NP-MRD: Showing NP-Card for orthidine D (NP0037373)

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Record Information

Version

2.0

Created at

2021-06-20 20:18:42 UTC

Updated at

2021-06-30 00:09:32 UTC

NP-MRD ID

NP0037373

Secondary Accession Numbers

None

Natural Product Identification

Common Name

orthidine D

Provided By

JEOL Database JEOL Logo

Description

orthidine D is found in Aplidium orthium. orthidine D was first documented in 2008 (Pearce, A. N., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122183D          

 50 52  0  0  0  0            999 V2000
   -8.0571    0.6996    1.5993 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9015    1.1673    0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9450    1.7837   -0.2165 N   0  3  0  0  0  4  0  0  0  0  0  0
   -6.7481    1.0457   -0.3490 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5949    0.4656    0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6109    0.4406   -0.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2887   -0.1473   -0.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6862   -0.9439   -1.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4204   -1.5046   -1.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7388   -1.2658   -0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3339   -0.4803    0.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5899    0.0954    0.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7354   -0.2191    2.0911 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2688   -1.2014    2.4010 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0360   -0.7799    3.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -1.7503    4.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421   -1.3816    5.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544   -0.0386    5.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2834    0.3905    6.9525 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9145    0.9259    5.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0363    2.2482    5.4246 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494    0.5707    4.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149   -1.3861    1.1844 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9816   -0.1718    0.8361 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7144   -0.0092   -0.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7542   -0.9241   -1.2353 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4440    1.1025   -0.4110 N   0  3  0  0  0  4  0  0  0  0  0  0
    0.5043   -1.8290    0.0223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9325    0.8120    2.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3287    0.2029    2.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9014    2.1654   -1.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8257    1.8935    0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7869    1.4256   -1.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5179    0.0678    1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7385    0.8263   -1.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1989   -1.1471   -2.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9777   -2.1261   -2.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0091    0.7296    1.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2580   -2.1418    2.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6095   -2.8094    4.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9300   -2.1493    6.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6152   -0.3826    7.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9547   -2.1580    1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9767    0.5868    1.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1351   -1.7282   -1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3316   -0.8178   -2.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4740    1.8240    0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0164    1.2547   -1.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
  7 12  2  0  0  0  0
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  9  8  2  0  0  0  0
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 22 20  1  0  0  0  0
  5  4  1  0  0  0  0
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  4  2  1  0  0  0  0
  8  7  1  0  0  0  0
  2  3  2  3  0  0  0
 20 18  2  0  0  0  0
  2  1  1  0  0  0  0
 14 15  1  0  0  0  0
 23 24  1  0  0  0  0
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 26 47  1  0  0  0  0
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 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 22 44  1  0  0  0  0
 17 41  1  0  0  0  0
 16 40  1  0  0  0  0
 19 42  1  0  0  0  0
 21 43  1  0  0  0  0
  8 36  1  0  0  0  0
 12 38  1  0  0  0  0
  9 37  1  0  0  0  0
 14 39  1  1  0  0  0
 23 45  1  1  0  0  0
  6 35  1  0  0  0  0
  5 34  1  0  0  0  0
  4 33  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
M  CHG  2   3   1  27   1
M  END

     RDKit          3D

 50 52  0  0  0  0  0  0  0  0999 V2000
   -8.0571    0.6996    1.5993 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9015    1.1673    0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9450    1.7837   -0.2165 N   0  0  0  0  0  4  0  0  0  0  0  0
   -6.7481    1.0457   -0.3490 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5949    0.4656    0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6109    0.4406   -0.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2887   -0.1473   -0.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6862   -0.9439   -1.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4204   -1.5046   -1.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7388   -1.2658   -0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7354   -0.2191    2.0911 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2688   -1.2014    2.4010 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0360   -0.7799    3.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -1.7503    4.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421   -1.3816    5.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544   -0.0386    5.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2834    0.3905    6.9525 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9145    0.9259    5.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0363    2.2482    5.4246 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494    0.5707    4.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149   -1.3861    1.1844 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9816   -0.1718    0.8361 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7144   -0.0092   -0.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2580   -2.1418    2.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9300   -2.1493    6.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1351   -1.7282   -1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3316   -0.8178   -2.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4740    1.8240    0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0164    1.2547   -1.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
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  4  2  1  0
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  2  3  2  3
 20 18  2  0
  2  1  1  0
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  6 35  1  0
  5 34  1  0
  4 33  1  0
  3 31  1  0
  3 32  1  0
  1 29  1  0
  1 30  1  0
M  CHG  2   3   1  27   1
M  END


  Mrv1652306202122183D          

 50 52  0  0  0  0            999 V2000
   -8.0571    0.6996    1.5993 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9015    1.1673    0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9450    1.7837   -0.2165 N   0  3  0  0  0  4  0  0  0  0  0  0
   -6.7481    1.0457   -0.3490 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2688   -1.2014    2.4010 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0360   -0.7799    3.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3316   -0.8178   -2.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
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 15 22  2  0  0  0  0
 18 19  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 23  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
  7  6  1  0  0  0  0
 20 21  1  0  0  0  0
  6  5  2  0  0  0  0
 22 20  1  0  0  0  0
  5  4  1  0  0  0  0
 25 27  2  3  0  0  0
  4  2  1  0  0  0  0
  8  7  1  0  0  0  0
  2  3  2  3  0  0  0
 20 18  2  0  0  0  0
  2  1  1  0  0  0  0
 14 15  1  0  0  0  0
 23 24  1  0  0  0  0
 24 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 22 44  1  0  0  0  0
 17 41  1  0  0  0  0
 16 40  1  0  0  0  0
 19 42  1  0  0  0  0
 21 43  1  0  0  0  0
  8 36  1  0  0  0  0
 12 38  1  0  0  0  0
  9 37  1  0  0  0  0
 14 39  1  1  0  0  0
 23 45  1  1  0  0  0
  6 35  1  0  0  0  0
  5 34  1  0  0  0  0
  4 33  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
M  CHG  2   3   1  27   1
M  END
> <DATABASE_ID>
NP0037373

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(O[H])C([H])=C(C([H])=C1[H])[C@@]1([H])OC2=C(O[C@@]1([H])N([H])C(N([H])[H])=[N+]([H])[H])C([H])=C([H])C(\C([H])=C(/[H])N([H])C(N([H])[H])=[N+]([H])[H])=C2[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H20N6O4/c19-17(20)23-6-5-9-1-4-13-14(7-9)27-15(16(28-13)24-18(21)22)10-2-3-11(25)12(26)8-10/h1-8,15-16,25-26H,(H4,19,20,23)(H4,21,22,24)/p+2/b6-5+/t15-,16-/m1/s1

> <INCHI_KEY>
MCLIKJGPKULDHY-DOOVEFGSSA-P

> <FORMULA>
C18H22N6O4

> <MOLECULAR_WEIGHT>
386.411

> <EXACT_MASS>
386.169156053

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
40.94802811238362

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[amino({[(E)-2-[(2R,3R)-2-{[amino(iminiumyl)methyl]amino}-3-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl]amino})methylidene]azanium

> <ALOGPS_LOGP>
-0.38

> <JCHEM_LOGP>
0.4921227127329554

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
12.67848944795049

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.09672069383302

> <JCHEM_PKA_STRONGEST_BASIC>
11.287250474490795

> <JCHEM_POLAR_SURFACE_AREA>
186.20000000000002

> <JCHEM_REFRACTIVITY>
124.2981

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[amino({[(E)-2-[(2R,3R)-2-{[amino(iminio)methyl]amino}-3-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl]amino})methylidene]azanium

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 50 52  0  0  0  0  0  0  0  0999 V2000
   -8.0571    0.6996    1.5993 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9015    1.1673    0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9450    1.7837   -0.2165 N   0  0  0  0  0  4  0  0  0  0  0  0
   -6.7481    1.0457   -0.3490 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5949    0.4656    0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6109    0.4406   -0.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2887   -0.1473   -0.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6862   -0.9439   -1.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4204   -1.5046   -1.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7388   -1.2658   -0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3339   -0.4803    0.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5899    0.0954    0.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7354   -0.2191    2.0911 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2688   -1.2014    2.4010 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0360   -0.7799    3.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -1.7503    4.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421   -1.3816    5.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544   -0.0386    5.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2834    0.3905    6.9525 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9145    0.9259    5.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0363    2.2482    5.4246 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494    0.5707    4.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149   -1.3861    1.1844 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9816   -0.1718    0.8361 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7144   -0.0092   -0.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7542   -0.9241   -1.2353 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4440    1.1025   -0.4110 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.5043   -1.8290    0.0223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9325    0.8120    2.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3287    0.2029    2.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9014    2.1654   -1.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8257    1.8935    0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7869    1.4256   -1.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5179    0.0678    1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7385    0.8263   -1.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1989   -1.1471   -2.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9777   -2.1261   -2.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0091    0.7296    1.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2580   -2.1418    2.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6095   -2.8094    4.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9300   -2.1493    6.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6152   -0.3826    7.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5629    2.2641    6.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6419    1.3582    3.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9547   -2.1580    1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9767    0.5868    1.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1351   -1.7282   -1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3316   -0.8178   -2.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4740    1.8240    0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0164    1.2547   -1.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
  7 12  2  0
 12 11  1  0
 10  9  1  0
  9  8  2  0
 10 11  2  0
 18 17  1  0
 25 26  1  0
 17 16  2  0
 16 15  1  0
 15 22  2  0
 18 19  1  0
 10 28  1  0
 11 13  1  0
 13 14  1  0
 14 23  1  0
 23 28  1  0
 24 25  1  0
  7  6  1  0
 20 21  1  0
  6  5  2  0
 22 20  1  0
  5  4  1  0
 25 27  2  3
  4  2  1  0
  8  7  1  0
  2  3  2  3
 20 18  2  0
  2  1  1  0
 14 15  1  0
 23 24  1  0
 24 46  1  0
 26 47  1  0
 26 48  1  0
 27 49  1  0
 27 50  1  0
 22 44  1  0
 17 41  1  0
 16 40  1  0
 19 42  1  0
 21 43  1  0
  8 36  1  0
 12 38  1  0
  9 37  1  0
 14 39  1  1
 23 45  1  1
  6 35  1  0
  5 34  1  0
  4 33  1  0
  3 31  1  0
  3 32  1  0
  1 29  1  0
  1 30  1  0
M  CHG  2   3   1  27   1
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  N   UNK     0      -8.057   0.700   1.599  0.00  0.00           N+0
HETATM    2  C   UNK     0      -7.902   1.167   0.355  0.00  0.00           C+0
HETATM    3  N   UNK     0      -8.945   1.784  -0.217  0.00  0.00           N+1
HETATM    4  N   UNK     0      -6.748   1.046  -0.349  0.00  0.00           N+0
HETATM    5  C   UNK     0      -5.595   0.466   0.123  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.611   0.441  -0.784  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.289  -0.147  -0.513  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.686  -0.944  -1.497  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.420  -1.505  -1.290  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.739  -1.266  -0.100  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -0.480   0.888  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.590   0.095   0.677  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.735  -0.219   2.091  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.269  -1.201   2.401  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.036  -0.780   3.643  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.688  -1.750   4.430  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.442  -1.382   5.551  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.554  -0.039   5.882  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.283   0.391   6.952  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.915   0.926   5.112  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.036   2.248   5.425  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.149   0.571   4.011  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.215  -1.386   1.184  0.00  0.00           C+0
HETATM   24  N   UNK     0       1.982  -0.172   0.836  0.00  0.00           N+0
HETATM   25  C   UNK     0       2.714  -0.009  -0.267  0.00  0.00           C+0
HETATM   26  N   UNK     0       2.754  -0.924  -1.235  0.00  0.00           N+0
HETATM   27  N   UNK     0       3.444   1.103  -0.411  0.00  0.00           N+1
HETATM   28  O   UNK     0       0.504  -1.829   0.022  0.00  0.00           O+0
HETATM   29  H   UNK     0      -8.932   0.812   2.095  0.00  0.00           H+0
HETATM   30  H   UNK     0      -7.329   0.203   2.089  0.00  0.00           H+0
HETATM   31  H   UNK     0      -8.901   2.165  -1.153  0.00  0.00           H+0
HETATM   32  H   UNK     0      -9.826   1.894   0.272  0.00  0.00           H+0
HETATM   33  H   UNK     0      -6.787   1.426  -1.290  0.00  0.00           H+0
HETATM   34  H   UNK     0      -5.518   0.068   1.128  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.739   0.826  -1.792  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.199  -1.147  -2.437  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.978  -2.126  -2.065  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.009   0.730   1.455  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.258  -2.142   2.618  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.609  -2.809   4.186  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.930  -2.149   6.145  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.615  -0.383   7.443  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.563   2.264   6.252  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.642   1.358   3.459  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.955  -2.158   1.428  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.977   0.587   1.505  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.135  -1.728  -1.197  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.332  -0.818  -2.059  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.474   1.824   0.300  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.016   1.255  -1.233  0.00  0.00           H+0
CONECT    1    2   29   30                                                  
CONECT    2    4    3    1                                                  
CONECT    3    2   31   32                                                  
CONECT    4    5    2   33                                                  
CONECT    5    6    4   34                                                  
CONECT    6    7    5   35                                                  
CONECT    7   12    6    8                                                  
CONECT    8    9    7   36                                                  
CONECT    9   10    8   37                                                  
CONECT   10    9   11   28                                                  
CONECT   11   12   10   13                                                  
CONECT   12    7   11   38                                                  
CONECT   13   11   14                                                       
CONECT   14   13   23   15   39                                             
CONECT   15   16   22   14                                                  
CONECT   16   17   15   40                                                  
CONECT   17   18   16   41                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   42                                                       
CONECT   20   21   22   18                                                  
CONECT   21   20   43                                                       
CONECT   22   15   20   44                                                  
CONECT   23   14   28   24   45                                             
CONECT   24   25   23   46                                                  
CONECT   25   26   24   27                                                  
CONECT   26   25   47   48                                                  
CONECT   27   25   49   50                                                  
CONECT   28   10   23                                                       
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    3                                                            
CONECT   32    3                                                            
CONECT   33    4                                                            
CONECT   34    5                                                            
CONECT   35    6                                                            
CONECT   36    8                                                            
CONECT   37    9                                                            
CONECT   38   12                                                            
CONECT   39   14                                                            
CONECT   40   16                                                            
CONECT   41   17                                                            
CONECT   42   19                                                            
CONECT   43   21                                                            
CONECT   44   22                                                            
CONECT   45   23                                                            
CONECT   46   24                                                            
CONECT   47   26                                                            
CONECT   48   26                                                            
CONECT   49   27                                                            
CONECT   50   27                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  104    0
END

RDKit          3D

50 52  0  0  0  0  0  0  0  0999 V2000
   -8.0571    0.6996    1.5993 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9015    1.1673    0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9450    1.7837   -0.2165 N   0  0  0  0  0  4  0  0  0  0  0  0
   -6.7481    1.0457   -0.3490 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5949    0.4656    0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6109    0.4406   -0.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2887   -0.1473   -0.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6862   -0.9439   -1.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4204   -1.5046   -1.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7388   -1.2658   -0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3339   -0.4803    0.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5899    0.0954    0.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7354   -0.2191    2.0911 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2688   -1.2014    2.4010 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0360   -0.7799    3.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -1.7503    4.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421   -1.3816    5.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544   -0.0386    5.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2834    0.3905    6.9525 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9145    0.9259    5.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0363    2.2482    5.4246 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494    0.5707    4.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149   -1.3861    1.1844 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9816   -0.1718    0.8361 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7144   -0.0092   -0.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7542   -0.9241   -1.2353 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4440    1.1025   -0.4110 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.5043   -1.8290    0.0223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9325    0.8120    2.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3287    0.2029    2.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9014    2.1654   -1.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8257    1.8935    0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7869    1.4256   -1.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5179    0.0678    1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7385    0.8263   -1.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1989   -1.1471   -2.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9777   -2.1261   -2.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0091    0.7296    1.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2580   -2.1418    2.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6095   -2.8094    4.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9300   -2.1493    6.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6152   -0.3826    7.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5629    2.2641    6.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6419    1.3582    3.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9547   -2.1580    1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9767    0.5868    1.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1351   -1.7282   -1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3316   -0.8178   -2.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4740    1.8240    0.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0164    1.2547   -1.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
  7 12  2  0
 12 11  1  0
 10  9  1  0
  9  8  2  0
 10 11  2  0
 18 17  1  0
 25 26  1  0
 17 16  2  0
 16 15  1  0
 15 22  2  0
 18 19  1  0
 10 28  1  0
 11 13  1  0
 13 14  1  0
 14 23  1  0
 23 28  1  0
 24 25  1  0
  7  6  1  0
 20 21  1  0
  6  5  2  0
 22 20  1  0
  5  4  1  0
 25 27  2  3
  4  2  1  0
  8  7  1  0
  2  3  2  3
 20 18  2  0
  2  1  1  0
 14 15  1  0
 23 24  1  0
 24 46  1  0
 26 47  1  0
 26 48  1  0
 27 49  1  0
 27 50  1  0
 22 44  1  0
 17 41  1  0
 16 40  1  0
 19 42  1  0
 21 43  1  0
  8 36  1  0
 12 38  1  0
  9 37  1  0
 14 39  1  1
 23 45  1  1
  6 35  1  0
  5 34  1  0
  4 33  1  0
  3 31  1  0
  3 32  1  0
  1 29  1  0
  1 30  1  0
M  CHG  2   3   1  27   1
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₂₂N₆O₄

Average Mass

386.4110 Da

Monoisotopic Mass

386.16916 Da

IUPAC Name

[amino({[(E)-2-[(2R,3R)-2-{[amino(iminiumyl)methyl]amino}-3-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl]amino})methylidene]azanium

Traditional Name

[amino({[(E)-2-[(2R,3R)-2-{[amino(iminio)methyl]amino}-3-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethenyl]amino})methylidene]azanium

CAS Registry Number

Not Available

SMILES

[H]OC1=C(O[H])C([H])=C(C([H])=C1[H])[C@@]1([H])OC2=C(O[C@@]1([H])N([H])C(N([H])[H])=[N+]([H])[H])C([H])=C([H])C(\C([H])=C(/[H])N([H])C(N([H])[H])=[N+]([H])[H])=C2[H]

InChI Identifier

InChI=1S/C18H20N6O4/c19-17(20)23-6-5-9-1-4-13-14(7-9)27-15(16(28-13)24-18(21)22)10-2-3-11(25)12(26)8-10/h1-8,15-16,25-26H,(H4,19,20,23)(H4,21,22,24)/p+2/b6-5+/t15-,16-/m1/s1

InChI Key

MCLIKJGPKULDHY-DOOVEFGSSA-P

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Aplidium orthium	JEOL database	Pearce, A. N., et al, Tetrahedron 64, 5748 (2008)

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	-0.38	ALOGPS
logP	0.49	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	9.1	ChemAxon
pKa (Strongest Basic)	11.29	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	186.2 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	124.3 m³·mol⁻¹	ChemAxon
Polarizability	40.95 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Pearce, A. N., et al. (2008). Pearce, A. N., et al, Tetrahedron 64, 5748 (2008). Tetrahedron.

Showing NP-Card for orthidine D (NP0037373)

MOL for NP0037373 (orthidine D)

3D MOL for NP0037373 (orthidine D)

3D SDF for NP0037373 (orthidine D)

3D-SDF for NP0037373 (orthidine D)

PDB for NP0037373 (orthidine D)

3D PDB for NP0037373 (orthidine D)

SMILES for NP0037373 (orthidine D)

INCHI for NP0037373 (orthidine D)

Structure for NP0037373 (orthidine D)

3D Structure for NP0037373 (orthidine D)