NP-MRD: Showing NP-Card for 10-[9-hydroxy-3,5-dimethyl-3-(4-methylpent-3-en-1-yl)-11h-pyrano[3,2-a]carbazol-8-yl]-3,8-dimethyl-3-(4-methylpent-3-en-1-yl)-11h-pyrano[3,2-a]carbazol-9-ol (NP0320259)

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Record Information

Version

2.0

Created at

2022-09-11 21:48:42 UTC

Updated at

2022-09-11 21:48:42 UTC

NP-MRD ID

NP0320259

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10-[9-hydroxy-3,5-dimethyl-3-(4-methylpent-3-en-1-yl)-11h-pyrano[3,2-a]carbazol-8-yl]-3,8-dimethyl-3-(4-methylpent-3-en-1-yl)-11h-pyrano[3,2-a]carbazol-9-ol

Description

10-[9-Hydroxy-3,5-dimethyl-3-(4-methylpent-3-en-1-yl)-3H,11H-pyrano[3,2-a]carbazol-8-yl]-3,8-dimethyl-3-(4-methylpent-3-en-1-yl)-3H,11H-pyrano[3,2-a]carbazol-9-ol belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring. 10-[9-hydroxy-3,5-dimethyl-3-(4-methylpent-3-en-1-yl)-11h-pyrano[3,2-a]carbazol-8-yl]-3,8-dimethyl-3-(4-methylpent-3-en-1-yl)-11h-pyrano[3,2-a]carbazol-9-ol is found in Murraya koenigii. 10-[9-Hydroxy-3,5-dimethyl-3-(4-methylpent-3-en-1-yl)-3H,11H-pyrano[3,2-a]carbazol-8-yl]-3,8-dimethyl-3-(4-methylpent-3-en-1-yl)-3H,11H-pyrano[3,2-a]carbazol-9-ol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241517082D          

 52 59  0  0  0  0            999 V2000
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  2 52  1  0  0  0  0
M  END

     RDKit          3D

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 20 74  1  0
 22 75  1  0
M  END


  Mrv1533004241517082D          

 52 59  0  0  0  0            999 V2000
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    9.8514   -5.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5455   -4.8020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0636   -7.3323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2481   -7.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7955   -8.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1665   -8.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7138   -9.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8902   -9.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9868  -10.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1001   -9.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4994   -9.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7093   -9.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1087   -8.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3186   -9.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2981   -8.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5192   -8.7897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9718   -8.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6008   -7.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7772   -7.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0535   -6.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8771   -6.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3457   -3.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5741   -3.9597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0580   -3.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2343   -3.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7817   -3.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9580   -3.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5547   -0.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
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 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
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 23 27  1  0  0  0  0
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 28 29  1  0  0  0  0
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 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 32 40  1  0  0  0  0
 40 41  1  0  0  0  0
 29 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 44 45  1  0  0  0  0
 22 45  1  0  0  0  0
 28 45  2  0  0  0  0
 19 46  1  0  0  0  0
 13 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 12 48  2  0  0  0  0
 48 49  1  0  0  0  0
  9 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
  6 51  1  0  0  0  0
  2 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0320259

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCCC1(C)OC2=C(C=C1)C1=C(C=C2)C2=C(N1)C(=C(O)C(C)=C2)C1=CC2=C(NC3=C2C=C(C)C2=C3C=CC(C)(CCC=C(C)C)O2)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C46H48N2O4/c1-25(2)11-9-17-45(7)19-15-30-38(51-45)14-13-29-33-21-27(5)43(50)39(42(33)48-40(29)30)35-23-32-34-22-28(6)44-31(41(34)47-36(32)24-37(35)49)16-20-46(8,52-44)18-10-12-26(3)4/h11-16,19-24,47-50H,9-10,17-18H2,1-8H3

> <INCHI_KEY>
OQOLUTLSOPCBSS-UHFFFAOYSA-N

> <FORMULA>
C46H48N2O4

> <MOLECULAR_WEIGHT>
692.9

> <EXACT_MASS>
692.361408034

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
84.33961867329438

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
13-[9-hydroxy-3,8-dimethyl-3-(4-methylpent-3-en-1-yl)-3H,11H-pyrano[3,2-a]carbazol-10-yl]-5,8-dimethyl-5-(4-methylpent-3-en-1-yl)-6-oxa-17-azatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1(10),2(7),3,8,11(16),12,14-heptaen-14-ol

> <ALOGPS_LOGP>
8.09

> <JCHEM_LOGP>
11.552045874000001

> <ALOGPS_LOGS>
-6.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.810426794253313

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.948901301222644

> <JCHEM_PKA_STRONGEST_BASIC>
-4.618068597090538

> <JCHEM_POLAR_SURFACE_AREA>
90.5

> <JCHEM_REFRACTIVITY>
216.30480000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13-[9-hydroxy-3,8-dimethyl-3-(4-methylpent-3-en-1-yl)-11H-pyrano[3,2-a]carbazol-10-yl]-5,8-dimethyl-5-(4-methylpent-3-en-1-yl)-6-oxa-17-azatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1(10),2(7),3,8,11(16),12,14-heptaen-14-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       5.906   0.239   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.027  -0.817   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.674  -2.316   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.795  -3.371   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.441  -4.870   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.562  -5.926   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.328  -6.847   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       9.407  -4.639   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      10.945  -4.727   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.790  -3.439   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.327  -3.527   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.020  -4.903   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.505  -5.308   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.801  -4.476   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.170  -5.181   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.465  -4.349   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.243  -6.720   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      19.612  -7.425   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      16.947  -7.552   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.021  -9.091   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.725  -9.923   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.798 -11.461   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.167 -12.167   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.463 -11.335   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.389  -9.796   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      19.685  -8.964   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0      16.919 -13.687   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      15.397 -13.920   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.552 -15.208   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.244 -16.583   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.399 -17.871   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.862 -17.783   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.042 -19.312   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.387 -18.226   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.266 -17.170   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.791 -17.614   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.670 -16.558   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.195 -17.001   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.023 -15.059   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      12.169 -16.407   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      13.014 -15.120   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.322 -13.744   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.784 -13.656   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.167 -12.457   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      14.704 -12.545   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      15.579  -6.847   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0      14.138  -7.391   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0      13.175  -6.190   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      11.637  -6.102   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      10.792  -7.390   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       9.255  -7.302   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       8.502  -0.374   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   52                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   51                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   49                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   48                                                  
CONECT   13   12   14   46                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   46                                                  
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   45                                                  
CONECT   23   22   24   27                                                  
CONECT   24   23   25                                                       
CONECT   25   24   20   26                                                  
CONECT   26   25                                                            
CONECT   27   23   28                                                       
CONECT   28   27   29   45                                                  
CONECT   29   28   30   41                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34   40                                             
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   32   41                                                       
CONECT   41   40   29   42                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   22   28                                                  
CONECT   46   19   13   47                                                  
CONECT   47   46   48                                                       
CONECT   48   47   12   49                                                  
CONECT   49   48    9   50                                                  
CONECT   50   49   51                                                       
CONECT   51   50    6                                                       
CONECT   52    2                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₆H₄₈N₂O₄

Average Mass

692.9000 Da

Monoisotopic Mass

692.36141 Da

IUPAC Name

13-[9-hydroxy-3,8-dimethyl-3-(4-methylpent-3-en-1-yl)-3H,11H-pyrano[3,2-a]carbazol-10-yl]-5,8-dimethyl-5-(4-methylpent-3-en-1-yl)-6-oxa-17-azatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1(10),2(7),3,8,11(16),12,14-heptaen-14-ol

Traditional Name

13-[9-hydroxy-3,8-dimethyl-3-(4-methylpent-3-en-1-yl)-11H-pyrano[3,2-a]carbazol-10-yl]-5,8-dimethyl-5-(4-methylpent-3-en-1-yl)-6-oxa-17-azatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1(10),2(7),3,8,11(16),12,14-heptaen-14-ol

CAS Registry Number

Not Available

SMILES

CC(C)=CCCC1(C)OC2=C(C=C1)C1=C(C=C2)C2=C(N1)C(=C(O)C(C)=C2)C1=CC2=C(NC3=C2C=C(C)C2=C3C=CC(C)(CCC=C(C)C)O2)C=C1O

InChI Identifier

InChI=1S/C46H48N2O4/c1-25(2)11-9-17-45(7)19-15-30-38(51-45)14-13-29-33-21-27(5)43(50)39(42(33)48-40(29)30)35-23-32-34-22-28(6)44-31(41(34)47-36(32)24-37(35)49)16-20-46(8,52-44)18-10-12-26(3)4/h11-16,19-24,47-50H,9-10,17-18H2,1-8H3

InChI Key

OQOLUTLSOPCBSS-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
Murraya koenigii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Carbazoles

Direct Parent

Carbazoles

Alternative Parents

Substituents

Carbazole
Benzopyran
1-benzopyran
Hydroxyindole
Indole
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Heteroaromatic compound
Pyrrole
Oxacycle
Azacycle
Ether
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
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	8.09	ALOGPS
logP	11.55	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Acidic)	8.95	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	90.5 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	216.3 m³·mol⁻¹	ChemAxon
Polarizability	84.34 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

10908622

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 10-[9-hydroxy-3,5-dimethyl-3-(4-methylpent-3-en-1-yl)-11h-pyrano[3,2-a]carbazol-8-yl]-3,8-dimethyl-3-(4-methylpent-3-en-1-yl)-11h-pyrano[3,2-a]carbazol-9-ol (NP0320259)

MOL for NP0320259 (10-[9-hydroxy-3,5-dimethyl-3-(4-methylpent-3-en-1-yl)-11h-pyrano[3,2-a]carbazol-8-yl]-3,8-dimethyl-3-(4-methylpent-3-en-1-yl)-11h-pyrano[3,2-a]carbazol-9-ol)

3D MOL for NP0320259 (10-[9-hydroxy-3,5-dimethyl-3-(4-methylpent-3-en-1-yl)-11h-pyrano[3,2-a]carbazol-8-yl]-3,8-dimethyl-3-(4-methylpent-3-en-1-yl)-11h-pyrano[3,2-a]carbazol-9-ol)

3D SDF for NP0320259 (10-[9-hydroxy-3,5-dimethyl-3-(4-methylpent-3-en-1-yl)-11h-pyrano[3,2-a]carbazol-8-yl]-3,8-dimethyl-3-(4-methylpent-3-en-1-yl)-11h-pyrano[3,2-a]carbazol-9-ol)

3D-SDF for NP0320259 (10-[9-hydroxy-3,5-dimethyl-3-(4-methylpent-3-en-1-yl)-11h-pyrano[3,2-a]carbazol-8-yl]-3,8-dimethyl-3-(4-methylpent-3-en-1-yl)-11h-pyrano[3,2-a]carbazol-9-ol)

PDB for NP0320259 (10-[9-hydroxy-3,5-dimethyl-3-(4-methylpent-3-en-1-yl)-11h-pyrano[3,2-a]carbazol-8-yl]-3,8-dimethyl-3-(4-methylpent-3-en-1-yl)-11h-pyrano[3,2-a]carbazol-9-ol)

3D PDB for NP0320259 (10-[9-hydroxy-3,5-dimethyl-3-(4-methylpent-3-en-1-yl)-11h-pyrano[3,2-a]carbazol-8-yl]-3,8-dimethyl-3-(4-methylpent-3-en-1-yl)-11h-pyrano[3,2-a]carbazol-9-ol)

SMILES for NP0320259 (10-[9-hydroxy-3,5-dimethyl-3-(4-methylpent-3-en-1-yl)-11h-pyrano[3,2-a]carbazol-8-yl]-3,8-dimethyl-3-(4-methylpent-3-en-1-yl)-11h-pyrano[3,2-a]carbazol-9-ol)

INCHI for NP0320259 (10-[9-hydroxy-3,5-dimethyl-3-(4-methylpent-3-en-1-yl)-11h-pyrano[3,2-a]carbazol-8-yl]-3,8-dimethyl-3-(4-methylpent-3-en-1-yl)-11h-pyrano[3,2-a]carbazol-9-ol)

Structure for NP0320259 (10-[9-hydroxy-3,5-dimethyl-3-(4-methylpent-3-en-1-yl)-11h-pyrano[3,2-a]carbazol-8-yl]-3,8-dimethyl-3-(4-methylpent-3-en-1-yl)-11h-pyrano[3,2-a]carbazol-9-ol)

3D Structure for NP0320259 (10-[9-hydroxy-3,5-dimethyl-3-(4-methylpent-3-en-1-yl)-11h-pyrano[3,2-a]carbazol-8-yl]-3,8-dimethyl-3-(4-methylpent-3-en-1-yl)-11h-pyrano[3,2-a]carbazol-9-ol)