                                                  
CONECT   39   40   34   38                                                  
CONECT   40   45   42   39   41                                             
CONECT   41   40  100                                                       
CONECT   42   43   40  101  102                                             
CONECT   43   42   44  103  104                                             
CONECT   44   45   43    6                                                  
CONECT   45   40   44   33  105                                             
CONECT   46    4   51   47                                                  
CONECT   47   46   49   48                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49  106  107  108                                             
CONECT   51   52   46  109                                                  
CONECT   52   53   51                                                       
CONECT   53    3   52   54  110                                             
CONECT   54   53   55                                                       
CONECT   55   64   56   54  111                                             
CONECT   56   57   55                                                       
CONECT   57   60   56   58  112                                             
CONECT   58   59   57  113  114                                             
CONECT   59   58  115                                                       
CONECT   60   62   57   61  116                                             
CONECT   61   60  117                                                       
CONECT   62   64   60   63  118                                             
CONECT   63   62  119                                                       
CONECT   64   55   62   65  120                                             
CONECT   65   64  121                                                       
CONECT   66    1                                                            
CONECT   67    1                                                            
CONECT   68    2                                                            
CONECT   69    3                                                            
CONECT   70    4                                                            
CONECT   71    5                                                            
CONECT   72    5                                                            
CONECT   73    6                                                            
CONECT   74    8                                                            
CONECT   75   13                                                            
CONECT   76   13                                                            
CONECT   77   13                                                            
CONECT   78   14                                                            
CONECT   79   16                                                            
CONECT   80   18                                                            
CONECT   81   20                                                            
CONECT   82   21                                                            
CONECT   83   21                                                            
CONECT   84   22                                                            
CONECT   85   23                                                            
CONECT   86   24                                                            
CONECT   87   25                                                            
CONECT   88   26                                                            
CONECT   89   27                                                            
CONECT   90   28                                                            
CONECT   91   29                                                            
CONECT   92   30                                                            
CONECT   93   31                                                            
CONECT   94   31                                                            
CONECT   95   32                                                            
CONECT   96   35                                                            
CONECT   97   36                                                            
CONECT   98   37                                                            
CONECT   99   38                                                            
CONECT  100   41                                                            
CONECT  101   42                                                            
CONECT  102   42                                                            
CONECT  103   43                                                            
CONECT  104   43                                                            
CONECT  105   45                                                            
CONECT  106   50                                                            
CONECT  107   50                                                            
CONECT  108   50                                                            
CONECT  109   51                                                            
CONECT  110   53                                                            
CONECT  111   55                                                            
CONECT  112   57                                                            
CONECT  113   58                                                            
CONECT  114   58                                                            
CONECT  115   59                                                            
CONECT  116   60                                                            
CONECT  117   61                                                            
CONECT  118   62                                                            
CONECT  119   63                                                            
CONECT  120   64                                                            
CONECT  121   65                                                            
MASTER        0    0    0    0    0    0    0    0  121    0  256    0
END
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3D PDB for NP0041700 (alstrostine A)

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SMILES for NP0041700 (alstrostine A)
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])OC([H])=C(C(=O)OC([H])([H])[H])[C@@]([H])(C3=C([H])N4C5=C(C([H])=C([H])C([H])=C5[H])[C@]5(O[H])C([H])([H])C([H])([H])N([C@]45[H])[C@@]3([H])C([H])([H])[C@]3([H])C(=C([H])O[C@@]([H])(O[C@@]4([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]4([H])O[H])[C@]3([H])C([H])=C([H])[H])C(=O)OC([H])([H])[H])[C@@]2([H])C([H])=C([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
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INCHI for NP0041700 (alstrostine A)
InChI=1S/C44H56N2O19/c1-5-19-21(23(37(55)58-3)17-60-39(19)64-41-35(53)33(51)31(49)28(15-47)62-41)13-27-22(14-46-26-10-8-7-9-25(26)44(57)11-12-45(27)43(44)46)30-20(6-2)40(61-18-24(30)38(56)59-4)65-42-36(54)34(52)32(50)29(16-48)63-42/h5-10,14,17-21,27-36,39-43,47-54,57H,1-2,11-13,15-16H2,3-4H3/t19-,20-,21+,27+,28+,29-,30-,31+,32-,33-,34+,35+,36-,39+,40+,41-,42+,43-,44-/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC44H56N2O19
Average Mass916.9270 Da
Monoisotopic Mass916.34773 Da
IUPAC Namemethyl (2S,3R,4R)-3-ethenyl-4-[(8R,12S,15R)-12-{[(2S,3R,4S)-3-ethenyl-5-(methoxycarbonyl)-2-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]methyl}-8-hydroxy-1,11-diazatetracyclo[6.6.1.0^{2,7}.0^{11,15}]pentadeca-2(7),3,5,13-tetraen-13-yl]-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate
Traditional Namemethyl (4R,5R,6S)-5-ethenyl-4-[(8R,12S,15R)-12-{[(2S,3R,4S)-3-ethenyl-5-(methoxycarbonyl)-2-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]methyl}-8-hydroxy-1,11-diazatetracyclo[6.6.1.0^{2,7}.0^{11,15}]pentadeca-2(7),3,5,13-tetraen-13-yl]-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydro-4H-pyran-3-carboxylate
CAS Registry NumberNot Available
SMILES
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])OC([H])=C(C(=O)OC([H])([H])[H])[C@@]([H])(C3=C([H])N4C5=C(C([H])=C([H])C([H])=C5[H])[C@]5(O[H])C([H])([H])C([H])([H])N([C@]45[H])[C@@]3([H])C([H])([H])[C@]3([H])C(=C([H])O[C@@]([H])(O[C@@]4([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]4([H])O[H])[C@]3([H])C([H])=C([H])[H])C(=O)OC([H])([H])[H])[C@@]2([H])C([H])=C([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
InChI Identifier
InChI=1S/C44H56N2O19/c1-5-19-21(23(37(55)58-3)17-60-39(19)64-41-35(53)33(51)31(49)28(15-47)62-41)13-27-22(14-46-26-10-8-7-9-25(26)44(57)11-12-45(27)43(44)46)30-20(6-2)40(61-18-24(30)38(56)59-4)65-42-36(54)34(52)32(50)29(16-48)63-42/h5-10,14,17-21,27-36,39-43,47-54,57H,1-2,11-13,15-16H2,3-4H3/t19-,20-,21+,27+,28+,29-,30-,31+,32-,33-,34+,35+,36-,39+,40+,41-,42+,43-,44-/m1/s1
InChI KeyUXGARCYXCABPFH-NDVHZQCTSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 600 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, CD3OD, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Chassalia curviflora var. ophioxyloidesJEOL database
    • Schinnerl, J., et al, Phytochem. Lett. 5, 586 (2012)
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.15ALOGPS
logP-1.3ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)11.88ChemAxon
pKa (Strongest Basic)7.4ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count19ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area296.53 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity221 m³·mol⁻¹ChemAxon
Polarizability90.89 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General References
  1. Schinnerl, J., et al. (2012). Schinnerl, J., et al, Phytochem. Lett. 5, 586 (2012). Phytochem..