NP-MRD: Showing NP-Card for Stephenanthrine (NP0024314)

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Record Information

Version

2.0

Created at

2021-06-19 16:43:56 UTC

Updated at

2021-06-29 23:48:33 UTC

NP-MRD ID

NP0024314

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Stephenanthrine

Provided By

JEOL Database JEOL Logo

Description

Stephenanthrine is found in Monocyclanthus vignei, Stephania tetrandra S.Moore and Dennettia tripetala. Stephenanthrine was first documented in 2002 (PMID: 12499602). Based on a literature review a small amount of articles have been published on stephenanthrine (PMID: 14559857).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192118433D          

 41 44  0  0  0  0            999 V2000
   -5.6941   -3.1106    1.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7122   -2.3013    1.8564 N   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4907   -2.8747    3.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4290   -2.2079    1.1320 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5239   -1.3916   -0.1698 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1560   -1.1675   -0.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7692   -2.0705   -1.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5395   -1.9048   -2.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3168   -0.8902   -2.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0107    0.0558   -1.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2727   -0.1082   -0.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6376    0.7972    0.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8005    1.8314    1.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4492    2.0142    0.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2578    3.0742    0.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5151    3.3009    0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9751    2.4665   -0.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1752    1.4097   -1.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8850    1.1383   -0.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4712   -0.9562   -2.7407 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2330   -2.0915   -3.5876 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0429   -2.7061   -3.3601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9704   -2.6425    0.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6235   -3.1936    1.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3265   -4.1229    0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8035   -2.2488    3.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0774   -3.8886    3.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4289   -2.9111    3.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0306   -3.2090    0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6955   -1.7209    1.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1603   -1.9134   -0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0238   -0.4309   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4144   -2.8828   -2.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5967    0.7194    1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1473    2.4959    1.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9089    3.7385    1.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1283    4.1238    0.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    2.6286   -1.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5944    0.7945   -1.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2882   -1.7681   -4.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0193   -2.8339   -3.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  2  0  0  0  0
  8 22  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11  6  2  0  0  0  0
 17 18  1  0  0  0  0
 22 21  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
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 19 10  1  0  0  0  0
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  6  5  1  0  0  0  0
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  5  4  1  0  0  0  0
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  4  2  1  0  0  0  0
 20  9  1  0  0  0  0
  2  1  1  0  0  0  0
  9  8  1  0  0  0  0
  2  3  1  0  0  0  0
 21 40  1  0  0  0  0
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  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
M  END

     RDKit          3D

 41 44  0  0  0  0  0  0  0  0999 V2000
   -5.6941   -3.1106    1.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7122   -2.3013    1.8564 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4907   -2.8747    3.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4290   -2.2079    1.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5239   -1.3916   -0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1560   -1.1675   -0.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7692   -2.0705   -1.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5395   -1.9048   -2.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3168   -0.8902   -2.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0107    0.0558   -1.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2727   -0.1082   -0.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6376    0.7972    0.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8005    1.8314    1.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4492    2.0142    0.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2578    3.0742    0.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5151    3.3009    0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9751    2.4665   -0.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1752    1.4097   -1.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8850    1.1383   -0.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4712   -0.9562   -2.7407 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2330   -2.0915   -3.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0429   -2.7061   -3.3601 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1603   -1.9134   -0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4144   -2.8828   -2.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5967    0.7194    1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1283    4.1238    0.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    2.6286   -1.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5944    0.7945   -1.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2882   -1.7681   -4.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0193   -2.8339   -3.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
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  8 22  1  0
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 16 17  2  0
 11  6  2  0
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 22 21  1  0
 18 19  2  0
 19 14  1  0
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  3 27  1  0
  3 28  1  0
M  END


  Mrv1652306192118433D          

 41 44  0  0  0  0            999 V2000
   -5.6941   -3.1106    1.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7122   -2.3013    1.8564 N   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4907   -2.8747    3.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4290   -2.2079    1.1320 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5239   -1.3916   -0.1698 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1560   -1.1675   -0.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7692   -2.0705   -1.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5395   -1.9048   -2.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3168   -0.8902   -2.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0107    0.0558   -1.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2727   -0.1082   -0.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6376    0.7972    0.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8005    1.8314    1.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4492    2.0142    0.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2578    3.0742    0.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5151    3.3009    0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9751    2.4665   -0.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1752    1.4097   -1.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8850    1.1383   -0.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4712   -0.9562   -2.7407 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2330   -2.0915   -3.5876 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0429   -2.7061   -3.3601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9704   -2.6425    0.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6955   -1.7209    1.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0238   -0.4309   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4144   -2.8828   -2.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5967    0.7194    1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1473    2.4959    1.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9089    3.7385    1.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1283    4.1238    0.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    2.6286   -1.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2882   -1.7681   -4.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0193   -2.8339   -3.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  2  0  0  0  0
  8 22  1  0  0  0  0
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 11  6  2  0  0  0  0
 17 18  1  0  0  0  0
 22 21  1  0  0  0  0
 18 19  2  0  0  0  0
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  6  7  1  0  0  0  0
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 19 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 21 20  1  0  0  0  0
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  9 10  2  0  0  0  0
  5  4  1  0  0  0  0
 10 11  1  0  0  0  0
  4  2  1  0  0  0  0
 20  9  1  0  0  0  0
  2  1  1  0  0  0  0
  9  8  1  0  0  0  0
  2  3  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
  7 33  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0024314

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C([H])=C2C(C([H])=C([H])C3=C(C([H])=C4OC([H])([H])OC4=C23)C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H19NO2/c1-20(2)10-9-14-11-17-19(22-12-21-17)18-15-6-4-3-5-13(15)7-8-16(14)18/h3-8,11H,9-10,12H2,1-2H3

> <INCHI_KEY>
FXTBDJZGDJJCQU-UHFFFAOYSA-N

> <FORMULA>
C19H19NO2

> <MOLECULAR_WEIGHT>
293.366

> <EXACT_MASS>
293.141578856

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
33.72038936597499

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2-{14,16-dioxatetracyclo[8.7.0.0^{2,7}.0^{13,17}]heptadeca-1(17),2,4,6,8,10,12-heptaen-11-yl}ethyl)dimethylamine

> <ALOGPS_LOGP>
3.59

> <JCHEM_LOGP>
3.8054907690000004

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.29757287842289

> <JCHEM_POLAR_SURFACE_AREA>
21.700000000000003

> <JCHEM_REFRACTIVITY>
88.02300000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{14,16-dioxatetracyclo[8.7.0.0^{2,7}.0^{13,17}]heptadeca-1(17),2,4,6,8,10,12-heptaen-11-yl}ethyl)dimethylamine

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 41 44  0  0  0  0  0  0  0  0999 V2000
   -5.6941   -3.1106    1.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7122   -2.3013    1.8564 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4907   -2.8747    3.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4290   -2.2079    1.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5239   -1.3916   -0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1560   -1.1675   -0.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7692   -2.0705   -1.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5395   -1.9048   -2.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3168   -0.8902   -2.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0107    0.0558   -1.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2727   -0.1082   -0.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6376    0.7972    0.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8005    1.8314    1.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4492    2.0142    0.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2578    3.0742    0.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5151    3.3009    0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9751    2.4665   -0.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1752    1.4097   -1.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8850    1.1383   -0.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4712   -0.9562   -2.7407 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2330   -2.0915   -3.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0429   -2.7061   -3.3601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9704   -2.6425    0.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6235   -3.1936    1.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3265   -4.1229    0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8035   -2.2488    3.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0774   -3.8886    3.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4289   -2.9111    3.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0306   -3.2090    0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6955   -1.7209    1.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1603   -1.9134   -0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0238   -0.4309   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4144   -2.8828   -2.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5967    0.7194    1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1473    2.4959    1.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9089    3.7385    1.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1283    4.1238    0.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    2.6286   -1.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5944    0.7945   -1.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2882   -1.7681   -4.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0193   -2.8339   -3.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  2  0
  8 22  1  0
 15 16  1  0
 16 17  2  0
 11  6  2  0
 17 18  1  0
 22 21  1  0
 18 19  2  0
 19 14  1  0
  6  7  1  0
  7  8  2  0
 14 13  1  0
 19 10  1  0
 11 12  1  0
 12 13  2  0
 21 20  1  0
  6  5  1  0
  9 10  2  0
  5  4  1  0
 10 11  1  0
  4  2  1  0
 20  9  1  0
  2  1  1  0
  9  8  1  0
  2  3  1  0
 21 40  1  0
 21 41  1  0
  7 33  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 12 34  1  0
 13 35  1  0
  5 31  1  0
  5 32  1  0
  4 29  1  0
  4 30  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.694  -3.111   1.131  0.00  0.00           C+0
HETATM    2  N   UNK     0      -4.712  -2.301   1.856  0.00  0.00           N+0
HETATM    3  C   UNK     0      -4.491  -2.875   3.188  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.429  -2.208   1.132  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.524  -1.392  -0.170  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.156  -1.167  -0.799  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.769  -2.071  -1.799  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.540  -1.905  -2.379  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.317  -0.890  -2.007  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.011   0.056  -1.006  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.273  -0.108  -0.392  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.638   0.797   0.619  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.801   1.831   1.029  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.449   2.014   0.446  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.258   3.074   0.894  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.515   3.301   0.345  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.975   2.466  -0.658  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.175   1.410  -1.108  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.885   1.138  -0.579  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.471  -0.956  -2.741  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.233  -2.091  -3.588  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.043  -2.706  -3.360  0.00  0.00           O+0
HETATM   23  H   UNK     0      -5.970  -2.643   0.182  0.00  0.00           H+0
HETATM   24  H   UNK     0      -6.624  -3.194   1.706  0.00  0.00           H+0
HETATM   25  H   UNK     0      -5.327  -4.123   0.928  0.00  0.00           H+0
HETATM   26  H   UNK     0      -3.804  -2.249   3.768  0.00  0.00           H+0
HETATM   27  H   UNK     0      -4.077  -3.889   3.138  0.00  0.00           H+0
HETATM   28  H   UNK     0      -5.429  -2.911   3.753  0.00  0.00           H+0
HETATM   29  H   UNK     0      -3.031  -3.209   0.918  0.00  0.00           H+0
HETATM   30  H   UNK     0      -2.696  -1.721   1.788  0.00  0.00           H+0
HETATM   31  H   UNK     0      -4.160  -1.913  -0.896  0.00  0.00           H+0
HETATM   32  H   UNK     0      -4.024  -0.431  -0.001  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.414  -2.883  -2.118  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.597   0.719   1.126  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.147   2.496   1.818  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.909   3.739   1.682  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.128   4.124   0.701  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.955   2.629  -1.099  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.594   0.795  -1.897  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.288  -1.768  -4.633  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.019  -2.834  -3.410  0.00  0.00           H+0
CONECT    1    2   23   24   25                                             
CONECT    2    4    1    3                                                  
CONECT    3    2   26   27   28                                             
CONECT    4    5    2   29   30                                             
CONECT    5    6    4   31   32                                             
CONECT    6   11    7    5                                                  
CONECT    7    6    8   33                                                  
CONECT    8   22    7    9                                                  
CONECT    9   10   20    8                                                  
CONECT   10   19    9   11                                                  
CONECT   11    6   12   10                                                  
CONECT   12   11   13   34                                                  
CONECT   13   14   12   35                                                  
CONECT   14   15   19   13                                                  
CONECT   15   14   16   36                                                  
CONECT   16   15   17   37                                                  
CONECT   17   16   18   38                                                  
CONECT   18   17   19   39                                                  
CONECT   19   18   14   10                                                  
CONECT   20   21    9                                                       
CONECT   21   22   20   40   41                                             
CONECT   22    8   21                                                       
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    3                                                            
CONECT   27    3                                                            
CONECT   28    3                                                            
CONECT   29    4                                                            
CONECT   30    4                                                            
CONECT   31    5                                                            
CONECT   32    5                                                            
CONECT   33    7                                                            
CONECT   34   12                                                            
CONECT   35   13                                                            
CONECT   36   15                                                            
CONECT   37   16                                                            
CONECT   38   17                                                            
CONECT   39   18                                                            
CONECT   40   21                                                            
CONECT   41   21                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

RDKit          3D

41 44  0  0  0  0  0  0  0  0999 V2000
   -5.6941   -3.1106    1.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7122   -2.3013    1.8564 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4907   -2.8747    3.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4290   -2.2079    1.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5239   -1.3916   -0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1560   -1.1675   -0.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7692   -2.0705   -1.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5395   -1.9048   -2.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3168   -0.8902   -2.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0107    0.0558   -1.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2727   -0.1082   -0.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6376    0.7972    0.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8005    1.8314    1.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4492    2.0142    0.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2578    3.0742    0.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5151    3.3009    0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9751    2.4665   -0.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1752    1.4097   -1.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8850    1.1383   -0.5789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4712   -0.9562   -2.7407 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2330   -2.0915   -3.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0429   -2.7061   -3.3601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9704   -2.6425    0.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6235   -3.1936    1.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3265   -4.1229    0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8035   -2.2488    3.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0774   -3.8886    3.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4289   -2.9111    3.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0306   -3.2090    0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6955   -1.7209    1.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1603   -1.9134   -0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0238   -0.4309   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4144   -2.8828   -2.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5967    0.7194    1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1473    2.4959    1.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9089    3.7385    1.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1283    4.1238    0.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    2.6286   -1.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5944    0.7945   -1.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2882   -1.7681   -4.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0193   -2.8339   -3.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  2  0
  8 22  1  0
 15 16  1  0
 16 17  2  0
 11  6  2  0
 17 18  1  0
 22 21  1  0
 18 19  2  0
 19 14  1  0
  6  7  1  0
  7  8  2  0
 14 13  1  0
 19 10  1  0
 11 12  1  0
 12 13  2  0
 21 20  1  0
  6  5  1  0
  9 10  2  0
  5  4  1  0
 10 11  1  0
  4  2  1  0
 20  9  1  0
  2  1  1  0
  9  8  1  0
  2  3  1  0
 21 40  1  0
 21 41  1  0
  7 33  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 18 39  1  0
 12 34  1  0
 13 35  1  0
  5 31  1  0
  5 32  1  0
  4 29  1  0
  4 30  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
Stephenanthrine	MeSH

Chemical Formula

C₁₉H₁₉NO₂

Average Mass

293.3660 Da

Monoisotopic Mass

293.14158 Da

IUPAC Name

(2-{14,16-dioxatetracyclo[8.7.0.0^{2,7}.0^{13,17}]heptadeca-1(17),2,4,6,8,10,12-heptaen-11-yl}ethyl)dimethylamine

Traditional Name

(2-{14,16-dioxatetracyclo[8.7.0.0^{2,7}.0^{13,17}]heptadeca-1(17),2,4,6,8,10,12-heptaen-11-yl}ethyl)dimethylamine

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])C([H])=C2C(C([H])=C([H])C3=C(C([H])=C4OC([H])([H])OC4=C23)C([H])([H])C([H])([H])N(C([H])([H])[H])C([H])([H])[H])=C1[H]

InChI Identifier

InChI=1S/C19H19NO2/c1-20(2)10-9-14-11-17-19(22-12-21-17)18-15-6-4-3-5-13(15)7-8-16(14)18/h3-8,11H,9-10,12H2,1-2H3

InChI Key

FXTBDJZGDJJCQU-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Anisocycla cymosa Troupin	KNApSAcK Database	22123792
Dennettia tripetala	KNApSAcK Database	22123792
Monocyclanthus vignei	LOTUS Database	35616633
Stephania tetrandra	Plant	KNApSAcK
Stephania tetrandra S.Moore	KNApSAcK Database	22123792
Uvariopsis tripetala	JEOL database	Lopez-Martin, J., et al, Chem. Pharm. Bull. 50, 1613 (2002)

Chemical Taxonomy

Description

This compound 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
Aralkylamine
Benzenoid
Tertiary amine
Tertiary aliphatic amine
Acetal
Oxacycle
Organoheterocyclic compound
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
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	3.59	ALOGPS
logP	3.81	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Basic)	9.3	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	21.7 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	88.02 m³·mol⁻¹	ChemAxon
Polarizability	33.72 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	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

C00026050

Chemspider ID

141757

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

161379

PDB ID

Not Available

ChEBI ID

132896

Good Scents ID

Not Available

References

General References

Estelles R, Lopez-Martin J, Milian L, O'Connor JE, Martinez-Losa M, Cerda-Nicolas M, Anam EM, Ivorra MD, Issekutz AC, Cortijo J, Morcillo EJ, Blazquez MA, Sanz MJ: Effect of two phenanthrene alkaloids on angiotensin II-induced leukocyte-endothelial cell interactions in vivo. Br J Pharmacol. 2003 Nov;140(6):1057-67. doi: 10.1038/sj.bjp.0705525. Epub 2003 Oct 14. [PubMed:14559857 ]
Lopez-Martin J, Anam EM, Boira H, Sanz MJ, Blazquez MA: Chromone and phenanthrene alkaloids from Dennettia tripetala. Chem Pharm Bull (Tokyo). 2002 Dec;50(12):1613-5. doi: 10.1248/cpb.50.1613. [PubMed:12499602 ]
Lopez-Martin, J., et al. (2002). Lopez-Martin, J., et al, Chem. Pharm. Bull. 50, 1613 (2002). Chem. Pharm. Bull..

Showing NP-Card for Stephenanthrine (NP0024314)

MOL for NP0024314 (Stephenanthrine)

3D MOL for NP0024314 (Stephenanthrine)

3D SDF for NP0024314 (Stephenanthrine)

3D-SDF for NP0024314 (Stephenanthrine)

PDB for NP0024314 (Stephenanthrine)

3D PDB for NP0024314 (Stephenanthrine)

SMILES for NP0024314 (Stephenanthrine)

INCHI for NP0024314 (Stephenanthrine)

Structure for NP0024314 (Stephenanthrine)

3D Structure for NP0024314 (Stephenanthrine)