NP-MRD: Showing NP-Card for (3as,6s,7as)-3a-(6-{[(1r,12s,14s)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.0¹,¹².0⁶,¹⁷]heptadeca-6,8,10(17)-trien-4-yl]methyl}-2h-1,3-benzodioxol-5-yl)-6-methoxy-1-methyl-2,6,7,7a-tetrahydroindol-3-one (NP0298990)

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Record Information

Version

2.0

Created at

2022-09-10 10:34:19 UTC

Updated at

2022-09-10 10:34:20 UTC

NP-MRD ID

NP0298990

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3as,6s,7as)-3a-(6-{[(1r,12s,14s)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.0¹,¹².0⁶,¹⁷]heptadeca-6,8,10(17)-trien-4-yl]methyl}-2h-1,3-benzodioxol-5-yl)-6-methoxy-1-methyl-2,6,7,7a-tetrahydroindol-3-one

Description

(3AS,6S,7aS)-3a-(6-{[(1R,12S,14S)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.0¹,¹².0⁶,¹⁷]Heptadeca-6(17),7,9-trien-4-yl]methyl}-2H-1,3-benzodioxol-5-yl)-6-methoxy-1-methyl-2,3,3a,6,7,7a-hexahydro-1H-indol-3-one belongs to the class of organic compounds known as galanthamine-type amaryllidaceae alkaloids. These are amaryllidaceae alkaloids with a structure characterized a tetracyclic skeleton with two ortho aromatic protons in ring A. (3as,6s,7as)-3a-(6-{[(1r,12s,14s)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.0¹,¹².0⁶,¹⁷]heptadeca-6,8,10(17)-trien-4-yl]methyl}-2h-1,3-benzodioxol-5-yl)-6-methoxy-1-methyl-2,6,7,7a-tetrahydroindol-3-one is found in Cissus tiliacea. Based on a literature review very few articles have been published on (3aS,6S,7aS)-3a-(6-{[(1R,12S,14S)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.0¹,¹².0⁶,¹⁷]Heptadeca-6(17),7,9-trien-4-yl]methyl}-2H-1,3-benzodioxol-5-yl)-6-methoxy-1-methyl-2,3,3a,6,7,7a-hexahydro-1H-indol-3-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102212342D          

 43 50  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309102212342D          

 43 50  0  0  1  0            999 V2000
    5.3571   -0.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2374    1.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4907    0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8222    0.0655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1558    0.5519    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3484    0.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7978    0.9964    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0096    0.8267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0544    1.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8618    1.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4124    1.3359    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4157    2.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2186    3.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0045    3.3335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1536    4.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5254    4.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7481    4.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1200    4.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2690    5.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0463    6.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6744    5.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4517    5.7678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3883    4.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0689    4.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8130    4.8354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4936    4.3692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4302    3.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8764    5.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1958    6.1241    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0868    6.9419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6843    7.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2754    7.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8829    6.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0714    6.5144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5434    6.1419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0542    5.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3022    4.8290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    2.7846    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
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  7  1  1  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 27 26  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 27 34  1  0  0  0  0
 34 35  1  1  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 27 38  1  0  0  0  0
 38 39  2  0  0  0  0
 24 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 23 42  1  0  0  0  0
 19 43  1  0  0  0  0
  6 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0298990

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1C[C@@H]2N(C)CC(=O)[C@@]2(C=C1)C1=CC2=C(OCO2)C=C1CN1CC[C@@]23CC[C@H](O)C[C@@H]2OC2=C3C(C1)=CC=C2OC

> <INCHI_IDENTIFIER>
InChI=1S/C34H40N2O7/c1-35-18-29(38)34(9-7-23(39-2)14-28(34)35)24-15-27-26(41-19-42-27)12-21(24)17-36-11-10-33-8-6-22(37)13-30(33)43-32-25(40-3)5-4-20(16-36)31(32)33/h4-5,7,9,12,15,22-23,28,30,37H,6,8,10-11,13-14,16-19H2,1-3H3/t22-,23+,28-,30-,33-,34-/m0/s1

> <INCHI_KEY>
GCZMAMNLUPNIJZ-HZVBIUAKSA-N

> <FORMULA>
C34H40N2O7

> <MOLECULAR_WEIGHT>
588.701

> <EXACT_MASS>
588.283551636

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
64.04996423377216

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3aS,6S,7aS)-3a-(6-{[(1R,12S,14S)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.0^{1,12}.0^{6,17}]heptadeca-6,8,10(17)-trien-4-yl]methyl}-2H-1,3-benzodioxol-5-yl)-6-methoxy-1-methyl-2,3,3a,6,7,7a-hexahydro-1H-indol-3-one

> <JCHEM_LOGP>
2.8099823340000007

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.063731425434945

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.172849694051937

> <JCHEM_PKA_STRONGEST_BASIC>
7.686499395858587

> <JCHEM_POLAR_SURFACE_AREA>
89.93

> <JCHEM_REFRACTIVITY>
161.67969999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3aS,6S,7aS)-3a-(6-{[(1R,12S,14S)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.0^{1,12}.0^{6,17}]heptadeca-6,8,10(17)-trien-4-yl]methyl}-2H-1,3-benzodioxol-5-yl)-6-methoxy-1-methyl-2,6,7,7a-tetrahydroindol-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      10.000  -1.088   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.494  -0.764   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.022   0.701   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.055   1.843   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.582   3.309   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.006   3.692   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.043   2.490   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.516   1.025   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.268   0.122   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.024   1.030   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.517   0.713   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.489   1.860   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.018   1.543   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.968   3.324   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.475   3.640   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.503   2.494   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.509   4.154   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.141   5.685   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       5.608   6.223   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       5.887   7.737   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.714   8.736   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.263   8.219   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.091   9.217   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.369  10.732   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.820  11.248   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.992  10.250   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.443  10.767   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.325   9.231   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.595   8.361   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.984   9.026   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      10.255   8.156   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      10.136   6.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.103  10.561   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.832  11.432   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0       7.629  12.958   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       8.744  14.020   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.114  13.236   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.381  11.882   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       3.867  12.160   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       1.014  11.465   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -0.101  10.403   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.564   9.014   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       6.789   5.198   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                                                       
CONECT    6    5    7   43                                                  
CONECT    7    6    8   16                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15    7   10   17                                             
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   43                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   42                                                  
CONECT   24   23   25   40                                                  
CONECT   25   24   26                                                       
CONECT   26   25   21   27                                                  
CONECT   27   26   28   34   38                                             
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   34                                                       
CONECT   34   33   27   35                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   27   39                                                  
CONECT   39   38                                                            
CONECT   40   24   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   23                                                       
CONECT   43   19    6                                                       
MASTER        0    0    0    0    0    0    0    0   43    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₄₀N₂O₇

Average Mass

588.7010 Da

Monoisotopic Mass

588.28355 Da

IUPAC Name

(3aS,6S,7aS)-3a-(6-{[(1R,12S,14S)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.0^{1,12}.0^{6,17}]heptadeca-6,8,10(17)-trien-4-yl]methyl}-2H-1,3-benzodioxol-5-yl)-6-methoxy-1-methyl-2,3,3a,6,7,7a-hexahydro-1H-indol-3-one

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@H]1C[C@@H]2N(C)CC(=O)[C@@]2(C=C1)C1=CC2=C(OCO2)C=C1CN1CC[C@@]23CC[C@H](O)C[C@@H]2OC2=C3C(C1)=CC=C2OC

InChI Identifier

InChI=1S/C34H40N2O7/c1-35-18-29(38)34(9-7-23(39-2)14-28(34)35)24-15-27-26(41-19-42-27)12-21(24)17-36-11-10-33-8-6-22(37)13-30(33)43-32-25(40-3)5-4-20(16-36)31(32)33/h4-5,7,9,12,15,22-23,28,30,37H,6,8,10-11,13-14,16-19H2,1-3H3/t22-,23+,28-,30-,33-,34-/m0/s1

InChI Key

GCZMAMNLUPNIJZ-HZVBIUAKSA-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
Cissus tiliacea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as galanthamine-type amaryllidaceae alkaloids. These are amaryllidaceae alkaloids with a structure characterized a tetracyclic skeleton with two ortho aromatic protons in ring A.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Amaryllidaceae alkaloids

Sub Class

Galanthamine-type amaryllidaceae alkaloids

Direct Parent

Galanthamine-type amaryllidaceae alkaloids

Alternative Parents

Substituents

Galanthamine-type amaryllidaceae alkaloid
Benzazepine
Coumaran
Benzodioxole
Indole or derivatives
Anisole
Alkyl aryl ether
Azepine
Aralkylamine
Pyrrolidone
3-pyrrolidone
N-alkylpyrrolidine
Benzenoid
Pyrrolidine
Cyclic alcohol
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Ketone
Azacycle
Acetal
Organoheterocyclic compound
Oxacycle
Ether
Dialkyl ether
Alcohol
Organonitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.81	ChemAxon
pKa (Strongest Acidic)	15.17	ChemAxon
pKa (Strongest Basic)	7.69	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.93 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	161.68 m³·mol⁻¹	ChemAxon
Polarizability	64.05 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

162879277

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3as,6s,7as)-3a-(6-{[(1r,12s,14s)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.0¹,¹².0⁶,¹⁷]heptadeca-6,8,10(17)-trien-4-yl]methyl}-2h-1,3-benzodioxol-5-yl)-6-methoxy-1-methyl-2,6,7,7a-tetrahydroindol-3-one (NP0298990)

MOL for NP0298990 ((3as,6s,7as)-3a-(6-{[(1r,12s,14s)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.0¹,¹².0⁶,¹⁷]heptadeca-6,8,10(17)-trien-4-yl]methyl}-2h-1,3-benzodioxol-5-yl)-6-methoxy-1-methyl-2,6,7,7a-tetrahydroindol-3-one)

3D MOL for NP0298990 ((3as,6s,7as)-3a-(6-{[(1r,12s,14s)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.0¹,¹².0⁶,¹⁷]heptadeca-6,8,10(17)-trien-4-yl]methyl}-2h-1,3-benzodioxol-5-yl)-6-methoxy-1-methyl-2,6,7,7a-tetrahydroindol-3-one)

3D SDF for NP0298990 ((3as,6s,7as)-3a-(6-{[(1r,12s,14s)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.0¹,¹².0⁶,¹⁷]heptadeca-6,8,10(17)-trien-4-yl]methyl}-2h-1,3-benzodioxol-5-yl)-6-methoxy-1-methyl-2,6,7,7a-tetrahydroindol-3-one)

3D-SDF for NP0298990 ((3as,6s,7as)-3a-(6-{[(1r,12s,14s)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.0¹,¹².0⁶,¹⁷]heptadeca-6,8,10(17)-trien-4-yl]methyl}-2h-1,3-benzodioxol-5-yl)-6-methoxy-1-methyl-2,6,7,7a-tetrahydroindol-3-one)

PDB for NP0298990 ((3as,6s,7as)-3a-(6-{[(1r,12s,14s)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.0¹,¹².0⁶,¹⁷]heptadeca-6,8,10(17)-trien-4-yl]methyl}-2h-1,3-benzodioxol-5-yl)-6-methoxy-1-methyl-2,6,7,7a-tetrahydroindol-3-one)

3D PDB for NP0298990 ((3as,6s,7as)-3a-(6-{[(1r,12s,14s)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.0¹,¹².0⁶,¹⁷]heptadeca-6,8,10(17)-trien-4-yl]methyl}-2h-1,3-benzodioxol-5-yl)-6-methoxy-1-methyl-2,6,7,7a-tetrahydroindol-3-one)

SMILES for NP0298990 ((3as,6s,7as)-3a-(6-{[(1r,12s,14s)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.0¹,¹².0⁶,¹⁷]heptadeca-6,8,10(17)-trien-4-yl]methyl}-2h-1,3-benzodioxol-5-yl)-6-methoxy-1-methyl-2,6,7,7a-tetrahydroindol-3-one)

INCHI for NP0298990 ((3as,6s,7as)-3a-(6-{[(1r,12s,14s)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.0¹,¹².0⁶,¹⁷]heptadeca-6,8,10(17)-trien-4-yl]methyl}-2h-1,3-benzodioxol-5-yl)-6-methoxy-1-methyl-2,6,7,7a-tetrahydroindol-3-one)

Structure for NP0298990 ((3as,6s,7as)-3a-(6-{[(1r,12s,14s)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.0¹,¹².0⁶,¹⁷]heptadeca-6,8,10(17)-trien-4-yl]methyl}-2h-1,3-benzodioxol-5-yl)-6-methoxy-1-methyl-2,6,7,7a-tetrahydroindol-3-one)

3D Structure for NP0298990 ((3as,6s,7as)-3a-(6-{[(1r,12s,14s)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.0¹,¹².0⁶,¹⁷]heptadeca-6,8,10(17)-trien-4-yl]methyl}-2h-1,3-benzodioxol-5-yl)-6-methoxy-1-methyl-2,6,7,7a-tetrahydroindol-3-one)