NP-MRD: Showing NP-Card for (9r,13r)-3,4,5-trimethoxy-11,18,20-trioxapentacyclo[13.7.0.0²,⁷.0⁹,¹³.0¹⁷,²¹]docosa-1(22),2(7),3,5,15,17(21)-hexaene-10,14-dione (NP0219853)

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Record Information

Version

2.0

Created at

2022-09-05 20:59:09 UTC

Updated at

2022-09-05 20:59:09 UTC

NP-MRD ID

NP0219853

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(9r,13r)-3,4,5-trimethoxy-11,18,20-trioxapentacyclo[13.7.0.0²,⁷.0⁹,¹³.0¹⁷,²¹]docosa-1(22),2(7),3,5,15,17(21)-hexaene-10,14-dione

Description

(-)-Steganone, also known as steganone, belongs to the class of organic compounds known as lignan lactones. These are lignans that contain a lactone moiety. They include 1-aryltetralin lactones, dibenzylbutyrolactone lignans, and podophyllotoxins, among others. (9r,13r)-3,4,5-trimethoxy-11,18,20-trioxapentacyclo[13.7.0.0²,⁷.0⁹,¹³.0¹⁷,²¹]docosa-1(22),2(7),3,5,15,17(21)-hexaene-10,14-dione is found in Steganotaenia araliacea. (9r,13r)-3,4,5-trimethoxy-11,18,20-trioxapentacyclo[13.7.0.0²,⁷.0⁹,¹³.0¹⁷,²¹]docosa-1(22),2(7),3,5,15,17(21)-hexaene-10,14-dione was first documented in 2006 (PMID: 16435866). Based on a literature review very few articles have been published on (-)-Steganone (PMID: 29388296).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309052222592D          

 30 34  0  0  1  0            999 V2000
    4.5205    5.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9361    4.4378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1483    3.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5639    3.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7761    2.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5726    2.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1570    2.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9535    2.4135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5379    2.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9448    3.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5292    4.0080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3170    4.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9839    1.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7811    1.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3635    0.9586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1486    0.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3514   -0.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    0.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0538    0.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1601   -0.6951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2573    0.3379    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7042   -0.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9511    0.0626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388    0.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4266    1.4361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8460    1.0531    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0609    1.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8397   -0.2884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4818    0.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1874    1.0004    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  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  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  2  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
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 26 24  1  6  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
  5 27  1  0  0  0  0
 16 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 15 30  1  0  0  0  0
M  END


  Mrv1652309052222592D          

 30 34  0  0  1  0            999 V2000
    4.5205    5.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9361    4.4378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1483    3.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5639    3.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7761    2.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5726    2.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1570    2.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9535    2.4135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5379    2.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9448    3.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5292    4.0080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3170    4.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9839    1.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7811    1.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3635    0.9586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1486    0.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3514   -0.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    0.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0538    0.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1601   -0.6951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2573    0.3379    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7042   -0.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9511    0.0626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388    0.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4266    1.4361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8460    1.0531    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0609    1.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8397   -0.2884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4818    0.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1874    1.0004    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  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  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  2  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
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 26 24  1  6  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
  5 27  1  0  0  0  0
 16 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 15 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0219853

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C(C(OC)=C1OC)C1=CC3=C(OCO3)C=C1C(=O)[C@H]1COC(=O)[C@@H]1C2

> <INCHI_IDENTIFIER>
InChI=1S/C22H20O8/c1-25-17-5-10-4-13-14(8-28-22(13)24)19(23)12-7-16-15(29-9-30-16)6-11(12)18(10)21(27-3)20(17)26-2/h5-7,13-14H,4,8-9H2,1-3H3/t13-,14+/m1/s1

> <INCHI_KEY>
KHXMONVQVIGKEN-KGLIPLIRSA-N

> <FORMULA>
C22H20O8

> <MOLECULAR_WEIGHT>
412.394

> <EXACT_MASS>
412.115817604

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
41.23151885395624

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9R,13R)-3,4,5-trimethoxy-11,18,20-trioxapentacyclo[13.7.0.0^{2,7}.0^{9,13}.0^{17,21}]docosa-1(22),2(7),3,5,15,17(21)-hexaene-10,14-dione

> <JCHEM_LOGP>
2.228000460666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.923723861089364

> <JCHEM_PKA_STRONGEST_BASIC>
-4.277402623675531

> <JCHEM_POLAR_SURFACE_AREA>
89.52000000000001

> <JCHEM_REFRACTIVITY>
103.71629999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(9R,13R)-3,4,5-trimethoxy-11,18,20-trioxapentacyclo[13.7.0.0^{2,7}.0^{9,13}.0^{17,21}]docosa-1(22),2(7),3,5,15,17(21)-hexaene-10,14-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       8.438   9.371   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.347   8.284   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       7.743   6.796   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.653   5.709   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.049   4.220   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.536   3.819   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.626   4.906   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      11.113   4.505   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      12.204   5.592   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.230   6.395   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      10.321   7.482   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       9.925   8.970   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.303   2.484   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.791   2.880   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.879   1.789   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.477   0.303   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.989  -0.093   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.902   0.997   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.567   0.230   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.766  -1.297   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.080   0.631   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.048  -0.512   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.642   0.117   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.806   1.648   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.663   2.681   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.313   1.966   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.714   3.453   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      12.768  -0.538   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      13.966   0.429   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      13.417   1.867   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   27                                                  
CONECT    6    5    7   13                                                  
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7    3   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13    6   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   30                                                  
CONECT   16   15   17   28                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13   19                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   21   27                                                  
CONECT   27   26    5                                                       
CONECT   28   16   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   15                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   68    0
END

View in JSmol

Synonyms

Value	Source
Steganone	MeSH

Chemical Formula

C₂₂H₂₀O₈

Average Mass

412.3940 Da

Monoisotopic Mass

412.11582 Da

IUPAC Name

(9R,13R)-3,4,5-trimethoxy-11,18,20-trioxapentacyclo[13.7.0.0^{2,7}.0^{9,13}.0^{17,21}]docosa-1(22),2(7),3,5,15,17(21)-hexaene-10,14-dione

Traditional Name

(9R,13R)-3,4,5-trimethoxy-11,18,20-trioxapentacyclo[13.7.0.0^{2,7}.0^{9,13}.0^{17,21}]docosa-1(22),2(7),3,5,15,17(21)-hexaene-10,14-dione

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C(OC)=C1OC)C1=CC3=C(OCO3)C=C1C(=O)[C@H]1COC(=O)[C@@H]1C2

InChI Identifier

InChI=1S/C22H20O8/c1-25-17-5-10-4-13-14(8-28-22(13)24)19(23)12-7-16-15(29-9-30-16)6-11(12)18(10)21(27-3)20(17)26-2/h5-7,13-14H,4,8-9H2,1-3H3/t13-,14+/m1/s1

InChI Key

KHXMONVQVIGKEN-KGLIPLIRSA-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
Steganotaenia araliacea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lignan lactones. These are lignans that contain a lactone moiety. They include 1-aryltetralin lactones, dibenzylbutyrolactone lignans, and podophyllotoxins, among others.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Lignan lactones

Sub Class

Not Available

Direct Parent

Lignan lactones

Alternative Parents

Substituents

Dibenzocyclooctane lignan
Lignan lactone
Benzodioxole
Anisole
Aryl alkyl ketone
Aryl ketone
Alkyl aryl ether
Gamma butyrolactone
Benzenoid
Oxolane
Carboxylic acid ester
Ketone
Lactone
Organoheterocyclic compound
Ether
Oxacycle
Acetal
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Aldehyde
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
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	2.23	ChemAxon
pKa (Strongest Acidic)	11.92	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	89.52 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	103.72 m³·mol⁻¹	ChemAxon
Polarizability	41.23 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

9157719

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10982518

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Liao G, Yao QJ, Zhang ZZ, Wu YJ, Huang DY, Shi BF: Scalable, Stereocontrolled Formal Syntheses of (+)-Isoschizandrin and (+)-Steganone: Development and Applications of Palladium(II)-Catalyzed Atroposelective C-H Alkynylation. Angew Chem Int Ed Engl. 2018 Mar 26;57(14):3661-3665. doi: 10.1002/anie.201713106. Epub 2018 Feb 28. [PubMed:29388296 ]
Beryozkina T, Appukkuttan P, Mont N, Van der Eycken E: Microwave-enhanced synthesis of new (-)-steganacin and (-)-steganone aza analogues. Org Lett. 2006 Feb 2;8(3):487-90. doi: 10.1021/ol052766f. [PubMed:16435866 ]
LOTUS database [Link]

Showing NP-Card for (9r,13r)-3,4,5-trimethoxy-11,18,20-trioxapentacyclo[13.7.0.0²,⁷.0⁹,¹³.0¹⁷,²¹]docosa-1(22),2(7),3,5,15,17(21)-hexaene-10,14-dione (NP0219853)

MOL for NP0219853 ((9r,13r)-3,4,5-trimethoxy-11,18,20-trioxapentacyclo[13.7.0.0²,⁷.0⁹,¹³.0¹⁷,²¹]docosa-1(22),2(7),3,5,15,17(21)-hexaene-10,14-dione)

3D MOL for NP0219853 ((9r,13r)-3,4,5-trimethoxy-11,18,20-trioxapentacyclo[13.7.0.0²,⁷.0⁹,¹³.0¹⁷,²¹]docosa-1(22),2(7),3,5,15,17(21)-hexaene-10,14-dione)

3D SDF for NP0219853 ((9r,13r)-3,4,5-trimethoxy-11,18,20-trioxapentacyclo[13.7.0.0²,⁷.0⁹,¹³.0¹⁷,²¹]docosa-1(22),2(7),3,5,15,17(21)-hexaene-10,14-dione)

3D-SDF for NP0219853 ((9r,13r)-3,4,5-trimethoxy-11,18,20-trioxapentacyclo[13.7.0.0²,⁷.0⁹,¹³.0¹⁷,²¹]docosa-1(22),2(7),3,5,15,17(21)-hexaene-10,14-dione)

PDB for NP0219853 ((9r,13r)-3,4,5-trimethoxy-11,18,20-trioxapentacyclo[13.7.0.0²,⁷.0⁹,¹³.0¹⁷,²¹]docosa-1(22),2(7),3,5,15,17(21)-hexaene-10,14-dione)

3D PDB for NP0219853 ((9r,13r)-3,4,5-trimethoxy-11,18,20-trioxapentacyclo[13.7.0.0²,⁷.0⁹,¹³.0¹⁷,²¹]docosa-1(22),2(7),3,5,15,17(21)-hexaene-10,14-dione)

SMILES for NP0219853 ((9r,13r)-3,4,5-trimethoxy-11,18,20-trioxapentacyclo[13.7.0.0²,⁷.0⁹,¹³.0¹⁷,²¹]docosa-1(22),2(7),3,5,15,17(21)-hexaene-10,14-dione)

INCHI for NP0219853 ((9r,13r)-3,4,5-trimethoxy-11,18,20-trioxapentacyclo[13.7.0.0²,⁷.0⁹,¹³.0¹⁷,²¹]docosa-1(22),2(7),3,5,15,17(21)-hexaene-10,14-dione)

Structure for NP0219853 ((9r,13r)-3,4,5-trimethoxy-11,18,20-trioxapentacyclo[13.7.0.0²,⁷.0⁹,¹³.0¹⁷,²¹]docosa-1(22),2(7),3,5,15,17(21)-hexaene-10,14-dione)

3D Structure for NP0219853 ((9r,13r)-3,4,5-trimethoxy-11,18,20-trioxapentacyclo[13.7.0.0²,⁷.0⁹,¹³.0¹⁷,²¹]docosa-1(22),2(7),3,5,15,17(21)-hexaene-10,14-dione)