NP-MRD: Showing NP-Card for (2s)-n-[(3s,4s,7s,10e)-5,8-dihydroxy-7-[hydroxy(phenyl)methyl]-3-isopropyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-3-phenylpropanimidic acid (NP0219277)

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Record Information

Version

2.0

Created at

2022-09-05 20:13:06 UTC

Updated at

2022-09-05 20:13:06 UTC

NP-MRD ID

NP0219277

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s)-n-[(3s,4s,7s,10e)-5,8-dihydroxy-7-[hydroxy(phenyl)methyl]-3-isopropyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-3-phenylpropanimidic acid

Description

(2s)-n-[(3s,4s,7s,10e)-5,8-dihydroxy-7-[hydroxy(phenyl)methyl]-3-isopropyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-3-phenylpropanimidic acid is found in Scutia buxifolia. Based on a literature review very few articles have been published on (2S)-N-[(3S,4S,7S,10Z)-5,8-dihydroxy-7-[hydroxy(phenyl)methyl]-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]Hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-3-phenylpropanimidic acid.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309052222132D          

 43 46  0  0  1  0            999 V2000
    2.6246   -1.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9363   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982   -1.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9861   -0.4105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1696   -0.1851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6235    0.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3724    0.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4775    1.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8562    2.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1026    1.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0309    1.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4126    2.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1884    3.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0404    3.0920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6981    2.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3725    3.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0062    1.7268    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8232    1.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1326    2.6060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3308    1.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1479    1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6555    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3461   -0.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5291   -0.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0215    0.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9315    0.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5086    0.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1094   -0.3850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8177   -0.2860    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1170   -1.0548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9324   -1.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4486   -0.5366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2316   -1.9489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7154   -2.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0146   -3.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8301   -3.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1293   -4.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6131   -4.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7977   -4.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4984   -4.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0471   -2.0742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5633   -1.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3463   -2.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 13  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  4  0  0  0
 27 29  1  0  0  0  0
  4 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  2  0  0  0  0
 31 32  1  4  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
 33 41  1  1  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
M  END


  Mrv1652309052222132D          

 43 46  0  0  1  0            999 V2000
    2.6246   -1.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9363   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982   -1.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9861   -0.4105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1696   -0.1851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6235    0.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3724    0.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4775    1.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8562    2.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1026    1.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0309    1.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4126    2.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1884    3.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0404    3.0920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6981    2.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3725    3.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0062    1.7268    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8232    1.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1326    2.6060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3308    1.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1479    1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6555    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3461   -0.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5291   -0.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0215    0.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9315    0.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5086    0.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1094   -0.3850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8177   -0.2860    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1170   -1.0548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9324   -1.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4486   -0.5366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2316   -1.9489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7154   -2.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0146   -3.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8301   -3.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1293   -4.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6131   -4.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7977   -4.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4984   -4.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0471   -2.0742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5633   -1.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3463   -2.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 13  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  4  0  0  0
 27 29  1  0  0  0  0
  4 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  2  0  0  0  0
 31 32  1  4  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
 33 41  1  1  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0219277

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@@H]1OC2=CC=C(C=C2)\C=C/N=C(O)[C@@H](N=C(O)[C@H]1N=C(O)[C@H](CC1=CC=CC=C1)N(C)C)C(O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H40N4O5/c1-22(2)31-29(37-32(40)27(38(3)4)21-24-11-7-5-8-12-24)34(42)36-28(30(39)25-13-9-6-10-14-25)33(41)35-20-19-23-15-17-26(43-31)18-16-23/h5-20,22,27-31,39H,21H2,1-4H3,(H,35,41)(H,36,42)(H,37,40)/b20-19-/t27-,28-,29-,30?,31-/m0/s1

> <INCHI_KEY>
YCOHIMQJGPGODE-MOICAZCOSA-N

> <FORMULA>
C34H40N4O5

> <MOLECULAR_WEIGHT>
584.717

> <EXACT_MASS>
584.299870404

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
62.342227179407

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(3S,4S,7S,10E)-5,8-dihydroxy-7-[hydroxy(phenyl)methyl]-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-3-phenylpropanimidic acid

> <JCHEM_LOGP>
-1.600001075229082

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
1.9155060966222814

> <JCHEM_PKA_STRONGEST_ACIDIC>
-6.452703824707698

> <JCHEM_PKA_STRONGEST_BASIC>
11.288539661685892

> <JCHEM_POLAR_SURFACE_AREA>
130.47

> <JCHEM_REFRACTIVITY>
166.51159999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(3S,4S,7S,10E)-5,8-dihydroxy-7-[hydroxy(phenyl)methyl]-3-isopropyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-3-phenylpropanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       4.899  -3.153   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.614  -2.303   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.237  -2.992   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.707  -0.766   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.183  -0.345   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.164   0.914   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.562   1.600   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.758   3.123   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.598   4.130   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.191   3.438   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.058   1.911   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.637   5.371   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.085   6.058   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       5.675   5.772   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       6.903   4.714   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.162   5.601   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       7.478   3.223   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.003   3.437   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.581   4.865   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.951   2.223   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.476   2.437   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.424   1.223   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.846  -0.205   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.321  -0.419   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.373   0.795   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       7.339   1.675   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       6.549   0.337   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.671  -0.719   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.260  -0.534   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       5.818  -1.969   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       7.340  -2.203   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.304  -1.002   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       7.899  -3.638   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.935  -4.839   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.494  -6.274   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.016  -6.508   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.575  -7.943   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.611  -9.145   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.089  -8.911   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.530  -7.476   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0       9.421  -3.872   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      10.385  -2.671   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.980  -5.307   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   29                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10    6                                                       
CONECT   12    9   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   26                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   17   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27    4   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   41                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   35                                                       
CONECT   41   33   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   92    0
END

View in JSmol

Synonyms

Value	Source
(2S)-N-[(3S,4S,7S,10Z)-5,8-Dihydroxy-7-[hydroxy(phenyl)methyl]-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-3-phenylpropanimidate	Generator

Chemical Formula

C₃₄H₄₀N₄O₅

Average Mass

584.7170 Da

Monoisotopic Mass

584.29987 Da

IUPAC Name

(2S)-N-[(3S,4S,7S,10E)-5,8-dihydroxy-7-[hydroxy(phenyl)methyl]-3-(propan-2-yl)-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-3-phenylpropanimidic acid

Traditional Name

(2S)-N-[(3S,4S,7S,10E)-5,8-dihydroxy-7-[hydroxy(phenyl)methyl]-3-isopropyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-3-phenylpropanimidic acid

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H]1OC2=CC=C(C=C2)\C=C/N=C(O)[C@@H](N=C(O)[C@H]1N=C(O)[C@H](CC1=CC=CC=C1)N(C)C)C(O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C34H40N4O5/c1-22(2)31-29(37-32(40)27(38(3)4)21-24-11-7-5-8-12-24)34(42)36-28(30(39)25-13-9-6-10-14-25)33(41)35-20-19-23-15-17-26(43-31)18-16-23/h5-20,22,27-31,39H,21H2,1-4H3,(H,35,41)(H,36,42)(H,37,40)/b20-19-/t27-,28-,29-,30?,31-/m0/s1

InChI Key

YCOHIMQJGPGODE-MOICAZCOSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Scutia buxifolia	LOTUS Database	35616633

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	-1.6	ChemAxon
pKa (Strongest Acidic)	-6.5	ChemAxon
pKa (Strongest Basic)	11.29	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	130.47 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	166.51 m³·mol⁻¹	ChemAxon
Polarizability	62.34 Å³	ChemAxon
Number of Rings	4	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

122362222

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s)-n-[(3s,4s,7s,10e)-5,8-dihydroxy-7-[hydroxy(phenyl)methyl]-3-isopropyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-3-phenylpropanimidic acid (NP0219277)

MOL for NP0219277 ((2s)-n-[(3s,4s,7s,10e)-5,8-dihydroxy-7-[hydroxy(phenyl)methyl]-3-isopropyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-3-phenylpropanimidic acid)

3D MOL for NP0219277 ((2s)-n-[(3s,4s,7s,10e)-5,8-dihydroxy-7-[hydroxy(phenyl)methyl]-3-isopropyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-3-phenylpropanimidic acid)

3D SDF for NP0219277 ((2s)-n-[(3s,4s,7s,10e)-5,8-dihydroxy-7-[hydroxy(phenyl)methyl]-3-isopropyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-3-phenylpropanimidic acid)

3D-SDF for NP0219277 ((2s)-n-[(3s,4s,7s,10e)-5,8-dihydroxy-7-[hydroxy(phenyl)methyl]-3-isopropyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-3-phenylpropanimidic acid)

PDB for NP0219277 ((2s)-n-[(3s,4s,7s,10e)-5,8-dihydroxy-7-[hydroxy(phenyl)methyl]-3-isopropyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-3-phenylpropanimidic acid)

3D PDB for NP0219277 ((2s)-n-[(3s,4s,7s,10e)-5,8-dihydroxy-7-[hydroxy(phenyl)methyl]-3-isopropyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-3-phenylpropanimidic acid)

SMILES for NP0219277 ((2s)-n-[(3s,4s,7s,10e)-5,8-dihydroxy-7-[hydroxy(phenyl)methyl]-3-isopropyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-3-phenylpropanimidic acid)

INCHI for NP0219277 ((2s)-n-[(3s,4s,7s,10e)-5,8-dihydroxy-7-[hydroxy(phenyl)methyl]-3-isopropyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-3-phenylpropanimidic acid)

Structure for NP0219277 ((2s)-n-[(3s,4s,7s,10e)-5,8-dihydroxy-7-[hydroxy(phenyl)methyl]-3-isopropyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-3-phenylpropanimidic acid)

3D Structure for NP0219277 ((2s)-n-[(3s,4s,7s,10e)-5,8-dihydroxy-7-[hydroxy(phenyl)methyl]-3-isopropyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),5,8,10,12,15-hexaen-4-yl]-2-(dimethylamino)-3-phenylpropanimidic acid)