NP-MRD: Showing NP-Card for dinordehydrobatzelladine B (NP0034729)

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Record Information

Version

2.0

Created at

2021-06-20 18:22:31 UTC

Updated at

2021-06-30 00:05:18 UTC

NP-MRD ID

NP0034729

Secondary Accession Numbers

None

Natural Product Identification

Common Name

dinordehydrobatzelladine B

Provided By

JEOL Database JEOL Logo

Description

dinordehydrobatzelladine B is found in Clathria calla and Monanchora arbuscula. dinordehydrobatzelladine B was first documented in 2009 (Laville, R., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120223D          

113117  0  0  0  0            999 V2000
   -1.6012    5.6808   -2.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2544    5.7052   -3.4702 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3992    7.0892   -3.4908 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6937    7.7057   -2.1188 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5518    6.8518   -1.1795 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9373    6.5355   -1.7470 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8627    5.8274   -0.7468 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3492    4.4813   -0.2109 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3257    3.9196    0.8390 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8041    2.5635    1.2700 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7446    1.6992    2.1048 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3487    0.2574    1.7387 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8573    0.4238    0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6688   -1.9371   -0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4690   -2.3706    0.5067 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961   -2.6322   -0.9246 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7498   -6.6677   -1.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4474   -7.6584   -2.0857 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1311   -5.6926   -2.3832 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1797   -5.6057   -3.8356 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.0120   -3.6848   -2.9234 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4602   -4.6089   -1.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6203   -3.3262    0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6163   -1.9230    2.0082 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.4638   -0.0572   -0.7856 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1806    0.0018   -1.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2754    2.1748   -1.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8351    5.6788   -1.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3755    4.6234    0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9774   -6.5647   -4.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9182   -2.8054    3.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1910   -1.4040    4.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
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  8  7  1  0  0  0  0
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M  CHG  1  50   1
M  END

     RDKit          3D

113117  0  0  0  0  0  0  0  0999 V2000
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 40 41  1  0
 51  8  1  0
 41 42  1  0
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 43 44  2  3
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 24 23  1  0
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 47110  1  0
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 39101  1  0
 40102  1  0
 40103  1  0
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 20 79  1  0
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 19 77  1  0
 19 78  1  0
 18 75  1  0
 18 76  1  0
M  CHG  1  50   1
M  END


  Mrv1652306202120223D          

113117  0  0  0  0            999 V2000
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M  CHG  1  50   1
M  END
> <DATABASE_ID>
NP0034729

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N=C(N([H])[H])N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])OC(=O)C1=C2N(C(=N[H])N([H])[C@@]1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])OC(=O)C1=C(N=C3N([H])[C@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[C@@]4([H])[N+]3=C1C([H])([H])C4([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H61N9O4/c1-3-4-5-7-10-16-27-25-28-19-20-31-32(26(2)43-38(44-27)47(28)31)34(48)50-23-13-9-6-8-11-17-29-33(30-18-15-22-46(30)37(41)45-29)35(49)51-24-14-12-21-42-36(39)40/h27-29H,3-25H2,1-2H3,(H6,39,40,41,42,45)/p+1/t27-,28+,29+/m1/s1

> <INCHI_KEY>
AJCIKQLYYDXIMH-ULNSLHSMSA-O

> <FORMULA>
C38H62N9O4

> <MOLECULAR_WEIGHT>
708.972

> <EXACT_MASS>
708.491927933

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
80.1729049311009

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,6R)-11-[({7-[(3S)-4-[(4-carbamimidamidobutoxy)carbonyl]-1-imino-1H,2H,3H,5H,6H,7H-pyrrolo[1,2-c]pyrimidin-3-yl]heptyl}oxy)carbonyl]-6-heptyl-10-methyl-7,9,12lambda5-triazatricyclo[6.3.1.0^{4,12}]dodeca-1(12),8,10-trien-12-ylium

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
0.24388105152825396

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.408027056532994

> <JCHEM_PKA_STRONGEST_BASIC>
11.999459574786128

> <JCHEM_POLAR_SURFACE_AREA>
182.42000000000004

> <JCHEM_REFRACTIVITY>
223.5383

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,6R)-11-[({7-[(3S)-4-[(4-carbamimidamidobutoxy)carbonyl]-1-imino-2H,3H,5H,6H,7H-pyrrolo[1,2-c]pyrimidin-3-yl]heptyl}oxy)carbonyl]-6-heptyl-10-methyl-7,9,12lambda5-triazatricyclo[6.3.1.0^{4,12}]dodeca-1(12),8,10-trien-12-ylium

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

113117  0  0  0  0  0  0  0  0999 V2000
   -1.6012    5.6808   -2.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2544    5.7052   -3.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3992    7.0892   -3.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6937    7.7057   -2.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5518    6.8518   -1.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    6.5355   -1.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8627    5.8274   -0.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3492    4.4813   -0.2109 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3257    3.9196    0.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8041    2.5635    1.2700 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7446    1.6992    2.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3487    0.2574    1.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8573    0.4238    0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5697   -0.5089   -0.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6688   -1.9371   -0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4690   -2.3706    0.5067 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961   -2.6322   -0.9246 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5634   -4.0026   -0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923   -4.5842   -1.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9867   -5.9930   -0.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7834   -7.1813    0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1712   -3.0498    1.3121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6163   -1.9230    2.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4724   -2.3891    2.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5247   -1.2487    3.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7270   -1.1823    2.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3945   -1.0517    1.0096 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2319    0.1083    0.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6997    1.2474    0.7175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4638   -0.0572   -0.7856 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1806    0.0018   -1.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8847   -0.8725   -3.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0495    1.3426   -2.1263 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2754    2.1748   -1.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6444    1.7240    0.0996 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.1954    3.5248   -1.2924 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0586    4.6911   -2.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2861    6.4151   -3.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4989    5.8935   -1.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4150    4.9720   -3.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3292    7.0276   -4.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2527    7.9346   -1.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1915    8.6711   -2.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0163    5.9273   -0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6682    7.3960   -0.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8464    5.9297   -2.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4212    7.4725   -2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8351    5.6788   -1.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0401    6.5040    0.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3755    4.6234    0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3999    4.5916    1.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301    3.8243    0.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8200    2.6416    1.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622    1.8953    3.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7879    1.8748    1.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5530   -0.1105    2.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2217   -0.3957    1.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4852   -4.5497   -0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6495   -4.5907   -2.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5295   -3.9128   -1.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2012   -6.3291   -1.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8299   -6.6812   -1.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3762   -6.0927    1.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0552   -5.1547    0.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4030   -7.4767    1.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1270   -8.1825    0.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7498   -6.8193   -0.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2256   -8.1847    0.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1391   -6.9403    1.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0966   -5.5573    1.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4944   -5.1199    1.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0825   -7.2812    0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4894   -7.6297   -3.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1580   -5.2329   -4.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9774   -6.5647   -4.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1193   -5.1193   -4.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2688   -4.0421   -5.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9998   -3.2951   -2.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7168   -2.8527   -3.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3204   -1.1399    1.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4172   -1.4957    2.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9199   -3.2191    2.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9182   -2.8054    3.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1910   -1.4040    4.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0523   -0.2874    3.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3546   -0.3506    2.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3170   -2.0963    2.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0256   -1.8887    0.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3597    1.9339    0.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9411   -0.9405   -0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7022    0.7039   -1.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6590   -1.6352   -3.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9050   -1.3470   -2.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8634   -0.2763   -3.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8905    3.8071   -2.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 11 12  1  0
 14 46  2  0
 29 27  1  0
 33 34  2  0
 34 25  1  0
 25 26  1  0
 26 27  1  0
 33 29  1  0
 14 15  1  0
 14 13  1  0
 15 17  1  0
 46 48  1  0
 15 16  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 48 49  2  0
 27 28  2  3
 10 70  1  1
 34 35  1  0
 50 13  2  0
 35 37  1  0
  8  7  1  0
 35 36  2  0
 50 10  1  0
 37 38  1  0
  7  6  1  0
 38 39  1  0
 49 51  1  0
 39 40  1  0
  6  5  1  0
 40 41  1  0
 51  8  1  0
 41 42  1  0
  5  4  1  0
 42 43  1  0
  8  9  1  0
 43 44  2  3
  4  3  1  0
 43 45  1  0
  9 10  1  0
 25 24  1  0
 46 47  1  0
 24 23  1  0
 50 49  1  0
 23 22  1  0
  3  2  1  0
 22 21  1  0
 13 12  1  0
 21 20  1  0
  2  1  1  0
 20 19  1  0
 19 18  1  0
 18 17  1  0
 51113  1  0
  8 67  1  1
  9 68  1  0
  9 69  1  0
 12 73  1  0
 12 74  1  0
 11 71  1  0
 11 72  1  0
  7 65  1  0
  7 66  1  0
  6 63  1  0
  6 64  1  0
  5 61  1  0
  5 62  1  0
  4 59  1  0
  4 60  1  0
  3 57  1  0
  3 58  1  0
 47110  1  0
 47111  1  0
 47112  1  0
  2 55  1  0
  2 56  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
 25 89  1  1
 26 90  1  0
 30 92  1  0
 30 93  1  0
 31 94  1  0
 31 95  1  0
 32 96  1  0
 32 97  1  0
 28 91  1  0
 38 98  1  0
 38 99  1  0
 39100  1  0
 39101  1  0
 40102  1  0
 40103  1  0
 41104  1  0
 41105  1  0
 42106  1  0
 44107  1  0
 45108  1  0
 45109  1  0
 24 87  1  0
 24 88  1  0
 23 85  1  0
 23 86  1  0
 22 83  1  0
 22 84  1  0
 21 81  1  0
 21 82  1  0
 20 79  1  0
 20 80  1  0
 19 77  1  0
 19 78  1  0
 18 75  1  0
 18 76  1  0
M  CHG  1  50   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  C   UNK     0      -1.601   5.681  -2.765  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.254   5.705  -3.470  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.399   7.089  -3.491  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.694   7.706  -2.119  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.552   6.852  -1.180  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.937   6.535  -1.747  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.863   5.827  -0.747  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.349   4.481  -0.211  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.326   3.920   0.839  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.804   2.563   1.270  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.745   1.699   2.105  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.349   0.257   1.739  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.857   0.424   0.340  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.570  -0.509  -0.645  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.669  -1.937  -0.303  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.469  -2.371   0.507  0.00  0.00           O+0
HETATM   17  O   UNK     0       2.696  -2.632  -0.925  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.563  -4.003  -0.514  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.392  -4.584  -1.294  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.987  -5.993  -0.868  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.500  -6.062   0.586  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.358  -7.303   0.865  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.783  -7.181   0.313  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.690  -6.298   1.190  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.821  -5.578   0.423  0.00  0.00           C+0
HETATM   26  N   UNK     0      -4.609  -6.559  -0.300  0.00  0.00           N+0
HETATM   27  C   UNK     0      -4.750  -6.668  -1.644  0.00  0.00           C+0
HETATM   28  N   UNK     0      -5.447  -7.658  -2.086  0.00  0.00           N+0
HETATM   29  N   UNK     0      -4.131  -5.693  -2.383  0.00  0.00           N+0
HETATM   30  C   UNK     0      -4.180  -5.606  -3.836  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.076  -4.595  -4.151  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.012  -3.685  -2.923  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.460  -4.609  -1.824  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.296  -4.497  -0.495  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.620  -3.326   0.102  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.696  -2.708  -0.410  0.00  0.00           O+0
HETATM   37  O   UNK     0      -3.171  -3.050   1.312  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.616  -1.923   2.008  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.472  -2.389   2.908  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.525  -1.249   3.289  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.727  -1.182   2.409  0.00  0.00           C+0
HETATM   42  N   UNK     0       0.395  -1.052   1.010  0.00  0.00           N+0
HETATM   43  C   UNK     0       0.232   0.108   0.347  0.00  0.00           C+0
HETATM   44  N   UNK     0       0.700   1.247   0.718  0.00  0.00           N+0
HETATM   45  N   UNK     0      -0.464  -0.057  -0.786  0.00  0.00           N+0
HETATM   46  C   UNK     0       3.181   0.002  -1.889  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.885  -0.873  -3.075  0.00  0.00           C+0
HETATM   48  N   UNK     0       3.050   1.343  -2.126  0.00  0.00           N+0
HETATM   49  C   UNK     0       3.275   2.175  -1.094  0.00  0.00           C+0
HETATM   50  N   UNK     0       3.644   1.724   0.100  0.00  0.00           N+1
HETATM   51  N   UNK     0       3.195   3.525  -1.292  0.00  0.00           N+0
HETATM   52  H   UNK     0      -2.059   4.691  -2.863  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.286   6.415  -3.200  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.499   5.894  -1.696  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.415   4.972  -3.007  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.399   5.378  -4.507  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.329   7.028  -4.069  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.251   7.779  -4.044  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.253   7.935  -1.614  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.192   8.671  -2.275  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.016   5.927  -0.941  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.668   7.396  -0.234  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.846   5.930  -2.654  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.421   7.473  -2.050  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.835   5.679  -1.235  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.040   6.504   0.099  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.376   4.623   0.273  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.400   4.592   1.701  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.330   3.824   0.406  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.820   2.642   1.748  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.662   1.895   3.178  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.788   1.875   1.812  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.553  -0.111   2.389  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.222  -0.396   1.812  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.485  -4.550  -0.741  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.371  -4.029   0.564  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.650  -4.591  -2.361  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.530  -3.913  -1.213  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.201  -6.329  -1.553  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.830  -6.681  -1.003  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.376  -6.093   1.245  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.055  -5.155   0.845  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.403  -7.477   1.947  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.127  -8.182   0.425  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.750  -6.819  -0.718  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.226  -8.185   0.269  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.139  -6.940   1.960  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.097  -5.557   1.737  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.494  -5.120   1.157  0.00  0.00           H+0
HETATM   90  H   UNK     0      -5.082  -7.281   0.229  0.00  0.00           H+0
HETATM   91  H   UNK     0      -5.489  -7.630  -3.103  0.00  0.00           H+0
HETATM   92  H   UNK     0      -5.158  -5.233  -4.159  0.00  0.00           H+0
HETATM   93  H   UNK     0      -3.977  -6.565  -4.324  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.119  -5.119  -4.269  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.269  -4.042  -5.076  0.00  0.00           H+0
HETATM   96  H   UNK     0      -2.000  -3.295  -2.793  0.00  0.00           H+0
HETATM   97  H   UNK     0      -3.717  -2.853  -3.026  0.00  0.00           H+0
HETATM   98  H   UNK     0      -2.320  -1.140   1.304  0.00  0.00           H+0
HETATM   99  H   UNK     0      -3.417  -1.496   2.622  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.920  -3.219   2.452  0.00  0.00           H+0
HETATM  101  H   UNK     0      -1.918  -2.805   3.821  0.00  0.00           H+0
HETATM  102  H   UNK     0      -0.191  -1.404   4.323  0.00  0.00           H+0
HETATM  103  H   UNK     0      -1.052  -0.287   3.272  0.00  0.00           H+0
HETATM  104  H   UNK     0       1.355  -0.351   2.743  0.00  0.00           H+0
HETATM  105  H   UNK     0       1.317  -2.096   2.542  0.00  0.00           H+0
HETATM  106  H   UNK     0       0.026  -1.889   0.563  0.00  0.00           H+0
HETATM  107  H   UNK     0       0.360   1.934   0.036  0.00  0.00           H+0
HETATM  108  H   UNK     0      -0.941  -0.941  -0.962  0.00  0.00           H+0
HETATM  109  H   UNK     0      -0.702   0.704  -1.403  0.00  0.00           H+0
HETATM  110  H   UNK     0       3.659  -1.635  -3.203  0.00  0.00           H+0
HETATM  111  H   UNK     0       1.905  -1.347  -2.966  0.00  0.00           H+0
HETATM  112  H   UNK     0       2.863  -0.276  -3.994  0.00  0.00           H+0
HETATM  113  H   UNK     0       2.890   3.807  -2.217  0.00  0.00           H+0
CONECT    1    2   52   53   54                                             
CONECT    2    3    1   55   56                                             
CONECT    3    4    2   57   58                                             
CONECT    4    5    3   59   60                                             
CONECT    5    6    4   61   62                                             
CONECT    6    7    5   63   64                                             
CONECT    7    8    6   65   66                                             
CONECT    8    7   51    9   67                                             
CONECT    9    8   10   68   69                                             
CONECT   10   11   70   50    9                                             
CONECT   11   10   12   71   72                                             
CONECT   12   11   13   73   74                                             
CONECT   13   14   50   12                                                  
CONECT   14   46   15   13                                                  
CONECT   15   14   17   16                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   19   17   75   76                                             
CONECT   19   20   18   77   78                                             
CONECT   20   21   19   79   80                                             
CONECT   21   22   20   81   82                                             
CONECT   22   23   21   83   84                                             
CONECT   23   24   22   85   86                                             
CONECT   24   25   23   87   88                                             
CONECT   25   34   26   24   89                                             
CONECT   26   25   27   90                                                  
CONECT   27   29   26   28                                                  
CONECT   28   27   91                                                       
CONECT   29   27   33   30                                                  
CONECT   30   29   31   92   93                                             
CONECT   31   30   32   94   95                                             
CONECT   32   31   33   96   97                                             
CONECT   33   34   29   32                                                  
CONECT   34   33   25   35                                                  
CONECT   35   34   37   36                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   98   99                                             
CONECT   39   38   40  100  101                                             
CONECT   40   39   41  102  103                                             
CONECT   41   40   42  104  105                                             
CONECT   42   41   43  106                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43  107                                                       
CONECT   45   43  108  109                                                  
CONECT   46   14   48   47                                                  
CONECT   47   46  110  111  112                                             
CONECT   48   46   49                                                       
CONECT   49   48   51   50                                                  
CONECT   50   13   10   49                                                  
CONECT   51   49    8  113                                                  
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    2                                                            
CONECT   56    2                                                            
CONECT   57    3                                                            
CONECT   58    3                                                            
CONECT   59    4                                                            
CONECT   60    4                                                            
CONECT   61    5                                                            
CONECT   62    5                                                            
CONECT   63    6                                                            
CONECT   64    6                                                            
CONECT   65    7                                                            
CONECT   66    7                                                            
CONECT   67    8                                                            
CONECT   68    9                                                            
CONECT   69    9                                                            
CONECT   70   10                                                            
CONECT   71   11                                                            
CONECT   72   11                                                            
CONECT   73   12                                                            
CONECT   74   12                                                            
CONECT   75   18                                                            
CONECT   76   18                                                            
CONECT   77   19                                                            
CONECT   78   19                                                            
CONECT   79   20                                                            
CONECT   80   20                                                            
CONECT   81   21                                                            
CONECT   82   21                                                            
CONECT   83   22                                                            
CONECT   84   22                                                            
CONECT   85   23                                                            
CONECT   86   23                                                            
CONECT   87   24                                                            
CONECT   88   24                                                            
CONECT   89   25                                                            
CONECT   90   26                                                            
CONECT   91   28                                                            
CONECT   92   30                                                            
CONECT   93   30                                                            
CONECT   94   31                                                            
CONECT   95   31                                                            
CONECT   96   32                                                            
CONECT   97   32                                                            
CONECT   98   38                                                            
CONECT   99   38                                                            
CONECT  100   39                                                            
CONECT  101   39                                                            
CONECT  102   40                                                            
CONECT  103   40                                                            
CONECT  104   41                                                            
CONECT  105   41                                                            
CONECT  106   42                                                            
CONECT  107   44                                                            
CONECT  108   45                                                            
CONECT  109   45                                                            
CONECT  110   47                                                            
CONECT  111   47                                                            
CONECT  112   47                                                            
CONECT  113   51                                                            
MASTER        0    0    0    0    0    0    0    0  113    0  234    0
END

RDKit          3D

113117  0  0  0  0  0  0  0  0999 V2000
   -1.6012    5.6808   -2.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2544    5.7052   -3.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3992    7.0892   -3.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6937    7.7057   -2.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5518    6.8518   -1.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    6.5355   -1.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8627    5.8274   -0.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3492    4.4813   -0.2109 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3257    3.9196    0.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8041    2.5635    1.2700 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7446    1.6992    2.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3487    0.2574    1.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8573    0.4238    0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 75  1  0
 18 76  1  0
M  CHG  1  50   1
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₆₂N₉O₄

Average Mass

708.9720 Da

Monoisotopic Mass

708.49193 Da

IUPAC Name

(4S,6R)-11-[({7-[(3S)-4-[(4-carbamimidamidobutoxy)carbonyl]-1-imino-1H,2H,3H,5H,6H,7H-pyrrolo[1,2-c]pyrimidin-3-yl]heptyl}oxy)carbonyl]-6-heptyl-10-methyl-7,9,12lambda5-triazatricyclo[6.3.1.0^{4,12}]dodeca-1(12),8,10-trien-12-ylium

Traditional Name

(4S,6R)-11-[({7-[(3S)-4-[(4-carbamimidamidobutoxy)carbonyl]-1-imino-2H,3H,5H,6H,7H-pyrrolo[1,2-c]pyrimidin-3-yl]heptyl}oxy)carbonyl]-6-heptyl-10-methyl-7,9,12lambda5-triazatricyclo[6.3.1.0^{4,12}]dodeca-1(12),8,10-trien-12-ylium

CAS Registry Number

Not Available

SMILES

[H]N=C(N([H])[H])N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])OC(=O)C1=C2N(C(=N[H])N([H])[C@@]1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])OC(=O)C1=C(N=C3N([H])[C@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[C@@]4([H])[N+]3=C1C([H])([H])C4([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H]

InChI Identifier

InChI=1S/C38H61N9O4/c1-3-4-5-7-10-16-27-25-28-19-20-31-32(26(2)43-38(44-27)47(28)31)34(48)50-23-13-9-6-8-11-17-29-33(30-18-15-22-46(30)37(41)45-29)35(49)51-24-14-12-21-42-36(39)40/h27-29H,3-25H2,1-2H3,(H6,39,40,41,42,45)/p+1/t27-,28+,29+/m1/s1

InChI Key

AJCIKQLYYDXIMH-ULNSLHSMSA-O

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Clathria calla	JEOL database	Laville, R., et al, J. Nat. Prod. 72, 1589 (2009)
Monanchora arbuscula	JEOL database	Laville, R., et al, J. Nat. Prod. 72, 1589 (2009)

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	2.2	ALOGPS
logP	0.24	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	14.41	ChemAxon
pKa (Strongest Basic)	12	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	182.42 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	223.54 m³·mol⁻¹	ChemAxon
Polarizability	80.17 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Laville, R., et al. (2009). Laville, R., et al, J. Nat. Prod. 72, 1589 (2009). J. Nat. Prod..

Showing NP-Card for dinordehydrobatzelladine B (NP0034729)

MOL for NP0034729 (dinordehydrobatzelladine B)

3D MOL for NP0034729 (dinordehydrobatzelladine B)

3D SDF for NP0034729 (dinordehydrobatzelladine B)

3D-SDF for NP0034729 (dinordehydrobatzelladine B)

PDB for NP0034729 (dinordehydrobatzelladine B)

3D PDB for NP0034729 (dinordehydrobatzelladine B)

SMILES for NP0034729 (dinordehydrobatzelladine B)

INCHI for NP0034729 (dinordehydrobatzelladine B)

Structure for NP0034729 (dinordehydrobatzelladine B)

3D Structure for NP0034729 (dinordehydrobatzelladine B)