NP-MRD: Showing NP-Card for 2,20-dihydroxy-19-methoxy-14-methyl-5,7-dioxa-14-azapentacyclo[11.7.1.0³,¹¹.0⁴,⁸.0¹⁷,²¹]henicosa-1(20),3(11),4(8),9,17(21),18-hexaen-12-one (NP0244761)

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Record Information

Version

2.0

Created at

2022-09-07 05:37:59 UTC

Updated at

2022-09-07 05:38:00 UTC

NP-MRD ID

NP0244761

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,20-dihydroxy-19-methoxy-14-methyl-5,7-dioxa-14-azapentacyclo[11.7.1.0³,¹¹.0⁴,⁸.0¹⁷,²¹]henicosa-1(20),3(11),4(8),9,17(21),18-hexaen-12-one

Description

Bitlisine belongs to the class of organic compounds known as dibenzocycloheptenes. Dibenzocycloheptenes are compounds containing a dibenzocycloheptene moiety, which consists of two benzene rings connected by a cycloheptene ring. Based on a literature review very few articles have been published on Bitlisine.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072207382D          

 27 31  0  0  0  0            999 V2000
    0.7476    3.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4579    3.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4496    2.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7311    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7228    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4331    0.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0832    1.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1599    2.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8971    2.4185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8856    1.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4065    1.7738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2361    0.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8707   -0.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3286   -1.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1518   -0.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5172   -0.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0594    0.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5706    1.0881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3444    0.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3114   -0.0224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0646   -0.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8729   -1.3304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4248   -0.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6979   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041    0.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    0.8322    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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  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  2  0  0  0  0
 12 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  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  6 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
  5 27  1  0  0  0  0
M  END

     RDKit          3D

 46 50  0  0  0  0  0  0  0  0999 V2000
    4.9345    2.5918   -0.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5528    2.8006   -0.9159 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7138    1.7629   -0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2219    0.5675   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3549   -0.3917    0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9610   -0.2675    0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4567    0.9397   -0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3218    1.9507   -0.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9223    3.1865   -0.9605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    1.4626   -0.2336 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0989    2.4882    0.6924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0084    0.5105   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.7273    0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3329   -1.4196    0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4632   -0.8166    0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3955    0.4469   -0.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1762    1.0882   -0.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4474    2.3068   -1.1368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8450    2.5753   -1.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3737    1.2624   -1.0325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0690   -1.5126    1.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4552   -2.3460    2.0164 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3555   -1.5273    0.8738 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7857   -2.5647   -0.0511 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0642   -3.7309    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1666   -2.8660    0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9040   -1.7006    0.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2364    1.6690   -1.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4478    3.4804   -1.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2755    2.5429    0.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3132    0.4463   -0.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0126    3.4748   -1.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0762    1.8844   -1.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6138    2.2413    1.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4120   -2.4130    1.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4083   -1.3327    0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2212    3.1504   -1.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0925    3.0255   -0.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8774   -1.8032    1.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1371   -4.0963    1.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0728   -3.3992   -0.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3001   -4.4762   -0.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6888   -3.2875   -0.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1522   -3.6762    1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9090   -1.6952    1.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9772   -1.8053    0.5067 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  2  0
  6 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 23 21  1  0
 21 22  2  0
 21 13  1  0
 13 12  2  0
 12 10  1  0
 10 11  1  0
 10  7  1  0
  7  8  2  0
  8  9  1  0
 12 17  1  0
 17 16  2  0
 16 20  1  0
 20 19  1  0
 19 18  1  0
 16 15  1  0
 15 14  2  0
  8  3  1  0
 18 17  1  0
 27  5  1  0
 14 13  1  0
  7  6  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
 23 39  1  1
 25 40  1  0
 25 41  1  0
 25 42  1  0
 26 43  1  0
 26 44  1  0
 27 45  1  0
 27 46  1  0
 10 33  1  6
 11 34  1  0
  9 32  1  0
 19 37  1  0
 19 38  1  0
 15 36  1  0
 14 35  1  0
M  END


  Mrv1652309072207382D          

 27 31  0  0  0  0            999 V2000
    0.7476    3.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4579    3.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4496    2.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7311    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7228    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4331    0.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0832    1.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1599    2.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8971    2.4185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8856    1.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4065    1.7738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2361    0.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8707   -0.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3286   -1.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1518   -0.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5172   -0.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0594    0.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5706    1.0881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3444    0.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3114   -0.0224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0646   -0.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8729   -1.3304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4248   -0.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6979   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041    0.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    0.8322    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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  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  2  0  0  0  0
 12 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  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  6 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
  5 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0244761

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C3C(N(C)CC2)C(=O)C2=C(C(O)C3=C1O)C1=C(OCO1)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C20H19NO6/c1-21-6-5-9-7-12(25-2)18(23)15-13(9)16(21)17(22)10-3-4-11-20(27-8-26-11)14(10)19(15)24/h3-4,7,16,19,23-24H,5-6,8H2,1-2H3

> <INCHI_KEY>
GDKJFMVLMNXVHM-UHFFFAOYSA-N

> <FORMULA>
C20H19NO6

> <MOLECULAR_WEIGHT>
369.373

> <EXACT_MASS>
369.121237336

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
37.5117420983716

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,20-dihydroxy-19-methoxy-14-methyl-5,7-dioxa-14-azapentacyclo[11.7.1.0^{3,11}.0^{4,8}.0^{17,21}]henicosa-1(20),3(11),4(8),9,17(21),18-hexaen-12-one

> <JCHEM_LOGP>
1.6043512186666673

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.180706029420879

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.434692942759796

> <JCHEM_PKA_STRONGEST_BASIC>
3.7391730365428724

> <JCHEM_POLAR_SURFACE_AREA>
88.46

> <JCHEM_REFRACTIVITY>
96.809

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2,20-dihydroxy-19-methoxy-14-methyl-5,7-dioxa-14-azapentacyclo[11.7.1.0^{3,11}.0^{4,8}.0^{17,21}]henicosa-1(20),3(11),4(8),9,17(21),18-hexaen-12-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       1.396   6.930   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.721   6.146   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.706   4.606   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.365   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.349   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.675   1.527   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.889   2.475   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.032   3.823   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.408   4.515   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.387   2.117   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.359   3.311   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.041   0.723   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.359  -0.658   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.213  -1.939   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.750  -1.839   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.432  -0.459   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.577   0.822   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.532   2.031   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       9.976   1.497   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       9.915  -0.042   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.854  -0.986   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.496  -2.483   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.660  -0.013   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       1.318  -0.770   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       1.303  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.008   0.013   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.008   1.553   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   27                                                  
CONECT    6    5    7   23                                                  
CONECT    7    6    8   10                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8                                                            
CONECT   10    7   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   17                                                  
CONECT   13   12   14   21                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   12   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   16                                                       
CONECT   21   13   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21    6   24                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26    5                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₁₉NO₆

Average Mass

369.3730 Da

Monoisotopic Mass

369.12124 Da

IUPAC Name

2,20-dihydroxy-19-methoxy-14-methyl-5,7-dioxa-14-azapentacyclo[11.7.1.0^{3,11}.0^{4,8}.0^{17,21}]henicosa-1(20),3(11),4(8),9,17(21),18-hexaen-12-one

Traditional Name

2,20-dihydroxy-19-methoxy-14-methyl-5,7-dioxa-14-azapentacyclo[11.7.1.0^{3,11}.0^{4,8}.0^{17,21}]henicosa-1(20),3(11),4(8),9,17(21),18-hexaen-12-one

CAS Registry Number

Not Available

SMILES

COC1=CC2=C3C(N(C)CC2)C(=O)C2=C(C(O)C3=C1O)C1=C(OCO1)C=C2

InChI Identifier

InChI=1S/C20H19NO6/c1-21-6-5-9-7-12(25-2)18(23)15-13(9)16(21)17(22)10-3-4-11-20(27-8-26-11)14(10)19(15)24/h3-4,7,16,19,23-24H,5-6,8H2,1-2H3

InChI Key

GDKJFMVLMNXVHM-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dibenzocycloheptenes. Dibenzocycloheptenes are compounds containing a dibenzocycloheptene moiety, which consists of two benzene rings connected by a cycloheptene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Dibenzocycloheptenes

Sub Class

Not Available

Direct Parent

Dibenzocycloheptenes

Alternative Parents

Substituents

Dibenzocycloheptene
Tetrahydroisoquinoline
Benzodioxole
Anisole
Aryl ketone
Aryl alkyl ketone
Alkyl aryl ether
Aralkylamine
Ketone
Secondary alcohol
Tertiary amine
Tertiary aliphatic amine
Acetal
Azacycle
Ether
Oxacycle
Organoheterocyclic compound
Organic oxide
Alcohol
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Hydrocarbon derivative
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	1.6	ChemAxon
pKa (Strongest Acidic)	10.43	ChemAxon
pKa (Strongest Basic)	3.74	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	88.46 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	96.81 m³·mol⁻¹	ChemAxon
Polarizability	37.51 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

157845

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

181454

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2,20-dihydroxy-19-methoxy-14-methyl-5,7-dioxa-14-azapentacyclo[11.7.1.0³,¹¹.0⁴,⁸.0¹⁷,²¹]henicosa-1(20),3(11),4(8),9,17(21),18-hexaen-12-one (NP0244761)

MOL for NP0244761 (2,20-dihydroxy-19-methoxy-14-methyl-5,7-dioxa-14-azapentacyclo[11.7.1.0³,¹¹.0⁴,⁸.0¹⁷,²¹]henicosa-1(20),3(11),4(8),9,17(21),18-hexaen-12-one)

3D MOL for NP0244761 (2,20-dihydroxy-19-methoxy-14-methyl-5,7-dioxa-14-azapentacyclo[11.7.1.0³,¹¹.0⁴,⁸.0¹⁷,²¹]henicosa-1(20),3(11),4(8),9,17(21),18-hexaen-12-one)

3D SDF for NP0244761 (2,20-dihydroxy-19-methoxy-14-methyl-5,7-dioxa-14-azapentacyclo[11.7.1.0³,¹¹.0⁴,⁸.0¹⁷,²¹]henicosa-1(20),3(11),4(8),9,17(21),18-hexaen-12-one)

3D-SDF for NP0244761 (2,20-dihydroxy-19-methoxy-14-methyl-5,7-dioxa-14-azapentacyclo[11.7.1.0³,¹¹.0⁴,⁸.0¹⁷,²¹]henicosa-1(20),3(11),4(8),9,17(21),18-hexaen-12-one)

PDB for NP0244761 (2,20-dihydroxy-19-methoxy-14-methyl-5,7-dioxa-14-azapentacyclo[11.7.1.0³,¹¹.0⁴,⁸.0¹⁷,²¹]henicosa-1(20),3(11),4(8),9,17(21),18-hexaen-12-one)

3D PDB for NP0244761 (2,20-dihydroxy-19-methoxy-14-methyl-5,7-dioxa-14-azapentacyclo[11.7.1.0³,¹¹.0⁴,⁸.0¹⁷,²¹]henicosa-1(20),3(11),4(8),9,17(21),18-hexaen-12-one)

SMILES for NP0244761 (2,20-dihydroxy-19-methoxy-14-methyl-5,7-dioxa-14-azapentacyclo[11.7.1.0³,¹¹.0⁴,⁸.0¹⁷,²¹]henicosa-1(20),3(11),4(8),9,17(21),18-hexaen-12-one)

INCHI for NP0244761 (2,20-dihydroxy-19-methoxy-14-methyl-5,7-dioxa-14-azapentacyclo[11.7.1.0³,¹¹.0⁴,⁸.0¹⁷,²¹]henicosa-1(20),3(11),4(8),9,17(21),18-hexaen-12-one)

Structure for NP0244761 (2,20-dihydroxy-19-methoxy-14-methyl-5,7-dioxa-14-azapentacyclo[11.7.1.0³,¹¹.0⁴,⁸.0¹⁷,²¹]henicosa-1(20),3(11),4(8),9,17(21),18-hexaen-12-one)

3D Structure for NP0244761 (2,20-dihydroxy-19-methoxy-14-methyl-5,7-dioxa-14-azapentacyclo[11.7.1.0³,¹¹.0⁴,⁸.0¹⁷,²¹]henicosa-1(20),3(11),4(8),9,17(21),18-hexaen-12-one)