NP-MRD: Showing NP-Card for grahamine B (NP0036346)

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Record Information

Version

2.0

Created at

2021-06-20 19:32:37 UTC

Updated at

2021-06-30 00:07:57 UTC

NP-MRD ID

NP0036346

Secondary Accession Numbers

None

Natural Product Identification

Common Name

grahamine B

Provided By

JEOL Database JEOL Logo

Description

grahamine B is found in Schizanthus grahamii. grahamine B was first documented in 2011 (Cretton, S., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121323D          

 92 97  0  0  0  0            999 V2000
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   -4.4076   -4.8491    1.4892 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306202121323D          

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M  END
> <DATABASE_ID>
NP0036346

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]1([H])[C@@]([H])(C2=C([H])C([H])=C([H])C([H])=C2[H])[C@]([H])(C(=O)O[C@]2([H])C([H])([H])[C@]3([H])N(C([H])([H])[H])[C@]([H])(C2([H])[H])[C@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])C3([H])[H])[C@]1(C(=O)O[C@]1([H])C([H])([H])[C@@]2([H])N(C([H])([H])[H])[C@]1([H])C([H])([H])[C@]([H])(O[H])C2([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H46N2O9/c1-6-18(2)32(41)45-26-15-21-13-23(17-25(26)37(21)5)44-33(42)30-28(19-10-8-7-9-11-19)29(31(39)40)35(30,3)34(43)46-27-14-20-12-22(38)16-24(27)36(20)4/h6-11,20-30,38H,12-17H2,1-5H3,(H,39,40)/b18-6+/t20-,21-,22+,23+,24+,25+,26+,27+,28+,29+,30+,35-/m0/s1

> <INCHI_KEY>
BUFUGHAGZDAHJK-JXJJPCFTSA-N

> <FORMULA>
C35H46N2O9

> <MOLECULAR_WEIGHT>
638.758

> <EXACT_MASS>
638.320331069

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
68.0426669503336

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3S,4R)-2-({[(1S,3R,5R,6R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl]oxy}carbonyl)-2-methyl-3-({[(1S,3R,5R,6R)-8-methyl-6-{[(2E)-2-methylbut-2-enoyl]oxy}-8-azabicyclo[3.2.1]octan-3-yl]oxy}carbonyl)-4-phenylcyclobutane-1-carboxylic acid

> <ALOGPS_LOGP>
2.65

> <JCHEM_LOGP>
-0.25732422398086374

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.155868328599983

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.750383866098359

> <JCHEM_PKA_STRONGEST_BASIC>
8.377031055853317

> <JCHEM_POLAR_SURFACE_AREA>
142.91000000000003

> <JCHEM_REFRACTIVITY>
166.93709999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3S,4R)-2-({[(1S,3R,5R,6R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl]oxy}carbonyl)-2-methyl-3-({[(1S,3R,5R,6R)-8-methyl-6-{[(2E)-2-methylbut-2-enoyl]oxy}-8-azabicyclo[3.2.1]octan-3-yl]oxy}carbonyl)-4-phenylcyclobutane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 92 97  0  0  0  0  0  0  0  0999 V2000
   -2.6260   -3.8079   -2.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0983   -3.5700   -1.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7390   -4.4325   -0.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1362   -5.8371   -1.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1006   -4.0402    0.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4076   -4.8491    1.4892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0653   -2.6940    0.7951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3716   -2.2411    2.1164 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5821   -0.7190    2.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6092   -0.1790    3.1614 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2409    0.1786    2.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6210   -0.9950    1.7811 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2179   -0.7189    1.5935 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4084   -1.4015    0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1590   -2.2216   -0.1286 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8978   -1.0082    0.4861 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9548   -2.1477    0.4017 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6399   -2.6981    1.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8655   -3.3942    1.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4873   -3.8951    2.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8933   -3.7196    4.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6798   -3.0483    4.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0646   -2.5499    3.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7804   -1.2073   -0.5423 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8864   -0.3272    0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7482    0.5874    0.9148 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1351   -0.6464   -0.3017 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4308   -0.4819   -0.9014 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7787   -1.0719   -2.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5168    1.0811   -1.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2143    1.6785   -1.8635 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6814    1.7142   -0.1724 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6740    3.1429   -0.2444 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9950    3.7125    1.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1346    4.6035    0.4764 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4552    3.8272    0.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2935    2.5813   -0.5560 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5703    2.1022   -0.9713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3944    2.8407   -1.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8313    3.7053   -1.4113 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2790    4.9760   -0.8899 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2543    6.0651   -0.9085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8176   -2.3224    2.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2301   -2.4475    3.1383 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3640   -1.3095    4.0752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4394   -1.4988    5.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1626   -3.1482   -3.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5585   -3.5740   -3.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7571   -4.8366   -3.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8420   -2.5762   -1.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5266   -6.5541   -0.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1891   -6.0089   -0.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0291   -6.0656   -2.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3026   -2.7110    2.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4281   -0.2698    1.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6131   -0.4998    2.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0099    0.7020    3.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5544    0.5042    3.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3424    1.0397    1.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1008   -1.0372    0.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1527   -0.3079    1.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5630   -3.0122   -0.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3495   -3.5517    0.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4330   -4.4243    2.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3716   -4.1084    4.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2053   -2.9116    5.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1116   -2.0362    3.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2003   -1.7637   -1.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7094   -0.0161    0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7080   -2.1634   -2.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7675   -0.6734   -2.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3608   -0.8130   -3.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7045    3.5216   -0.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7190    4.3276    1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6356    2.9374    1.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3083    5.4742    1.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8368    3.5283    1.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2248    4.4857   -0.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8563    1.7788    0.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9685    2.7905   -1.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0832    1.8833   -2.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9747    3.3384   -2.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4345    3.8509   -2.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5488    6.2870   -1.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624    5.8583   -0.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8014    6.9786   -0.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0656   -2.4043    3.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6155   -3.1653    1.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3085   -3.4158    3.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2233   -2.3650    5.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4256   -1.6467    4.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4995   -0.6297    5.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
 44  8  1  0
  9  8  1  0
 33 32  1  0
 12 13  1  0
 13 14  1  0
 41 40  1  0
 14 15  2  0
 14 16  1  0
 40 39  1  0
 17 18  1  0
 39 37  1  0
 18 19  2  0
 24 28  1  0
 19 20  1  0
 28 16  1  0
 20 21  2  0
 16 17  1  0
 21 22  1  0
 24 17  1  0
 22 23  2  0
 23 18  1  0
 24 25  1  0
 40 33  1  0
 25 27  1  0
 34 33  1  0
 25 26  2  0
 28 30  1  1
 41 42  1  0
 30 31  2  0
 30 32  1  0
 37 36  1  0
  8  7  1  0
 37 38  1  0
  7  5  1  0
 35 36  1  0
  5  6  2  0
 12 11  1  0
  5  3  1  0
 10 11  1  0
  3  2  2  0
  3  4  1  0
 45 44  1  0
  2  1  1  0
 44 43  1  0
 45 46  1  0
 43 12  1  0
 28 29  1  0
 10  9  1  0
 35 41  1  0
 35 34  1  0
 10 45  1  0
 40 83  1  6
 37 79  1  1
 36 77  1  0
 36 78  1  0
 35 76  1  1
 39 81  1  0
 39 82  1  0
 34 74  1  0
 34 75  1  0
 33 73  1  6
 42 84  1  0
 42 85  1  0
 42 86  1  0
 38 80  1  0
 24 68  1  6
 16 61  1  1
 17 62  1  6
 44 89  1  1
 12 60  1  6
 11 58  1  0
 11 59  1  0
 10 57  1  1
 43 87  1  0
 43 88  1  0
  9 55  1  0
  9 56  1  0
  8 54  1  1
 19 63  1  0
 20 64  1  0
 21 65  1  0
 22 66  1  0
 23 67  1  0
 27 69  1  0
  2 50  1  0
  4 51  1  0
  4 52  1  0
  4 53  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
 46 90  1  0
 46 91  1  0
 46 92  1  0
 29 70  1  0
 29 71  1  0
 29 72  1  0
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      -2.626  -3.808  -2.987  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.098  -3.570  -1.588  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.739  -4.433  -0.773  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.136  -5.837  -1.121  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.101  -4.040   0.625  0.00  0.00           C+0
HETATM    6  O   UNK     0      -4.408  -4.849   1.489  0.00  0.00           O+0
HETATM    7  O   UNK     0      -4.065  -2.694   0.795  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.372  -2.241   2.116  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.582  -0.719   2.104  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.609  -0.179   3.161  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.241   0.179   2.555  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.621  -0.995   1.781  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.218  -0.719   1.593  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.408  -1.401   0.590  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.159  -2.222  -0.129  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.898  -1.008   0.486  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.955  -2.148   0.402  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.640  -2.698   1.728  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.865  -3.394   1.675  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.487  -3.895   2.822  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.893  -3.720   4.066  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.680  -3.048   4.158  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.065  -2.550   3.005  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.780  -1.207  -0.542  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.886  -0.327   0.112  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.748   0.587   0.915  0.00  0.00           O+0
HETATM   27  O   UNK     0       6.135  -0.646  -0.302  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.431  -0.482  -0.901  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.779  -1.072  -2.162  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.517   1.081  -1.047  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.214   1.679  -1.863  0.00  0.00           O+0
HETATM   32  O   UNK     0       1.681   1.714  -0.172  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.674   3.143  -0.244  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.995   3.712   1.010  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.135   4.604   0.476  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.455   3.827   0.324  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.294   2.581  -0.556  0.00  0.00           C+0
HETATM   38  O   UNK     0      -2.570   2.102  -0.971  0.00  0.00           O+0
HETATM   39  C   UNK     0      -0.394   2.841  -1.772  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.831   3.705  -1.411  0.00  0.00           C+0
HETATM   41  N   UNK     0       0.279   4.976  -0.890  0.00  0.00           N+0
HETATM   42  C   UNK     0       1.254   6.065  -0.909  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.818  -2.322   2.533  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.230  -2.447   3.138  0.00  0.00           C+0
HETATM   45  N   UNK     0      -3.364  -1.310   4.075  0.00  0.00           N+0
HETATM   46  C   UNK     0      -4.439  -1.499   5.046  0.00  0.00           C+0
HETATM   47  H   UNK     0      -3.163  -3.148  -3.676  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.559  -3.574  -3.055  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.757  -4.837  -3.327  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.842  -2.576  -1.221  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.527  -6.554  -0.561  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.189  -6.009  -0.870  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.029  -6.066  -2.183  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.303  -2.711   2.461  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.428  -0.270   1.117  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.613  -0.500   2.408  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.010   0.702   3.676  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.554   0.504   3.349  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.342   1.040   1.885  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.101  -1.037   0.796  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.153  -0.308   1.299  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.563  -3.012  -0.159  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.349  -3.552   0.712  0.00  0.00           H+0
HETATM   64  H   UNK     0       6.433  -4.424   2.740  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.372  -4.108   4.961  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.205  -2.912   5.126  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.112  -2.036   3.117  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.200  -1.764  -1.393  0.00  0.00           H+0
HETATM   69  H   UNK     0       6.709  -0.016   0.183  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.708  -2.163  -2.126  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.768  -0.673  -2.297  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.361  -0.813  -3.053  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.704   3.522  -0.277  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.719   4.328   1.559  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.636   2.937   1.696  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.308   5.474   1.119  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.837   3.528   1.308  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.225   4.486  -0.102  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.856   1.779   0.046  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.969   2.791  -1.533  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.083   1.883  -2.206  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.975   3.338  -2.561  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.435   3.851  -2.315  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.549   6.287  -1.940  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.162   5.858  -0.333  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.801   6.979  -0.508  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.066  -2.404   3.330  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.615  -3.165   1.862  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.309  -3.416   3.646  0.00  0.00           H+0
HETATM   90  H   UNK     0      -4.223  -2.365   5.681  0.00  0.00           H+0
HETATM   91  H   UNK     0      -5.426  -1.647   4.595  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.500  -0.630   5.711  0.00  0.00           H+0
CONECT    1    2   47   48   49                                             
CONECT    2    3    1   50                                                  
CONECT    3    5    2    4                                                  
CONECT    4    3   51   52   53                                             
CONECT    5    7    6    3                                                  
CONECT    6    5                                                            
CONECT    7    8    5                                                       
CONECT    8   44    9    7   54                                             
CONECT    9    8   10   55   56                                             
CONECT   10   11    9   45   57                                             
CONECT   11   12   10   58   59                                             
CONECT   12   13   11   43   60                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   28   17   61                                             
CONECT   17   18   16   24   62                                             
CONECT   18   17   19   23                                                  
CONECT   19   18   20   63                                                  
CONECT   20   19   21   64                                                  
CONECT   21   20   22   65                                                  
CONECT   22   21   23   66                                                  
CONECT   23   22   18   67                                                  
CONECT   24   28   17   25   68                                             
CONECT   25   24   27   26                                                  
CONECT   26   25                                                            
CONECT   27   25   69                                                       
CONECT   28   24   16   30   29                                             
CONECT   29   28   70   71   72                                             
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   33   30                                                       
CONECT   33   32   40   34   73                                             
CONECT   34   33   35   74   75                                             
CONECT   35   36   41   34   76                                             
CONECT   36   37   35   77   78                                             
CONECT   37   39   36   38   79                                             
CONECT   38   37   80                                                       
CONECT   39   40   37   81   82                                             
CONECT   40   41   39   33   83                                             
CONECT   41   40   42   35                                                  
CONECT   42   41   84   85   86                                             
CONECT   43   44   12   87   88                                             
CONECT   44    8   45   43   89                                             
CONECT   45   44   46   10                                                  
CONECT   46   45   90   91   92                                             
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    2                                                            
CONECT   51    4                                                            
CONECT   52    4                                                            
CONECT   53    4                                                            
CONECT   54    8                                                            
CONECT   55    9                                                            
CONECT   56    9                                                            
CONECT   57   10                                                            
CONECT   58   11                                                            
CONECT   59   11                                                            
CONECT   60   12                                                            
CONECT   61   16                                                            
CONECT   62   17                                                            
CONECT   63   19                                                            
CONECT   64   20                                                            
CONECT   65   21                                                            
CONECT   66   22                                                            
CONECT   67   23                                                            
CONECT   68   24                                                            
CONECT   69   27                                                            
CONECT   70   29                                                            
CONECT   71   29                                                            
CONECT   72   29                                                            
CONECT   73   33                                                            
CONECT   74   34                                                            
CONECT   75   34                                                            
CONECT   76   35                                                            
CONECT   77   36                                                            
CONECT   78   36                                                            
CONECT   79   37                                                            
CONECT   80   38                                                            
CONECT   81   39                                                            
CONECT   82   39                                                            
CONECT   83   40                                                            
CONECT   84   42                                                            
CONECT   85   42                                                            
CONECT   86   42                                                            
CONECT   87   43                                                            
CONECT   88   43                                                            
CONECT   89   44                                                            
CONECT   90   46                                                            
CONECT   91   46                                                            
CONECT   92   46                                                            
MASTER        0    0    0    0    0    0    0    0   92    0  194    0
END

RDKit          3D

92 97  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₄₆N₂O₉

Average Mass

638.7580 Da

Monoisotopic Mass

638.32033 Da

IUPAC Name

(1S,2S,3S,4R)-2-({[(1S,3R,5R,6R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl]oxy}carbonyl)-2-methyl-3-({[(1S,3R,5R,6R)-8-methyl-6-{[(2E)-2-methylbut-2-enoyl]oxy}-8-azabicyclo[3.2.1]octan-3-yl]oxy}carbonyl)-4-phenylcyclobutane-1-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@@]1([H])[C@@]([H])(C2=C([H])C([H])=C([H])C([H])=C2[H])[C@]([H])(C(=O)O[C@]2([H])C([H])([H])[C@]3([H])N(C([H])([H])[H])[C@]([H])(C2([H])[H])[C@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])C3([H])[H])[C@]1(C(=O)O[C@]1([H])C([H])([H])[C@@]2([H])N(C([H])([H])[H])[C@]1([H])C([H])([H])[C@]([H])(O[H])C2([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C35H46N2O9/c1-6-18(2)32(41)45-26-15-21-13-23(17-25(26)37(21)5)44-33(42)30-28(19-10-8-7-9-11-19)29(31(39)40)35(30,3)34(43)46-27-14-20-12-22(38)16-24(27)36(20)4/h6-11,20-30,38H,12-17H2,1-5H3,(H,39,40)/b18-6+/t20-,21-,22+,23+,24+,25+,26+,27+,28+,29+,30+,35-/m0/s1

InChI Key

BUFUGHAGZDAHJK-JXJJPCFTSA-N

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
Schizanthus grahamii	JEOL database	Cretton, S., et al, J. Nat. Prod. 74, 2388 (2011)

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	2.65	ALOGPS
logP	-0.26	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	3.75	ChemAxon
pKa (Strongest Basic)	8.38	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	142.91 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	166.94 m³·mol⁻¹	ChemAxon
Polarizability	68.04 Å³	ChemAxon
Number of Rings	6	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

Cretton, S., et al. (2011). Cretton, S., et al, J. Nat. Prod. 74, 2388 (2011). J. Nat. Prod..

Showing NP-Card for grahamine B (NP0036346)

MOL for NP0036346 (grahamine B)

3D MOL for NP0036346 (grahamine B)

3D SDF for NP0036346 (grahamine B)

3D-SDF for NP0036346 (grahamine B)

PDB for NP0036346 (grahamine B)

3D PDB for NP0036346 (grahamine B)

SMILES for NP0036346 (grahamine B)

INCHI for NP0036346 (grahamine B)

Structure for NP0036346 (grahamine B)

3D Structure for NP0036346 (grahamine B)