NP-MRD: Showing NP-Card for (2-{1,2-dimethoxy-5h,6h,9h-phenanthro[2,3-d][1,3]dioxol-4-yl}ethyl)dimethylamine (NP0298353)

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Record Information

Version

2.0

Created at

2022-09-10 09:32:58 UTC

Updated at

2022-09-10 09:32:58 UTC

NP-MRD ID

NP0298353

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2-{1,2-dimethoxy-5h,6h,9h-phenanthro[2,3-d][1,3]dioxol-4-yl}ethyl)dimethylamine

Description

AC1NT0YQ belongs to the class of organic compounds known as 6,6a-secoaporphines. These are alkaloids with a structure that contains an aminoethylphenanthrene moiety. (2-{1,2-dimethoxy-5h,6h,9h-phenanthro[2,3-d][1,3]dioxol-4-yl}ethyl)dimethylamine is found in Platycapnos tenuiloba, Thalictrum delavayi and Thalictrum simplex. AC1NT0YQ is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171507192D          

 26 29  0  0  0  0            999 V2000
    2.8291   -3.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2973   -2.3768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458   -0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7942    0.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9821    0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4503    0.9219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3618    0.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7306    1.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4185    0.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2306    0.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7624    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5745    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1064   -0.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9309   -0.2709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1602   -1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4774   -1.5264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8261   -1.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0139   -1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821   -0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6700   -0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3897   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215   -2.0864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6412   -2.8623    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
  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
  8 10  1  0  0  0  0
  5 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
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 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
 16 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 11 23  1  0  0  0  0
 23 24  2  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
   -1.3884   -4.3293   -0.7547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2418   -3.5085   -0.8038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2669   -2.1943   -0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3984   -1.6569    0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4297   -0.3617    0.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6747    0.1777    1.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    1.0992    0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9417    0.5277   -0.7686 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9431   -0.4934   -0.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4952    1.6260   -1.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2456    0.3417    0.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9269   -0.1970    0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9407   -1.4769   -0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0174   -2.1604   -0.9886 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7757   -3.0345   -0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1817    0.5895    0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2844    0.1408   -0.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4046    0.9764   -0.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3819    2.2201   -0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2677    2.6599    0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1487    1.8361    0.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0029    2.3191    1.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3255    1.7567    1.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6110    2.8371   -0.4163 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5237    1.8138   -0.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6525    0.8496   -1.3268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2529   -3.9002   -1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1626   -5.3572   -1.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7373   -4.5210    0.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3243   -2.2367    0.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5406    0.6239    2.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3497   -0.7145    1.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0037    2.0903    0.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4102    1.3341    1.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8384   -0.1394   -0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3103   -0.7809   -1.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5204   -1.3853   -0.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2407    2.1603   -0.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6507    2.3282   -1.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9722    1.2784   -2.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7715   -3.2073   -0.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8395   -2.4381    0.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1756   -3.9343    0.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3370   -0.7764   -1.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2230    3.6303    0.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9424    3.4341    1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2053    2.2465    2.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0729    1.8783    1.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6607    2.3262    0.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2377    2.2327   -1.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0123    1.4696    0.1738 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  5 11  2  0
 11 23  1  0
 23 22  1  0
 22 21  1  0
 21 20  2  0
 20 19  1  0
 19 18  2  0
 18 26  1  0
 26 25  1  0
 25 24  1  0
 18 17  1  0
 17 16  2  0
 16 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 13  3  1  0
 12 11  1  0
 16 21  1  0
 24 19  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  9 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 10 40  1  0
 23 48  1  0
 23 49  1  0
 22 46  1  0
 22 47  1  0
 20 45  1  0
 25 50  1  0
 25 51  1  0
 17 44  1  0
 15 41  1  0
 15 42  1  0
 15 43  1  0
M  END


  Mrv1533004171507192D          

 26 29  0  0  0  0            999 V2000
    2.8291   -3.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2973   -2.3768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458   -0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7942    0.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9821    0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4503    0.9219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3618    0.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7306    1.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4185    0.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2306    0.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7624    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5745    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1064   -0.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9309   -0.2709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1602   -1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4774   -1.5264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8261   -1.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0139   -1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821   -0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6700   -0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3897   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215   -2.0864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6412   -2.8623    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
  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
  8 10  1  0  0  0  0
  5 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
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 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
 16 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 11 23  1  0  0  0  0
 23 24  2  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0298353

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(CCN(C)C)=C2CCC3=CC4=C(OCO4)C=C3C2=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C21H25NO4/c1-22(2)8-7-14-10-19(23-3)21(24-4)20-15(14)6-5-13-9-17-18(11-16(13)20)26-12-25-17/h9-11H,5-8,12H2,1-4H3

> <INCHI_KEY>
APPBPYQMDXDRJX-UHFFFAOYSA-N

> <FORMULA>
C21H25NO4

> <MOLECULAR_WEIGHT>
355.434

> <EXACT_MASS>
355.178358289

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
40.101795205093325

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2-{3,4-dimethoxy-13,15-dioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁶]heptadeca-1(17),2,4,6,10,12(16)-hexaen-6-yl}ethyl)dimethylamine

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
3.7215369623333334

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.144162658994789

> <JCHEM_POLAR_SURFACE_AREA>
40.160000000000004

> <JCHEM_REFRACTIVITY>
101.46539999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{3,4-dimethoxy-13,15-dioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁶]heptadeca-1(17),2,4,6,10,12(16)-hexaen-6-yl}ethyl)dimethylamine

> <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       5.281  -5.614   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.288  -4.437   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.811  -2.988   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.819  -1.811   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.342  -0.363   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.349   0.815   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.833   0.544   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       0.841   1.721   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -0.675   1.450   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.364   3.169   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.858  -0.092   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.381   1.357   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.897   1.628   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.890   0.451   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.406   0.722   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.399  -0.456   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      12.938  -0.506   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      13.366  -1.985   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      12.091  -2.849   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      10.875  -1.904   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.359  -2.175   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.367  -0.998   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.851  -1.269   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.327  -2.717   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.320  -3.895   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.797  -5.343   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   24                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    5   12   23                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   22                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   16   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   14   23                                                  
CONECT   23   22   11   24                                                  
CONECT   24   23    3   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₅NO₄

Average Mass

355.4340 Da

Monoisotopic Mass

355.17836 Da

IUPAC Name

(2-{3,4-dimethoxy-13,15-dioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁶]heptadeca-1(17),2,4,6,10,12(16)-hexaen-6-yl}ethyl)dimethylamine

Traditional Name

(2-{3,4-dimethoxy-13,15-dioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁶]heptadeca-1(17),2,4,6,10,12(16)-hexaen-6-yl}ethyl)dimethylamine

CAS Registry Number

Not Available

SMILES

COC1=CC(CCN(C)C)=C2CCC3=CC4=C(OCO4)C=C3C2=C1OC

InChI Identifier

InChI=1S/C21H25NO4/c1-22(2)8-7-14-10-19(23-3)21(24-4)20-15(14)6-5-13-9-17-18(11-16(13)20)26-12-25-17/h9-11H,5-8,12H2,1-4H3

InChI Key

APPBPYQMDXDRJX-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
Platycapnos tenuiloba	LOTUS Database	35616633
Thalictrum delavayi	LOTUS Database	35616633
Thalictrum simplex	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 6,6a-secoaporphines. These are alkaloids with a structure that contains an aminoethylphenanthrene moiety.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

6,6a-secoaporphines

Sub Class

Not Available

Direct Parent

6,6a-secoaporphines

Alternative Parents

Substituents

6,6a-secoaporphine
Phenanthrene
Naphthalene
Benzodioxole
Phenethylamine
Anisole
Aralkylamine
Alkyl aryl ether
Benzenoid
Tertiary aliphatic amine
Tertiary amine
Organoheterocyclic compound
Oxacycle
Acetal
Ether
Hydrocarbon derivative
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Amine
Organopnictogen 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	3.57	ALOGPS
logP	3.72	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Basic)	9.14	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	40.16 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	101.47 m³·mol⁻¹	ChemAxon
Polarizability	40.1 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	No	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

5321909

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2-{1,2-dimethoxy-5h,6h,9h-phenanthro[2,3-d][1,3]dioxol-4-yl}ethyl)dimethylamine (NP0298353)

MOL for NP0298353 ((2-{1,2-dimethoxy-5h,6h,9h-phenanthro[2,3-d][1,3]dioxol-4-yl}ethyl)dimethylamine)

3D MOL for NP0298353 ((2-{1,2-dimethoxy-5h,6h,9h-phenanthro[2,3-d][1,3]dioxol-4-yl}ethyl)dimethylamine)

3D SDF for NP0298353 ((2-{1,2-dimethoxy-5h,6h,9h-phenanthro[2,3-d][1,3]dioxol-4-yl}ethyl)dimethylamine)

3D-SDF for NP0298353 ((2-{1,2-dimethoxy-5h,6h,9h-phenanthro[2,3-d][1,3]dioxol-4-yl}ethyl)dimethylamine)

PDB for NP0298353 ((2-{1,2-dimethoxy-5h,6h,9h-phenanthro[2,3-d][1,3]dioxol-4-yl}ethyl)dimethylamine)

3D PDB for NP0298353 ((2-{1,2-dimethoxy-5h,6h,9h-phenanthro[2,3-d][1,3]dioxol-4-yl}ethyl)dimethylamine)

SMILES for NP0298353 ((2-{1,2-dimethoxy-5h,6h,9h-phenanthro[2,3-d][1,3]dioxol-4-yl}ethyl)dimethylamine)

INCHI for NP0298353 ((2-{1,2-dimethoxy-5h,6h,9h-phenanthro[2,3-d][1,3]dioxol-4-yl}ethyl)dimethylamine)

Structure for NP0298353 ((2-{1,2-dimethoxy-5h,6h,9h-phenanthro[2,3-d][1,3]dioxol-4-yl}ethyl)dimethylamine)

3D Structure for NP0298353 ((2-{1,2-dimethoxy-5h,6h,9h-phenanthro[2,3-d][1,3]dioxol-4-yl}ethyl)dimethylamine)