NP-MRD: Showing NP-Card for O-acetyl-E-seco-macralstonine (NP0036716)

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Record Information

Version

2.0

Created at

2021-06-20 19:48:59 UTC

Updated at

2021-06-30 00:08:30 UTC

NP-MRD ID

NP0036716

Secondary Accession Numbers

None

Natural Product Identification

Common Name

O-acetyl-E-seco-macralstonine

Provided By

JEOL Database JEOL Logo

Description

O-acetyl-E-seco-macralstonine is found in Alstonia angustifolia and Alstonia macrophylla. O-acetyl-E-seco-macralstonine was first documented in 2012 (Lim, S. -H., et al.). Based on a literature review very few articles have been published on [(1S,12S,13R,14R)-14-[(2R)-1-[(1S,12S,13R,18R)-17-acetyl-6-methoxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.0²,¹⁰.0⁴,⁹.0¹³,¹⁸]Icosa-2(10),4(9),5,7,16-pentaen-7-yl]-3-oxobutan-2-yl]-3,16-dimethyl-3,16-diazatetracyclo[10.3.1.0²,¹⁰.0⁴,⁹]Hexadeca-2(10),4,6,8-tetraen-13-yl]methyl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121493D          

109117  0  0  0  0            999 V2000
    4.3188   -3.9260   -1.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2010   -3.9001   -0.4876 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0137   -3.4314   -0.9979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7763   -3.2609   -2.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5175   -2.7912   -2.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4981   -2.5063   -1.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2477   -2.6915   -0.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0096   -3.1473   -0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2481   -3.3232    1.4336 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7609   -2.0846    2.2049 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0397   -1.5511    1.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373   -2.1946    1.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0415   -0.6148    0.7441 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7013   -0.9647    2.4592 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3303    0.2262    3.2393 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3179    1.3266    3.6073 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.2360    3.0045    1.6505 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4845    3.6944    1.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2334    0.4105    2.3283 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.6030   -1.4435    3.1901 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3104   -2.2946    4.4536 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5246   -2.7732    5.0663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0504   -3.9134    4.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2926   -4.2915    5.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5933   -4.5410    3.6005 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5880    1.6712    5.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6187   -2.0690   -2.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0238   -2.5255   -4.0503 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7940   -2.6863   -5.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1622   -1.6199   -5.0664 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8930   -0.1323   -5.3655 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2344    0.7808   -4.1664 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1914    2.2268   -4.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8878    2.9213   -4.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2716    2.5403   -3.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7665    3.7775   -5.6555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3075    2.9536   -4.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5871    2.4956   -4.5456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7109    1.0677   -4.4442 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.1968   -4.6991   -2.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2018   -4.1839   -0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5303   -3.4859   -3.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3254   -3.7004    1.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0853   -2.4320    3.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6039   -1.8401    2.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4033   -0.5830    1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1365    0.6795    2.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8338    2.0784    4.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0565   -4.4556    6.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9663   -3.7544   -5.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2568   -2.2703   -6.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7426   -2.1553   -5.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4807    0.1634   -6.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

109117  0  0  0  0  0  0  0  0999 V2000
    4.3188   -3.9260   -1.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2010   -3.9001   -0.4876 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0137   -3.4314   -0.9979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7763   -3.2609   -2.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5175   -2.7912   -2.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4981   -2.5063   -1.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2477   -2.6915   -0.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0096   -3.1473   -0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2481   -3.3232    1.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7609   -2.0846    2.2049 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0397   -1.5511    1.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373   -2.1946    1.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0415   -0.6148    0.7441 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7013   -0.9647    2.4592 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3303    0.2262    3.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3179    1.3266    3.6073 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.4426    1.5491    1.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7205    2.4369    0.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7914    2.5750   -0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7728    3.6115   -1.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6560    3.3429    0.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202121493D          

109117  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0036716

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C2=C(C([H])=C1[H])C1=C(N2C([H])([H])[H])[C@@]2([H])N(C([H])([H])[H])[C@@]([H])(C1([H])[H])[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(C2([H])[H])[C@]([H])(C(=O)C([H])([H])[H])C([H])([H])C1=C([H])C2=C(C([H])=C1OC([H])([H])[H])N(C1=C2C([H])([H])[C@]2([H])N(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@@]1([H])C(=C([H])OC([H])([H])[C@@]21[H])C(=O)C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C45H54N4O6/c1-23(50)28(29-15-41-44-32(27-11-9-10-12-37(27)48(44)6)17-39(47(41)5)36(29)22-55-25(3)52)13-26-14-31-33-18-38-35-21-54-20-34(24(2)51)30(35)16-42(46(38)4)45(33)49(7)40(31)19-43(26)53-8/h9-12,14,19-20,28-30,35-36,38-39,41-42H,13,15-18,21-22H2,1-8H3/t28-,29-,30-,35+,36+,38-,39-,41-,42-/m0/s1

> <INCHI_KEY>
NFKJYVQYFJFHMU-LJVRBLHXSA-N

> <FORMULA>
C45H54N4O6

> <MOLECULAR_WEIGHT>
746.949

> <EXACT_MASS>
746.404335475

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
81.91911663481781

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S,12S,13R,14R)-14-[(2R)-1-[(1S,12S,13R,18R)-17-acetyl-6-methoxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.0^{2,10}.0^{4,9}.0^{13,18}]icosa-2(10),4(9),5,7,16-pentaen-7-yl]-3-oxobutan-2-yl]-3,16-dimethyl-3,16-diazatetracyclo[10.3.1.0^{2,10}.0^{4,9}]hexadeca-2(10),4(9),5,7-tetraen-13-yl]methyl acetate

> <ALOGPS_LOGP>
4.49

> <JCHEM_LOGP>
4.679252879

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.563455986684016

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.95722952224307

> <JCHEM_PKA_STRONGEST_BASIC>
6.672458937033541

> <JCHEM_POLAR_SURFACE_AREA>
95.24000000000001

> <JCHEM_REFRACTIVITY>
213.51469999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,12S,13R,14R)-14-[(2R)-1-[(1S,12S,13R,18R)-17-acetyl-6-methoxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.0^{2,10}.0^{4,9}.0^{13,18}]icosa-2(10),4(9),5,7,16-pentaen-7-yl]-3-oxobutan-2-yl]-3,16-dimethyl-3,16-diazatetracyclo[10.3.1.0^{2,10}.0^{4,9}]hexadeca-2(10),4(9),5,7-tetraen-13-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

109117  0  0  0  0  0  0  0  0999 V2000
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    0.5175   -2.7912   -2.7830 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2344    0.7808   -4.1664 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1914    2.2268   -4.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8878    2.9213   -4.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2716    2.5403   -3.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7665    3.7775   -5.6555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3075    2.9536   -4.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5871    2.4956   -4.5456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7109    1.0677   -4.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6165    0.4426   -3.5630 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8308   -1.0814   -3.3712 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9837   -1.6511   -2.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5884   -1.7489   -4.6772 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0402   -3.1396   -4.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4972   -2.9436   -1.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1968   -4.6991   -2.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2018   -4.1839   -0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5303   -3.4859   -3.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0380   -2.4789    0.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590   -4.1471    1.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3254   -3.7004    1.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0853   -2.4320    3.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2391   -3.2822    1.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1290   -1.9238    1.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4033   -0.5830    1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9825   -2.1970   -5.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7174    0.6541   -5.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6979    0.8684   -4.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8867   -1.2131   -3.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9161   -0.9173   -1.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4936   -2.5359   -1.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9200   -3.5686   -5.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5101   -3.7829   -3.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
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 39 40  1  0
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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       4.319  -3.926  -1.367  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.201  -3.900  -0.488  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.014  -3.431  -0.998  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.776  -3.261  -2.370  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.518  -2.791  -2.783  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.498  -2.506  -1.869  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.248  -2.692  -0.496  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.010  -3.147  -0.054  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.248  -3.323   1.434  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.761  -2.085   2.205  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.040  -1.551   1.544  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.337  -2.195   1.970  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.042  -0.615   0.744  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.701  -0.965   2.459  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.330   0.226   3.239  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.318   1.327   3.607  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.267   1.957   2.377  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.443   1.549   1.779  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.720   2.437   0.710  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.791   2.575  -0.194  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.773   3.611  -1.132  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.699   4.494  -1.192  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.621   4.375  -0.309  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.656   3.343   0.645  0.00  0.00           C+0
HETATM   25  N   UNK     0       0.236   3.005   1.651  0.00  0.00           N+0
HETATM   26  C   UNK     0       1.484   3.694   1.887  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.233   0.411   2.328  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.538  -0.245   3.571  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.603  -1.444   3.190  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.310  -2.295   4.454  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.525  -2.773   5.066  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.050  -3.913   4.545  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.293  -4.292   5.291  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.593  -4.541   3.600  0.00  0.00           O+0
HETATM   35  N   UNK     0      -0.749   0.691   4.416  0.00  0.00           N+0
HETATM   36  C   UNK     0      -1.588   1.671   5.102  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.619  -2.069  -2.618  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.268  -2.083  -3.954  0.00  0.00           C+0
HETATM   39  N   UNK     0       0.024  -2.526  -4.050  0.00  0.00           N+0
HETATM   40  C   UNK     0       0.794  -2.686  -5.264  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.162  -1.620  -5.066  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.893  -0.132  -5.365  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.234   0.781  -4.166  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.191   2.227  -4.573  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.888   2.921  -4.780  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.272   2.540  -3.896  0.00  0.00           C+0
HETATM   47  O   UNK     0      -0.767   3.777  -5.656  0.00  0.00           O+0
HETATM   48  C   UNK     0      -3.308   2.954  -4.724  0.00  0.00           C+0
HETATM   49  O   UNK     0      -4.587   2.496  -4.546  0.00  0.00           O+0
HETATM   50  C   UNK     0      -4.711   1.068  -4.444  0.00  0.00           C+0
HETATM   51  C   UNK     0      -3.616   0.443  -3.563  0.00  0.00           C+0
HETATM   52  C   UNK     0      -3.831  -1.081  -3.371  0.00  0.00           C+0
HETATM   53  C   UNK     0      -2.984  -1.651  -2.179  0.00  0.00           C+0
HETATM   54  N   UNK     0      -3.588  -1.749  -4.677  0.00  0.00           N+0
HETATM   55  C   UNK     0      -4.040  -3.140  -4.688  0.00  0.00           C+0
HETATM   56  H   UNK     0       4.497  -2.944  -1.817  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.197  -4.699  -2.132  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.202  -4.184  -0.774  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.530  -3.486  -3.113  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.038  -2.479   0.217  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.959  -4.147   1.581  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.325  -3.700   1.887  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.085  -2.432   3.195  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.604  -1.840   2.968  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.239  -3.282   1.977  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.129  -1.924   1.266  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.403  -0.583   1.474  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.136   0.680   2.653  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.798  -0.151   4.159  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.834   2.078   4.217  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.636   1.896  -0.150  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.608   3.729  -1.818  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.700   5.292  -1.931  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.207   5.074  -0.358  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.256   4.678   2.304  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.105   3.129   2.584  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.017   3.792   0.937  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.416  -0.337   1.548  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.210   0.801   2.642  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.353  -0.659   4.178  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.173  -2.077   2.501  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.213  -1.706   5.214  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.333  -3.153   4.237  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.696  -5.220   4.877  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.057  -4.456   6.345  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.043  -3.505   5.182  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.978   2.295   5.765  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.316   1.161   5.743  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.140   2.334   4.428  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.966  -3.754  -5.419  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.257  -2.270  -6.117  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.743  -2.155  -5.148  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.982  -2.197  -5.981  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.481   0.163  -6.246  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.840   0.010  -5.644  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.492   0.620  -3.376  0.00  0.00           H+0
HETATM   97  H   UNK     0      -0.064   2.349  -2.874  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.769   1.656  -4.301  0.00  0.00           H+0
HETATM   99  H   UNK     0       0.983   3.371  -3.859  0.00  0.00           H+0
HETATM  100  H   UNK     0      -3.314   4.009  -4.974  0.00  0.00           H+0
HETATM  101  H   UNK     0      -4.717   0.654  -5.460  0.00  0.00           H+0
HETATM  102  H   UNK     0      -5.698   0.868  -4.012  0.00  0.00           H+0
HETATM  103  H   UNK     0      -3.684   0.929  -2.581  0.00  0.00           H+0
HETATM  104  H   UNK     0      -4.887  -1.213  -3.096  0.00  0.00           H+0
HETATM  105  H   UNK     0      -2.916  -0.917  -1.368  0.00  0.00           H+0
HETATM  106  H   UNK     0      -3.494  -2.536  -1.777  0.00  0.00           H+0
HETATM  107  H   UNK     0      -3.920  -3.569  -5.689  0.00  0.00           H+0
HETATM  108  H   UNK     0      -5.110  -3.191  -4.457  0.00  0.00           H+0
HETATM  109  H   UNK     0      -3.510  -3.783  -3.979  0.00  0.00           H+0
CONECT    1    2   56   57   58                                             
CONECT    2    3    1                                                       
CONECT    3    2    8    4                                                  
CONECT    4    3    5   59                                                  
CONECT    5   39    6    4                                                  
CONECT    6    5    7   37                                                  
CONECT    7    6    8   60                                                  
CONECT    8    9    7    3                                                  
CONECT    9    8   10   61   62                                             
CONECT   10   14   11   63    9                                             
CONECT   11   10   12   13                                                  
CONECT   12   11   64   65   66                                             
CONECT   13   11                                                            
CONECT   14   29   15   10   67                                             
CONECT   15   16   14   68   69                                             
CONECT   16   17   35   15   70                                             
CONECT   17   25   18   16                                                  
CONECT   18   19   17   27                                                  
CONECT   19   18   24   20                                                  
CONECT   20   19   21   71                                                  
CONECT   21   20   22   72                                                  
CONECT   22   21   23   73                                                  
CONECT   23   22   24   74                                                  
CONECT   24   25   19   23                                                  
CONECT   25   24   17   26                                                  
CONECT   26   25   75   76   77                                             
CONECT   27   18   28   78   79                                             
CONECT   28   35   27   29   80                                             
CONECT   29   28   14   30   81                                             
CONECT   30   29   31   82   83                                             
CONECT   31   30   32                                                       
CONECT   32   31   34   33                                                  
CONECT   33   32   84   85   86                                             
CONECT   34   32                                                            
CONECT   35   16   28   36                                                  
CONECT   36   35   87   88   89                                             
CONECT   37   53    6   38                                                  
CONECT   38   41   39   37                                                  
CONECT   39   40    5   38                                                  
CONECT   40   39   90   91   92                                             
CONECT   41   38   54   93   42                                             
CONECT   42   41   43   94   95                                             
CONECT   43   96   51   42   44                                             
CONECT   44   45   43   48                                                  
CONECT   45   44   47   46                                                  
CONECT   46   45   97   98   99                                             
CONECT   47   45                                                            
CONECT   48   44   49  100                                                  
CONECT   49   50   48                                                       
CONECT   50   49   51  101  102                                             
CONECT   51  103   52   43   50                                             
CONECT   52   54   53  104   51                                             
CONECT   53   37   52  105  106                                             
CONECT   54   41   52   55                                                  
CONECT   55   54  107  108  109                                             
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    4                                                            
CONECT   60    7                                                            
CONECT   61    9                                                            
CONECT   62    9                                                            
CONECT   63   10                                                            
CONECT   64   12                                                            
CONECT   65   12                                                            
CONECT   66   12                                                            
CONECT   67   14                                                            
CONECT   68   15                                                            
CONECT   69   15                                                            
CONECT   70   16                                                            
CONECT   71   20                                                            
CONECT   72   21                                                            
CONECT   73   22                                                            
CONECT   74   23                                                            
CONECT   75   26                                                            
CONECT   76   26                                                            
CONECT   77   26                                                            
CONECT   78   27                                                            
CONECT   79   27                                                            
CONECT   80   28                                                            
CONECT   81   29                                                            
CONECT   82   30                                                            
CONECT   83   30                                                            
CONECT   84   33                                                            
CONECT   85   33                                                            
CONECT   86   33                                                            
CONECT   87   36                                                            
CONECT   88   36                                                            
CONECT   89   36                                                            
CONECT   90   40                                                            
CONECT   91   40                                                            
CONECT   92   40                                                            
CONECT   93   41                                                            
CONECT   94   42                                                            
CONECT   95   42                                                            
CONECT   96   43                                                            
CONECT   97   46                                                            
CONECT   98   46                                                            
CONECT   99   46                                                            
CONECT  100   48                                                            
CONECT  101   50                                                            
CONECT  102   50                                                            
CONECT  103   51                                                            
CONECT  104   52                                                            
CONECT  105   53                                                            
CONECT  106   53                                                            
CONECT  107   55                                                            
CONECT  108   55                                                            
CONECT  109   55                                                            
MASTER        0    0    0    0    0    0    0    0  109    0  234    0
END

RDKit          3D

109117  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Value	Source
[(1S,12S,13R,14R)-14-[(2R)-1-[(1S,12S,13R,18R)-17-Acetyl-6-methoxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.0,.0,.0,]icosa-2(10),4(9),5,7,16-pentaen-7-yl]-3-oxobutan-2-yl]-3,16-dimethyl-3,16-diazatetracyclo[10.3.1.0,.0,]hexadeca-2(10),4,6,8-tetraen-13-yl]methyl acetic acid	Generator

Chemical Formula

C₄₅H₅₄N₄O₆

Average Mass

746.9490 Da

Monoisotopic Mass

746.40434 Da

IUPAC Name

[(1S,12S,13R,14R)-14-[(2R)-1-[(1S,12S,13R,18R)-17-acetyl-6-methoxy-3,20-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.0^{2,10}.0^{4,9}.0^{13,18}]icosa-2(10),4(9),5,7,16-pentaen-7-yl]-3-oxobutan-2-yl]-3,16-dimethyl-3,16-diazatetracyclo[10.3.1.0^{2,10}.0^{4,9}]hexadeca-2(10),4(9),5,7-tetraen-13-yl]methyl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])C2=C(C([H])=C1[H])C1=C(N2C([H])([H])[H])[C@@]2([H])N(C([H])([H])[H])[C@@]([H])(C1([H])[H])[C@]([H])(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(C2([H])[H])[C@]([H])(C(=O)C([H])([H])[H])C([H])([H])C1=C([H])C2=C(C([H])=C1OC([H])([H])[H])N(C1=C2C([H])([H])[C@]2([H])N(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@@]1([H])C(=C([H])OC([H])([H])[C@@]21[H])C(=O)C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C45H54N4O6/c1-23(50)28(29-15-41-44-32(27-11-9-10-12-37(27)48(44)6)17-39(47(41)5)36(29)22-55-25(3)52)13-26-14-31-33-18-38-35-21-54-20-34(24(2)51)30(35)16-42(46(38)4)45(33)49(7)40(31)19-43(26)53-8/h9-12,14,19-20,28-30,35-36,38-39,41-42H,13,15-18,21-22H2,1-8H3/t28-,29-,30-,35+,36+,38-,39-,41-,42-/m0/s1

InChI Key

NFKJYVQYFJFHMU-LJVRBLHXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Alstonia angustifolia	JEOL database	Lim, S. -H., et al, J. Nat. Prod. 75, 942 (2012)
Alstonia macrophylla	JEOL database	Lim, S. -H., et al, J. Nat. Prod. 75, 942 (2012)

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	4.49	ALOGPS
logP	4.68	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	18.96	ChemAxon
pKa (Strongest Basic)	6.67	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	95.24 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	213.51 m³·mol⁻¹	ChemAxon
Polarizability	81.92 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

59052593

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lim, S. -H., et al. (2012). Lim, S. -H., et al, J. Nat. Prod. 75, 942 (2012). J. Nat. Prod..

Showing NP-Card for O-acetyl-E-seco-macralstonine (NP0036716)

MOL for NP0036716 (O-acetyl-E-seco-macralstonine)

3D MOL for NP0036716 (O-acetyl-E-seco-macralstonine)

3D SDF for NP0036716 (O-acetyl-E-seco-macralstonine)

3D-SDF for NP0036716 (O-acetyl-E-seco-macralstonine)

PDB for NP0036716 (O-acetyl-E-seco-macralstonine)

3D PDB for NP0036716 (O-acetyl-E-seco-macralstonine)

SMILES for NP0036716 (O-acetyl-E-seco-macralstonine)

INCHI for NP0036716 (O-acetyl-E-seco-macralstonine)

Structure for NP0036716 (O-acetyl-E-seco-macralstonine)

3D Structure for NP0036716 (O-acetyl-E-seco-macralstonine)