NP-MRD: Showing NP-Card for alstolobine f (NP0293060)

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Record Information

Version

2.0

Created at

2022-09-10 00:52:43 UTC

Updated at

2022-09-10 00:52:44 UTC

NP-MRD ID

NP0293060

Secondary Accession Numbers

None

Natural Product Identification

Common Name

alstolobine f

Description

6-Ethyl 3-methyl 7a-ethenyl-3-(1H-indol-2-yl)-octahydrofuro[2,3-c]pyridine-3,6-dicarboxylate belongs to the class of organic compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole. 6-Ethyl 3-methyl 7a-ethenyl-3-(1H-indol-2-yl)-octahydrofuro[2,3-c]pyridine-3,6-dicarboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171523492D          

 29 32  0  0  0  0            999 V2000
    0.8444    3.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2989    2.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5099    3.0862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0554    2.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8642    2.6304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7923    1.6854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0164    1.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2796    0.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2660    0.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0747    0.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3379    1.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4797   -0.4341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9213   -1.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2562   -1.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0460   -1.6421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1413   -2.1266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2861   -2.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8961    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3740   -0.3102    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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  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 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 14 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
 14 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
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 19 27  1  0  0  0  0
 10 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END

     RDKit          3D

 55 58  0  0  0  0  0  0  0  0999 V2000
    2.1120   -0.1550   -2.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2644    0.6434   -1.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1373    0.7472   -0.5344 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3929    0.4872    0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6278   -0.9104    0.3488 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9908   -1.3199    0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2978   -2.5277    0.6382 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0247   -0.4146    0.5374 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3829   -0.7806    0.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2645    0.4457    0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6484   -1.9704    0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2451   -1.5418    0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351   -0.0902    0.0784 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1670    0.5055   -0.5101 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5423    0.1031   -1.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0293   -0.8777   -2.4424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4990    0.7983   -2.6263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8368    0.3789   -3.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3708    0.4168    0.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7832    1.3115    1.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9592    0.8439    1.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7889    1.3226    2.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9081    0.6424    3.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1882   -0.5695    2.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3497   -1.0386    1.7315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2217   -0.3556    1.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2676   -0.5899    0.3969 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7198    1.9776   -0.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6054    2.0198   -0.2562 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1649   -0.1929   -3.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7642   -0.7806   -2.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6236    1.2691   -2.6414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2479    0.9476   -0.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3183    1.0160    1.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4679   -1.2196    1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7041   -1.5602   -0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1766    0.9654   -0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9528    1.0754    1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3106    0.1236    0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0292   -2.7232   -0.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7551   -2.4962    1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0901   -2.1071   -0.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3810   -1.9709    0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0428    0.2209    1.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9147    0.6940   -4.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2118    0.8494   -4.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8650   -0.7334   -4.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3317    2.2388    1.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5580    2.2605    3.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5899    0.9731    4.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0785   -1.1269    3.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5852   -1.9885    1.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2245   -1.4249   -0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3191    2.6545   -0.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8059    2.3441   -1.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0
  9  8  1  0
  8  6  1  0
  6  7  2  0
  6  5  1  0
  5 11  1  0
 11 12  1  0
 12 13  1  0
 13  3  1  0
  3  4  1  0
  3 29  1  0
 29 28  1  0
 28 14  1  0
 14 15  1  6
 15 16  2  0
 15 17  1  0
 17 18  1  0
 14 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
  3  2  1  6
  2  1  2  3
  4  5  1  0
 27 19  1  0
 14 13  1  0
 26 21  1  0
 10 37  1  0
 10 38  1  0
 10 39  1  0
  9 35  1  0
  9 36  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  1
  4 33  1  0
  4 34  1  0
 28 54  1  0
 28 55  1  0
 18 45  1  0
 18 46  1  0
 18 47  1  0
 20 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 27 53  1  0
  2 32  1  0
  1 30  1  0
  1 31  1  0
M  END


  Mrv1533004171523492D          

 29 32  0  0  0  0            999 V2000
    0.8444    3.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2989    2.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5099    3.0862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0554    2.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8642    2.6304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7923    1.6854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0164    1.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2796    0.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2660    0.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0747    0.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3379    1.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4797   -0.4341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9213   -1.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2562   -1.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0460   -1.6421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1413   -2.1266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2861   -2.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8961    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3740   -0.3102    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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  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 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 14 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
 14 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
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 19 27  1  0  0  0  0
 10 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0293060

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCOC(=O)N1CCC2C(C1)(OCC2(C(=O)OC)C1=CC2=CC=CC=C2N1)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C22H26N2O5/c1-4-21-13-24(20(26)28-5-2)11-10-17(21)22(14-29-21,19(25)27-3)18-12-15-8-6-7-9-16(15)23-18/h4,6-9,12,17,23H,1,5,10-11,13-14H2,2-3H3

> <INCHI_KEY>
XMPQHDBGVZIIJS-UHFFFAOYSA-N

> <FORMULA>
C22H26N2O5

> <MOLECULAR_WEIGHT>
398.459

> <EXACT_MASS>
398.184171945

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
43.023377878407224

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-ethyl 3-methyl 7a-ethenyl-3-(1H-indol-2-yl)-octahydrofuro[2,3-c]pyridine-3,6-dicarboxylate

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
2.591337823333333

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.561115055246702

> <JCHEM_PKA_STRONGEST_BASIC>
-4.215151332863453

> <JCHEM_POLAR_SURFACE_AREA>
80.85999999999999

> <JCHEM_REFRACTIVITY>
107.09350000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
alstolobine F

> <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       1.576   6.612   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.558   5.456   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.952   5.761   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.970   4.606   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.480   4.910   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      -1.479   3.146   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       0.031   2.842   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.522   1.382   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.497   0.227   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.006   0.531   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.497   1.991   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.762  -0.810   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.720  -1.944   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.320  -1.303   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.478  -2.620   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.952  -3.065   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -0.264  -3.970   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.534  -5.287   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       2.126  -2.549   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      -3.539   0.676   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.431  -0.579   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11   12   28                                             
CONECT   11   10    6                                                       
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9   15   19                                             
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17                                                            
CONECT   19   14   20   27                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21   27                                                  
CONECT   27   26   19                                                       
CONECT   28   10   29                                                       
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

View in JSmol

Synonyms

Value	Source
6-Ethyl 3-methyl 7a-ethenyl-3-(1H-indol-2-yl)-octahydrofuro[2,3-c]pyridine-3,6-dicarboxylic acid	Generator

Chemical Formula

C₂₂H₂₆N₂O₅

Average Mass

398.4590 Da

Monoisotopic Mass

398.18417 Da

IUPAC Name

6-ethyl 3-methyl 7a-ethenyl-3-(1H-indol-2-yl)-octahydrofuro[2,3-c]pyridine-3,6-dicarboxylate

Traditional Name

alstolobine F

CAS Registry Number

Not Available

SMILES

CCOC(=O)N1CCC2C(C1)(OCC2(C(=O)OC)C1=CC2=CC=CC=C2N1)C=C

InChI Identifier

InChI=1S/C22H26N2O5/c1-4-21-13-24(20(26)28-5-2)11-10-17(21)22(14-29-21,19(25)27-3)18-12-15-8-6-7-9-16(15)23-18/h4,6-9,12,17,23H,1,5,10-11,13-14H2,2-3H3

InChI Key

XMPQHDBGVZIIJS-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indoles

Direct Parent

Indoles

Alternative Parents

Substituents

Indole
Piperidinecarboxylic acid
Piperidine
Substituted pyrrole
Benzenoid
Heteroaromatic compound
Oxolane
Pyrrole
Carbamic acid ester
Methyl ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Azacycle
Oxacycle
Carbonyl group
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic nitrogen 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
logP	3.07	ALOGPS
logP	2.59	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	15.56	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	80.86 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	107.09 m³·mol⁻¹	ChemAxon
Polarizability	43.02 Å³	ChemAxon
Number of Rings	4	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

75576422

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for alstolobine f (NP0293060)

MOL for NP0293060 (alstolobine f)

3D MOL for NP0293060 (alstolobine f)

3D SDF for NP0293060 (alstolobine f)

3D-SDF for NP0293060 (alstolobine f)

PDB for NP0293060 (alstolobine f)

3D PDB for NP0293060 (alstolobine f)

SMILES for NP0293060 (alstolobine f)

INCHI for NP0293060 (alstolobine f)

Structure for NP0293060 (alstolobine f)

3D Structure for NP0293060 (alstolobine f)