NP-MRD: Showing NP-Card for Isohyperectine (NP0069191)

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Record Information

Version

2.0

Created at

2022-04-28 14:30:36 UTC

Updated at

2022-04-28 14:30:36 UTC

NP-MRD ID

NP0069191

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Isohyperectine

Description

Isohyperectine belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives. Isohyperectine is found in Hypecoum erectum and Hypecoum leptocarpum . Based on a literature review very few articles have been published on Isohyperectine.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282216302D          

 33 39  0  0  1  0            999 V2000
    5.8627    1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0353    2.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4229    2.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6380    2.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4654    1.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0777    0.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7412    0.2312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9208    0.3185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7504    1.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1141    0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5612   -0.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8151   -0.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219   -1.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1747   -0.4664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5093   -1.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7545    0.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5006    0.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0534    1.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602    1.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6419    2.1637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8347    1.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7474    1.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1527   -0.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9731   -0.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1436   -1.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8968   -1.7149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4286   -1.7899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8162   -1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1012   -1.6486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5260    0.0412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8559    2.1302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1904    1.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5766    0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 10 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
  7 23  1  6  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 30  1  0  0  0  0
  2 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
  1 33  1  0  0  0  0
M  END

     RDKit          3D

 54 60  0  0  0  0  0  0  0  0999 V2000
   -1.0006   -1.1365   -2.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6487    0.2267   -2.1975 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8403    1.0448   -2.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9476    0.5230   -1.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5220   -0.4827   -0.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5228   -1.2679    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2437   -2.2603    0.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9333   -2.4563    1.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9377   -1.6464    0.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1954   -0.6620   -0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2314    0.2365   -0.8242 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3499    1.6115   -0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3770    1.2785    1.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2158    1.7991    2.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9673    1.2492    3.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8427    0.2145    3.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0100   -0.3059    1.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2551    0.2532    0.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1876    0.0011   -0.6305 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0618    1.0862   -1.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0220    1.7884   -2.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0776    1.7363   -3.3641 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1841    2.7089   -2.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3522    3.4936   -3.4201 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9792    2.5244   -1.3040 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3293    1.5398   -0.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7699    1.1181    0.5778 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9449   -1.3373    1.9303 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5409   -1.3445    3.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048   -0.5159    3.9924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9385   -3.4957    2.2011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2731   -3.8008    2.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0431   -3.1783    1.6074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0755   -1.2221   -2.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4309   -1.4898   -3.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7445   -1.8620   -1.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5416    2.0927   -2.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0431    1.0863   -3.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7655    0.0621   -2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4300    1.3526   -0.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5737   -1.1142   -0.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0514   -1.8933    1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2141    2.3423   -0.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3706    1.9257    0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4720    2.6014    2.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8354    1.6619    4.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5778   -0.9982   -0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3827    2.4960   -3.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0670    1.0065   -4.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8747    3.0019   -1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6348   -2.3637    3.6223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5393   -0.8472    3.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4290   -4.9178    2.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4947   -3.4645    3.6229 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 10  2  0
 10  9  1  0
  9  8  2  0
  8 31  1  0
 31 32  1  0
 32 33  1  0
 33  7  1  0
  7  6  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 18 17  1  0
 17 16  2  0
 16 30  1  0
 30 29  1  0
 29 28  1  0
 16 15  1  0
 15 14  2  0
 11  2  1  6
 19 11  1  0
 26 20  1  0
 28 17  1  0
  6  5  1  0
 14 13  1  0
  7  8  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  9 42  1  0
 32 53  1  0
 32 54  1  0
  6 41  1  0
 12 43  1  0
 12 44  1  0
 19 47  1  1
 22 48  1  0
 22 49  1  0
 25 50  1  0
 29 51  1  0
 29 52  1  0
 15 46  1  0
 14 45  1  0
M  END


  Mrv1652304282216302D          

 33 39  0  0  1  0            999 V2000
    5.8627    1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0353    2.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4229    2.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6380    2.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4654    1.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0777    0.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7412    0.2312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9208    0.3185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7504    1.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1141    0.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5612   -0.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8151   -0.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219   -1.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1747   -0.4664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5093   -1.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7545    0.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5006    0.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0534    1.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602    1.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6419    2.1637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8347    1.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7474    1.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1527   -0.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9731   -0.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1436   -1.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8968   -1.7149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4286   -1.7899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8162   -1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1012   -1.6486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5260    0.0412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8559    2.1302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1904    1.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5766    0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 10 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
  7 23  1  6  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 30  1  0  0  0  0
  2 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
  1 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0069191

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN1CCC2=C(C=C3OCOC3=C2)[C@]11CC2=C([C@@H]1C1=C(N)C(=O)NC1=O)C1=C(OCO1)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C24H21N3O6/c1-27-5-4-11-6-15-16(32-9-31-15)7-13(11)24(27)8-12-2-3-14-21(33-10-30-14)17(12)19(24)18-20(25)23(29)26-22(18)28/h2-3,6-7,19H,4-5,8-10H2,1H3,(H3,25,26,28,29)/t19-,24+/m1/s1

> <INCHI_KEY>
SPJFMVFHRMKUFD-DVECYGJZSA-N

> <FORMULA>
C24H21N3O6

> <MOLECULAR_WEIGHT>
447.447

> <EXACT_MASS>
447.143035408

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
45.00405773262395

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-amino-4-[(5R,8'R)-6-methyl-2,6,6',7,8,8'-hexahydro-2'H-spiro[[1,3]dioxolo[4,5-g]isoquinoline-5,7'-indeno[4,5-d][1,3]dioxole]-8'-yl]-2,5-dihydro-1H-pyrrole-2,5-dione

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
0.8534752026666668

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.675887343047131

> <JCHEM_PKA_STRONGEST_BASIC>
7.292308284042528

> <JCHEM_POLAR_SURFACE_AREA>
112.35000000000001

> <JCHEM_REFRACTIVITY>
116.4819

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-amino-4-[(5R,8'R)-6-methyl-6',7,8,8'-tetrahydro-2H,2'H-spiro[[1,3]dioxolo[4,5-g]isoquinoline-5,7'-indeno[4,5-d][1,3]dioxole]-8'-yl]-1H-pyrrole-2,5-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      10.944   2.312   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.266   3.818   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.123   4.849   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.658   4.376   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.335   2.870   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.478   1.838   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.850   0.432   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.319   0.595   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.001   2.101   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.813   0.917   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.781  -0.226   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.255  -1.692   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.761  -2.014   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       7.793  -0.871   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       8.417  -2.278   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.275   0.096   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.801   1.561   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.833   2.704   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.339   2.382   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.065   4.039   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.558   3.721   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.395   2.189   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       9.618  -0.903   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.150  -1.066   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.468  -2.573   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      12.874  -3.201   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0      10.133  -3.341   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       8.990  -2.309   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       7.656  -3.077   0.000  0.00  0.00           O+0
HETATM   30  N   UNK     0      12.182   0.077   0.000  0.00  0.00           N+0
HETATM   31  O   UNK     0      12.798   3.976   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      13.422   2.569   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      12.276   1.540   0.000  0.00  0.00           O+0
CONECT    1    2    6   33                                                  
CONECT    2    1    3   31                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8   23                                                  
CONECT    8    7    9   10   14                                             
CONECT    9    8    5                                                       
CONECT   10    8   11   19                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    8   15                                                  
CONECT   15   14                                                            
CONECT   16   11   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   10                                                       
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23    7   24   28                                                  
CONECT   24   23   25   30                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   23   29                                                  
CONECT   29   28                                                            
CONECT   30   24                                                            
CONECT   31    2   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32    1                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   78    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₂₁N₃O₆

Average Mass

447.4470 Da

Monoisotopic Mass

447.14304 Da

IUPAC Name

3-amino-4-[(5R,8'R)-6-methyl-2,6,6',7,8,8'-hexahydro-2'H-spiro[[1,3]dioxolo[4,5-g]isoquinoline-5,7'-indeno[4,5-d][1,3]dioxole]-8'-yl]-2,5-dihydro-1H-pyrrole-2,5-dione

Traditional Name

3-amino-4-[(5R,8'R)-6-methyl-6',7,8,8'-tetrahydro-2H,2'H-spiro[[1,3]dioxolo[4,5-g]isoquinoline-5,7'-indeno[4,5-d][1,3]dioxole]-8'-yl]-1H-pyrrole-2,5-dione

CAS Registry Number

Not Available

SMILES

CN1CCC2=C(C=C3OCOC3=C2)[C@]11CC2=C([C@@H]1C1=C(N)C(=O)NC1=O)C1=C(OCO1)C=C2

InChI Identifier

InChI=1S/C24H21N3O6/c1-27-5-4-11-6-15-16(32-9-31-15)7-13(11)24(27)8-12-2-3-14-21(33-10-30-14)17(12)19(24)18-20(25)23(29)26-22(18)28/h2-3,6-7,19H,4-5,8-10H2,1H3,(H3,25,26,28,29)/t19-,24+/m1/s1

InChI Key

SPJFMVFHRMKUFD-DVECYGJZSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Hypecoum erectum	Plant	KNApSAcK
Hypecoum leptocarpum	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrahydroisoquinolines

Sub Class

Not Available

Direct Parent

Tetrahydroisoquinolines

Alternative Parents

Substituents

Alpha-amino acid or derivatives
Tetrahydroisoquinoline
Benzodioxole
Indane
Aralkylamine
Benzenoid
Amino acid or derivatives
Tertiary amine
Tertiary aliphatic amine
N-acylimine
Azacycle
Acetal
Oxacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid derivative
Enamine
Hydrocarbon derivative
Organonitrogen compound
Primary aliphatic amine
Organopnictogen compound
Organooxygen compound
Primary amine
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Amine
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	1.52	ALOGPS
logP	0.85	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	9.68	ChemAxon
pKa (Strongest Basic)	7.29	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	112.35 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	116.48 m³·mol⁻¹	ChemAxon
Polarizability	45 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00027389

Chemspider ID

57257048

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15765611

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Isohyperectine (NP0069191)

MOL for NP0069191 (Isohyperectine)

3D MOL for NP0069191 (Isohyperectine)

3D SDF for NP0069191 (Isohyperectine)

3D-SDF for NP0069191 (Isohyperectine)

PDB for NP0069191 (Isohyperectine)

3D PDB for NP0069191 (Isohyperectine)

SMILES for NP0069191 (Isohyperectine)

INCHI for NP0069191 (Isohyperectine)

Structure for NP0069191 (Isohyperectine)

3D Structure for NP0069191 (Isohyperectine)