NP-MRD: Showing NP-Card for {16-methyl-17-oxa-1,11-diazapentacyclo[10.7.1.0²,⁷.0⁸,²⁰.0¹⁴,¹⁹]icosa-2,4,6,8(20)-tetraen-15-yl}methanol (NP0317611)

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Record Information

Version

1.0

Created at

2022-09-11 17:35:43 UTC

Updated at

2022-09-11 17:35:43 UTC

NP-MRD ID

NP0317611

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{16-methyl-17-oxa-1,11-diazapentacyclo[10.7.1.0²,⁷.0⁸,²⁰.0¹⁴,¹⁹]icosa-2,4,6,8(20)-tetraen-15-yl}methanol

Description

{16-Methyl-17-oxa-1,11-diazapentacyclo[10.7.1.0²,⁷.0⁸,²⁰.0¹⁴,¹⁹]Icosa-2,4,6,8(20)-tetraen-15-yl}methanol belongs to the class of organic compounds known as indolonaphthyridine alkaloids. These are a numerous and relatively straightforward subgroup of the b-carbolines, e.G. Canthin-6-one, in which an additional C3 unit is attached between C-1 and the indole nitrogen to form an additional ring. The group includes a few dimeric examples, such as Haplophytine. {16-methyl-17-oxa-1,11-diazapentacyclo[10.7.1.0²,⁷.0⁸,²⁰.0¹⁴,¹⁹]icosa-2,4,6,8(20)-tetraen-15-yl}methanol is found in Strychnos hirsuta. {16-Methyl-17-oxa-1,11-diazapentacyclo[10.7.1.0²,⁷.0⁸,²⁰.0¹⁴,¹⁹]Icosa-2,4,6,8(20)-tetraen-15-yl}methanol is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 47 51  0  0  0  0  0  0  0  0999 V2000
   -4.1675    1.7099    0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8619    1.1660    0.8135 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8013    2.0413    0.5777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3157    1.8113   -0.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5571    0.5600   -0.7425 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1279   -0.4758    0.2526 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8089   -1.8397   -0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5964   -1.9159   -0.8555 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3070   -3.0305   -0.2565 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6771   -3.0958   -0.6564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5074   -1.9005   -0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7091   -0.6449   -0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3794   -0.7037   -0.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8400    0.5570   -0.4748 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163    1.4279   -0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8318    2.7911    0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0283    3.3884    0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1939    2.6637    0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1764    1.3001    0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0030    0.6927   -0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6124   -0.2269    0.2612 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3591   -1.2757    1.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7240   -0.9646    0.9651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1484    2.8208    0.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3375    1.2611   -0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0410    1.3822    0.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9595    1.0594    1.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2902    1.5930   -1.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9232    2.6839   -1.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6684    0.0367   -1.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6558   -0.2647    1.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8892   -2.5711    0.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5649   -2.0980   -1.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5096   -2.0746   -1.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2612   -3.0316    0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1303   -3.9723   -0.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7571   -3.3459   -1.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0830   -2.0045    0.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2875   -1.7665   -1.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9153    3.3428   -0.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0745    4.4611    0.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1492    3.1263    0.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0739    0.6984    0.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9860   -0.2487   -0.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1702   -2.2519    0.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0674   -1.3060    2.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2702   -1.5653    1.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  6 21  1  0
 21 22  1  0
 22 23  1  0
 21  2  1  0
 14  5  1  0
 20 15  1  0
 13  8  1  0
 20 12  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  1
  4 28  1  0
  4 29  1  0
  5 30  1  6
  6 31  1  1
  7 32  1  0
  7 33  1  0
  8 34  1  6
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 21 44  1  6
 22 45  1  0
 22 46  1  0
 23 47  1  0
M  END


  Mrv1533004201506392D          

 23 27  0  0  0  0            999 V2000
    6.2185    0.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4480    0.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8074    0.3515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0369    0.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9070    1.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5476    1.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4176    2.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6471    3.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2286    3.9821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4136    4.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8951    3.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916    2.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0065    2.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1365    1.7559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4018    1.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1891    0.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3924    0.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8084    0.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0211    1.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8178    1.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3181    1.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9587    2.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7292    1.9111    0.0000 O   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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 12 20  1  0  0  0  0
 15 20  1  0  0  0  0
  6 21  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0317611

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OCC2C(CC3NCCC4=C3N2C2=CC=CC=C42)C1CO

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N2O2/c1-11-15(9-22)14-8-16-19-13(6-7-20-16)12-4-2-3-5-17(12)21(19)18(14)10-23-11/h2-5,11,14-16,18,20,22H,6-10H2,1H3

> <INCHI_KEY>
FPCDITXLCXGBIP-UHFFFAOYSA-N

> <FORMULA>
C19H24N2O2

> <MOLECULAR_WEIGHT>
312.413

> <EXACT_MASS>
312.183778021

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
35.88704602920045

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{16-methyl-17-oxa-1,11-diazapentacyclo[10.7.1.0²,⁷.0⁸,²⁰.0¹⁴,¹⁹]icosa-2,4,6,8(20)-tetraen-15-yl}methanol

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
1.5701443373333333

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.378028433036228

> <JCHEM_PKA_STRONGEST_BASIC>
8.888393194450108

> <JCHEM_POLAR_SURFACE_AREA>
46.42

> <JCHEM_REFRACTIVITY>
89.8615

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{16-methyl-17-oxa-1,11-diazapentacyclo[10.7.1.0²,⁷.0⁸,²⁰.0¹⁴,¹⁹]icosa-2,4,6,8(20)-tetraen-15-yl}methanol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0      11.608   1.076   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.170   1.626   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       8.974   0.656   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       7.536   1.206   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.293   2.727   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.489   3.698   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.246   5.218   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.808   5.769   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       6.027   7.433   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       4.505   7.673   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.537   6.475   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.091   5.038   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.612   4.798   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       5.855   3.278   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       4.483   2.577   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.086   1.089   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.599   0.689   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.509   1.777   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.906   3.265   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.393   3.665   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.927   3.147   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.123   4.118   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      12.561   3.567   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   21                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    7   21                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   20                                                  
CONECT   13   12    8   14                                                  
CONECT   14   13    5   15                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   12   15                                                  
CONECT   21    6    2   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₂₄N₂O₂

Average Mass

312.4130 Da

Monoisotopic Mass

312.18378 Da

IUPAC Name

{16-methyl-17-oxa-1,11-diazapentacyclo[10.7.1.0²,⁷.0⁸,²⁰.0¹⁴,¹⁹]icosa-2,4,6,8(20)-tetraen-15-yl}methanol

Traditional Name

{16-methyl-17-oxa-1,11-diazapentacyclo[10.7.1.0²,⁷.0⁸,²⁰.0¹⁴,¹⁹]icosa-2,4,6,8(20)-tetraen-15-yl}methanol

CAS Registry Number

Not Available

SMILES

CC1OCC2C(CC3NCCC4=C3N2C2=CC=CC=C42)C1CO

InChI Identifier

InChI=1S/C19H24N2O2/c1-11-15(9-22)14-8-16-19-13(6-7-20-16)12-4-2-3-5-17(12)21(19)18(14)10-23-11/h2-5,11,14-16,18,20,22H,6-10H2,1H3

InChI Key

FPCDITXLCXGBIP-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
Strychnos hirsuta	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indolonaphthyridine alkaloids. These are a numerous and relatively straightforward subgroup of the b-carbolines, e.G. Canthin-6-one, in which an additional C3 unit is attached between C-1 and the indole nitrogen to form an additional ring. The group includes a few dimeric examples, such as Haplophytine.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Indolonaphthyridine alkaloids

Sub Class

Not Available

Direct Parent

Indolonaphthyridine alkaloids

Alternative Parents

Substituents

Indolo[3,2-1de][1,5]naphthyridine
Beta-carboline
Pyridoindole
Diazanaphthalene
Naphthyridine
3-alkylindole
Indole
Indole or derivatives
Aralkylamine
Oxane
Benzenoid
Heteroaromatic compound
Pyrrole
Secondary amine
Organoheterocyclic compound
Oxacycle
Azacycle
Dialkyl ether
Secondary aliphatic amine
Ether
Amine
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Alcohol
Organic nitrogen compound
Primary alcohol
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	1.47	ALOGPS
logP	1.57	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	15.38	ChemAxon
pKa (Strongest Basic)	8.89	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	46.42 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	89.86 m³·mol⁻¹	ChemAxon
Polarizability	35.89 Å³	ChemAxon
Number of Rings	5	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {16-methyl-17-oxa-1,11-diazapentacyclo[10.7.1.0²,⁷.0⁸,²⁰.0¹⁴,¹⁹]icosa-2,4,6,8(20)-tetraen-15-yl}methanol (NP0317611)

MOL for NP0317611 ({16-methyl-17-oxa-1,11-diazapentacyclo[10.7.1.0²,⁷.0⁸,²⁰.0¹⁴,¹⁹]icosa-2,4,6,8(20)-tetraen-15-yl}methanol)

3D MOL for NP0317611 ({16-methyl-17-oxa-1,11-diazapentacyclo[10.7.1.0²,⁷.0⁸,²⁰.0¹⁴,¹⁹]icosa-2,4,6,8(20)-tetraen-15-yl}methanol)

3D SDF for NP0317611 ({16-methyl-17-oxa-1,11-diazapentacyclo[10.7.1.0²,⁷.0⁸,²⁰.0¹⁴,¹⁹]icosa-2,4,6,8(20)-tetraen-15-yl}methanol)

3D-SDF for NP0317611 ({16-methyl-17-oxa-1,11-diazapentacyclo[10.7.1.0²,⁷.0⁸,²⁰.0¹⁴,¹⁹]icosa-2,4,6,8(20)-tetraen-15-yl}methanol)

PDB for NP0317611 ({16-methyl-17-oxa-1,11-diazapentacyclo[10.7.1.0²,⁷.0⁸,²⁰.0¹⁴,¹⁹]icosa-2,4,6,8(20)-tetraen-15-yl}methanol)

3D PDB for NP0317611 ({16-methyl-17-oxa-1,11-diazapentacyclo[10.7.1.0²,⁷.0⁸,²⁰.0¹⁴,¹⁹]icosa-2,4,6,8(20)-tetraen-15-yl}methanol)

SMILES for NP0317611 ({16-methyl-17-oxa-1,11-diazapentacyclo[10.7.1.0²,⁷.0⁸,²⁰.0¹⁴,¹⁹]icosa-2,4,6,8(20)-tetraen-15-yl}methanol)

INCHI for NP0317611 ({16-methyl-17-oxa-1,11-diazapentacyclo[10.7.1.0²,⁷.0⁸,²⁰.0¹⁴,¹⁹]icosa-2,4,6,8(20)-tetraen-15-yl}methanol)

Structure for NP0317611 ({16-methyl-17-oxa-1,11-diazapentacyclo[10.7.1.0²,⁷.0⁸,²⁰.0¹⁴,¹⁹]icosa-2,4,6,8(20)-tetraen-15-yl}methanol)

3D Structure for NP0317611 ({16-methyl-17-oxa-1,11-diazapentacyclo[10.7.1.0²,⁷.0⁸,²⁰.0¹⁴,¹⁹]icosa-2,4,6,8(20)-tetraen-15-yl}methanol)