NP-MRD: Showing NP-Card for Isorhynchophyllic acid (NP0139516)

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Record Information

Version

2.0

Created at

2022-06-29 19:57:51 UTC

Updated at

2022-06-29 19:57:51 UTC

NP-MRD ID

NP0139516

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Isorhynchophyllic acid

Description

Isorhynchophyllic acid belongs to the class of organic compounds known as indolizidines. These are polycyclic compounds containing an indolizidine, which is a bicyclic heterocycle containing a saturated six-member ring fused to a saturated five-member ring, one of the bridging atoms being nitrogen. Isorhynchophyllic acid was first documented in 2013 (PMID: 23624509). Based on a literature review very few articles have been published on Isorhynchophyllic acid (PMID: 27025371).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292221572D          

 27 30  0  0  1  0            999 V2000
    5.9729   -0.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6374    0.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8169    0.3263    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3320   -0.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5115   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8984   -0.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1839   -0.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3554    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1759    0.4987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6608    1.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4813    1.0799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9662    1.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6307    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8102    2.5873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4746    3.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7867    1.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1223    0.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2716    2.3286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5350    0.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0500   -0.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2295   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1060    0.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3789    1.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8125    1.6320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5270    1.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2806    1.5550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END

     RDKit          3D

 53 56  0  0  0  0  0  0  0  0999 V2000
   -3.3654    1.0071    2.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1992    0.2894    1.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7513    0.3969    0.9958 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8326   -0.2320    2.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5169   -0.0703    1.6630 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2660    0.9338    2.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486    0.7454    1.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2279    0.5521    0.2402 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1269    1.8799   -0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4056    2.8329    0.0052 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0237    1.9089   -1.4485 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6992    0.6563   -1.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6529    0.2091   -2.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1737   -1.0599   -2.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7246   -1.8958   -1.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7602   -1.4309   -0.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2297   -0.1651   -0.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9060   -0.2021    0.3209 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0694    0.2211   -0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4493   -0.2871   -0.3030 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4684   -0.0632   -1.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1125   -1.1241   -1.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7796   -2.3724   -1.3803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6927   -3.2074   -0.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8209    1.2409   -1.8554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6877    1.3729   -2.7363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1825    2.3527   -1.3516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4110    1.3409    2.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0965    0.3043    3.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6456    1.8459    2.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8953    0.6013    0.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3835   -0.7999    1.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400    1.4613    0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1141   -1.2946    2.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0173    0.2723    2.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9134    1.9433    2.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3035    0.7153    3.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2205    1.6573    1.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0799   -0.1668    2.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2056    2.7028   -2.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0026    0.8561   -3.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9207   -1.4188   -3.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1435   -2.8857   -1.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4486   -2.1316    0.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1969   -1.2744    0.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2349   -0.1903   -1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1709    1.3215   -0.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3377   -1.3603   -0.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8633   -1.0489   -2.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5268   -3.4091   -1.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1079   -2.7218    0.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1626   -4.1140   -0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4481    3.3046   -1.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 21 25  1  0
 25 27  1  0
 25 26  2  0
  8  9  1  6
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 20  3  1  0
 17 12  1  0
 18  5  1  0
 17  8  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  6
  4 34  1  0
  4 35  1  0
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
 18 45  1  6
 19 46  1  0
 19 47  1  0
 20 48  1  1
 22 49  1  0
 24 50  1  0
 24 51  1  0
 24 52  1  0
 27 53  1  0
 11 40  1  0
 13 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
M  END


  Mrv1652306292221572D          

 27 30  0  0  1  0            999 V2000
    5.9729   -0.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6374    0.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8169    0.3263    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3320   -0.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5115   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8984   -0.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1839   -0.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3554    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1759    0.4987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6608    1.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4813    1.0799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9662    1.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6307    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8102    2.5873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4746    3.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7867    1.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1223    0.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2716    2.3286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5350    0.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0500   -0.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2295   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1060    0.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3789    1.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8125    1.6320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5270    1.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2806    1.5550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0139516

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H]1CN2CCC3([C@@H]2C[C@@H]1\C(=C/OC)C(O)=O)C(=O)NC1=CC=CC=C31

> <INCHI_IDENTIFIER>
InChI=1S/C21H26N2O4/c1-3-13-11-23-9-8-21(16-6-4-5-7-17(16)22-20(21)26)18(23)10-14(13)15(12-27-2)19(24)25/h4-7,12-14,18H,3,8-11H2,1-2H3,(H,22,26)(H,24,25)/b15-12+/t13-,14-,18-,21?/m0/s1

> <INCHI_KEY>
IQSFEAHJUMVILC-LAYNFGILSA-N

> <FORMULA>
C21H26N2O4

> <MOLECULAR_WEIGHT>
370.449

> <EXACT_MASS>
370.189257325

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
39.89100622999375

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-2-[(6'R,7'S,8'aS)-6'-ethyl-2-oxo-1,2,3',5',6',7',8',8'a-octahydro-2'H-spiro[indole-3,1'-indolizine]-7'-yl]-3-methoxyprop-2-enoic acid

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
-0.5011595167642943

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.167785495594746

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.323287188207856

> <JCHEM_PKA_STRONGEST_BASIC>
10.819264012782558

> <JCHEM_POLAR_SURFACE_AREA>
78.87

> <JCHEM_REFRACTIVITY>
103.23689999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-2-[(6'R,7'S,8'aS)-6'-ethyl-2-oxo-3',5',6',7',8',8'a-hexahydro-1H,2'H-spiro[indole-3,1'-indolizine]-7'-yl]-3-methoxyprop-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0      11.149  -0.959   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.523   0.448   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.991   0.609   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.086  -0.637   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       6.555  -0.476   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       5.410  -1.506   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.077  -0.736   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.397   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.928   0.931   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.834   2.177   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.365   2.016   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.270   3.262   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.644   4.669   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.112   4.830   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       6.486   6.236   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.802   3.101   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      11.428   1.694   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      11.707   4.347   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.865   0.609   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.960  -0.637   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.428  -0.476   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.198   0.931   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.707   2.177   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.239   2.016   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       3.383   3.046   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       4.717   2.276   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.124   2.903   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   19   26                                             
CONECT    9    8    5   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10    3   12                                                  
CONECT   12   11   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   12   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19    8   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25    8   27                                                  
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

View in JSmol

Synonyms

Value	Source
Isorhynchophyllate	Generator

Chemical Formula

C₂₁H₂₆N₂O₄

Average Mass

370.4490 Da

Monoisotopic Mass

370.18926 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC[C@H]1CN2CCC3([C@@H]2C[C@@H]1\C(=C/OC)C(O)=O)C(=O)NC1=CC=CC=C31

InChI Identifier

InChI=1S/C21H26N2O4/c1-3-13-11-23-9-8-21(16-6-4-5-7-17(16)22-20(21)26)18(23)10-14(13)15(12-27-2)19(24)25/h4-7,12-14,18H,3,8-11H2,1-2H3,(H,22,26)(H,24,25)/b15-12+/t13-,14-,18-,21?/m0/s1

InChI Key

IQSFEAHJUMVILC-LAYNFGILSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indolizidines. These are polycyclic compounds containing an indolizidine, which is a bicyclic heterocycle containing a saturated six-member ring fused to a saturated five-member ring, one of the bridging atoms being nitrogen.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indolizidines

Sub Class

Not Available

Direct Parent

Indolizidines

Alternative Parents

Substituents

Indole or derivatives
Dihydroindole
Indolizidine
Aralkylamine
Piperidine
N-alkylpyrrolidine
Benzenoid
Vinylogous ester
Pyrrolidine
Amino acid
Amino acid or derivatives
Tertiary aliphatic amine
Tertiary amine
Secondary carboxylic acid amide
Carboxamide group
Lactam
Azacycle
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Amine
Organic oxide
Organooxygen compound
Carbonyl group
Organonitrogen compound
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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00050989

Chemspider ID

57256877

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102004526

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Xie S, Shi Y, Wang Y, Wu C, Liu W, Feng F, Xie N: Systematic identification and quantification of tetracyclic monoterpenoid oxindole alkaloids in Uncaria rhynchophylla and their fragmentations in Q-TOF-MS spectra. J Pharm Biomed Anal. 2013 Jul-Aug;81-82:56-64. doi: 10.1016/j.jpba.2013.03.017. Epub 2013 Apr 2. [PubMed:23624509 ]
Zhang Q, Chen L, Hu LJ, Liu WY, Feng F, Qu W: Two new ortho benzoquinones from Uncaria rhynchophylla. Chin J Nat Med. 2016 Mar;14(3):232-5. doi: 10.1016/S1875-5364(16)30021-8. [PubMed:27025371 ]

Showing NP-Card for Isorhynchophyllic acid (NP0139516)

MOL for NP0139516 (Isorhynchophyllic acid)

3D MOL for NP0139516 (Isorhynchophyllic acid)

3D SDF for NP0139516 (Isorhynchophyllic acid)

3D-SDF for NP0139516 (Isorhynchophyllic acid)

PDB for NP0139516 (Isorhynchophyllic acid)

3D PDB for NP0139516 (Isorhynchophyllic acid)

SMILES for NP0139516 (Isorhynchophyllic acid)

INCHI for NP0139516 (Isorhynchophyllic acid)

Structure for NP0139516 (Isorhynchophyllic acid)

3D Structure for NP0139516 (Isorhynchophyllic acid)