NP-MRD: Showing NP-Card for Phalaenopsine Is (NP0138767)

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Record Information

Version

2.0

Created at

2022-06-29 18:35:17 UTC

Updated at

2022-06-29 18:35:17 UTC

NP-MRD ID

NP0138767

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Phalaenopsine Is

Description

1-(Hexahydro-1H-pyrrolizin-1-yl)methyl 4-methyl 2-benzyl-2-hydroxybutanedioate belongs to the class of organic compounds known as pyrrolizidines. Pyrrolizidines are compounds containing a pyrrolizidine, which is a bicyclic ring system made up of two fused pyrrolidine ring sharing a nitrogen atom. Phalaenopsine Is is found in Phalaenopsis taenialis. 1-(Hexahydro-1H-pyrrolizin-1-yl)methyl 4-methyl 2-benzyl-2-hydroxybutanedioate is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171509452D          

 26 28  0  0  0  0            999 V2000
   -3.2081   -2.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4235   -2.3248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8104   -1.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9820   -0.9658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0258   -2.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8543   -2.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6827   -3.6416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6612   -3.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9162   -3.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3642   -4.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6191   -5.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4261   -5.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9781   -4.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7232   -3.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473   -2.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5047   -3.2762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2076   -1.8785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146   -1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.1576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 19 26  1  0  0  0  0
 22 26  1  0  0  0  0
M  END

     RDKit          3D

 53 55  0  0  0  0  0  0  0  0999 V2000
   -4.0460    5.3102    1.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5816    4.5016    0.1770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1827    3.1908    0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2403    2.6807    1.4481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7132    2.4487   -0.8646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2578    1.0523   -0.6344 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8796    0.5846   -1.9346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4265    0.1909   -0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0616   -1.2245    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0834   -2.1311   -1.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474   -3.4486   -0.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3925   -3.8613    0.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3701   -2.9652    1.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7093   -1.6277    1.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1090    0.8870    0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1293    1.2045    1.4661 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1025    0.3513   -0.2056 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    0.1988    0.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3563   -0.3973   -0.1038 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7329    0.5266   -1.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1892    0.1925   -1.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6773   -0.3464   -0.2279 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1078   -1.7227   -0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0921   -2.1361    1.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7424   -1.5880    1.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6199   -0.3480    0.7321 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8162    6.3769    0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1610    5.2879    1.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5375    5.1508    2.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5727    2.3787   -1.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8658    3.0014   -1.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9353    0.9104   -2.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9834    0.6270    0.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1992    0.1595   -1.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3602   -1.8259   -2.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7598   -4.1643   -1.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1303   -4.9069    0.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0924   -3.3040    2.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6832   -0.9448    2.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9192   -0.4911    1.4804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4787    1.2023    1.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1590   -1.4239   -0.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817    1.5765   -0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1284    0.3156   -2.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7321    1.1482   -1.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3080   -0.5139   -2.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4204   -2.3513   -0.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1602   -1.8099   -0.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1911   -3.2120    1.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8830   -1.5318    1.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9581   -2.3405    1.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6650   -1.4110    2.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6070    0.5727    1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  6 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 14  9  1  0
 26 19  1  0
 26 22  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  5 31  1  0
  7 32  1  0
  8 33  1  0
  8 34  1  0
 10 35  1  0
 11 36  1  0
 12 37  1  0
 13 38  1  0
 14 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  6
 20 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 23 47  1  0
 23 48  1  0
 24 49  1  0
 24 50  1  0
 25 51  1  0
 25 52  1  0
 26 53  1  1
M  END


  Mrv1533004171509452D          

 26 28  0  0  0  0            999 V2000
   -3.2081   -2.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4235   -2.3248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8104   -1.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9820   -0.9658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0258   -2.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8543   -2.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6827   -3.6416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6612   -3.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9162   -3.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3642   -4.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6191   -5.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4261   -5.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9781   -4.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7232   -3.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473   -2.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5047   -3.2762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2076   -1.8785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146   -1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.1576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 19 26  1  0  0  0  0
 22 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0138767

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CC(O)(CC1=CC=CC=C1)C(=O)OCC1CCN2CCCC12

> <INCHI_IDENTIFIER>
InChI=1S/C20H27NO5/c1-25-18(22)13-20(24,12-15-6-3-2-4-7-15)19(23)26-14-16-9-11-21-10-5-8-17(16)21/h2-4,6-7,16-17,24H,5,8-14H2,1H3

> <INCHI_KEY>
DGURJYWVIFRGSZ-UHFFFAOYSA-N

> <FORMULA>
C20H27NO5

> <MOLECULAR_WEIGHT>
361.438

> <EXACT_MASS>
361.188922973

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
38.74506665691736

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(hexahydro-1H-pyrrolizin-1-yl)methyl 4-methyl 2-benzyl-2-hydroxybutanedioate

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
1.7116914000953296

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.001605511430927

> <JCHEM_PKA_STRONGEST_BASIC>
10.191987944778132

> <JCHEM_POLAR_SURFACE_AREA>
76.07

> <JCHEM_REFRACTIVITY>
96.52619999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-hexahydro-1H-pyrrolizin-1-ylmethyl 4-methyl 2-benzyl-2-hydroxybutanedioate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -5.989  -3.864   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.524  -4.340   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.379  -3.309   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.700  -1.803   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.915  -3.785   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.595  -5.291   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.274  -6.798   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.101  -5.612   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.577  -7.076   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.546  -8.221   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.022  -9.685   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.529 -10.005   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.559  -8.861   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.083  -7.396   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.088  -4.971   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.942  -6.116   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       0.388  -3.507   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.894  -3.186   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.370  -1.722   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.465  -0.476   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.370   0.770   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       3.834   0.294   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       5.299   0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.204  -0.476   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.299  -1.722   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.834  -1.246   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8   15                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15    6   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   26                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   19   22                                                  
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

View in JSmol

Synonyms

Value	Source
1-(Hexahydro-1H-pyrrolizin-1-yl)methyl 4-methyl 2-benzyl-2-hydroxybutanedioic acid	Generator

Chemical Formula

C₂₀H₂₇NO₅

Average Mass

361.4380 Da

Monoisotopic Mass

361.18892 Da

IUPAC Name

1-(hexahydro-1H-pyrrolizin-1-yl)methyl 4-methyl 2-benzyl-2-hydroxybutanedioate

Traditional Name

1-hexahydro-1H-pyrrolizin-1-ylmethyl 4-methyl 2-benzyl-2-hydroxybutanedioate

CAS Registry Number

41451-64-3

SMILES

COC(=O)CC(O)(CC1=CC=CC=C1)C(=O)OCC1CCN2CCCC12

InChI Identifier

InChI=1S/C20H27NO5/c1-25-18(22)13-20(24,12-15-6-3-2-4-7-15)19(23)26-14-16-9-11-21-10-5-8-17(16)21/h2-4,6-7,16-17,24H,5,8-14H2,1H3

InChI Key

DGURJYWVIFRGSZ-UHFFFAOYSA-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
Phalaenopsis taenialis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrrolizidines. Pyrrolizidines are compounds containing a pyrrolizidine, which is a bicyclic ring system made up of two fused pyrrolidine ring sharing a nitrogen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrrolizidines

Sub Class

Not Available

Direct Parent

Pyrrolizidines

Alternative Parents

Substituents

Pyrrolizidine
Fatty acid ester
Fatty acid methyl ester
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
N-alkylpyrrolidine
Benzenoid
Fatty acyl
Methyl ester
Tertiary alcohol
Pyrrolidine
Tertiary aliphatic amine
Tertiary amine
Amino acid or derivatives
Carboxylic acid ester
Azacycle
Carboxylic acid derivative
Hydrocarbon derivative
Organic nitrogen compound
Amine
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organic oxygen compound
Alcohol
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	2.08	ALOGPS
logP	1.71	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	12	ChemAxon
pKa (Strongest Basic)	10.19	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	76.07 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	96.53 m³·mol⁻¹	ChemAxon
Polarizability	38.75 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

4483898

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Phalaenopsine Is (NP0138767)

MOL for NP0138767 (Phalaenopsine Is)

3D MOL for NP0138767 (Phalaenopsine Is)

3D SDF for NP0138767 (Phalaenopsine Is)

3D-SDF for NP0138767 (Phalaenopsine Is)

PDB for NP0138767 (Phalaenopsine Is)

3D PDB for NP0138767 (Phalaenopsine Is)

SMILES for NP0138767 (Phalaenopsine Is)

INCHI for NP0138767 (Phalaenopsine Is)

Structure for NP0138767 (Phalaenopsine Is)

3D Structure for NP0138767 (Phalaenopsine Is)