NP-MRD: Showing NP-Card for (4ar,12br)-4,4,12b-trimethyl-1,2,3,4a,5,6-hexahydrotetraphene-8,11-dione (NP0233282)

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Record Information

Version

2.0

Created at

2022-09-06 14:49:27 UTC

Updated at

2022-09-06 14:49:27 UTC

NP-MRD ID

NP0233282

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4ar,12br)-4,4,12b-trimethyl-1,2,3,4a,5,6-hexahydrotetraphene-8,11-dione

Description

CYCLOZONARONE belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. (4ar,12br)-4,4,12b-trimethyl-1,2,3,4a,5,6-hexahydrotetraphene-8,11-dione is found in Dictyopteris undulata. (4ar,12br)-4,4,12b-trimethyl-1,2,3,4a,5,6-hexahydrotetraphene-8,11-dione was first documented in 2011 (PMID: 22014756). Based on a literature review a small amount of articles have been published on CYCLOZONARONE (PMID: 35357593) (PMID: 23669634).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
   -3.4728   -0.7356    1.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7215    0.0536    0.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1517    1.5047    0.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2635   -0.4152   -0.6094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5614    0.1761   -1.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1379    0.5606   -1.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5579   -0.3370   -0.4876 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7165   -1.7779   -0.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839   -0.1084   -0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6633    0.6562   -1.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0130    0.8698   -0.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442    0.2694    0.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7631   -0.4990    1.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4121   -0.7053    0.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5788   -1.5382    1.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8415   -1.1035    1.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2499   -0.0886    0.8589 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9657    0.4929    0.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4544   -0.0525    1.5630 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7525    1.3127   -0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2501    1.8900   -1.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8330    1.6847   -1.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3156    2.2195   -2.7521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5055   -1.8047    1.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1139   -0.4858    2.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5317   -0.3472    1.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2524    2.1001    1.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9547    1.6294    1.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5378    1.9294   -0.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3320   -0.0491   -0.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3545   -1.5265   -0.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6415   -0.5483   -2.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0973    1.0955   -2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1009    1.6191   -1.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5723    0.3731   -2.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1853   -2.4135   -0.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2813   -2.2601   -1.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2974   -1.8925   -1.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2480    1.1377   -1.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2221   -0.9530    2.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6620   -2.6308    1.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0270   -1.4621    2.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4937   -2.0239    1.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0832   -0.6640    2.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8307    0.9022    1.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8085    1.4475   -0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8810    2.4982   -2.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7 17  1  0
 17 16  1  0
 16 15  1  0
 15 14  1  0
 14 13  2  0
 13 12  1  0
 12 11  2  0
 11 10  1  0
 10  9  2  0
 11 22  1  0
 22 23  2  0
 22 21  1  0
 21 20  2  0
 20 18  1  0
 18 19  2  0
 17  2  1  0
  9 14  1  0
  9  7  1  0
 18 12  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  8 36  1  0
  8 37  1  0
  8 38  1  0
 17 45  1  1
 16 43  1  0
 16 44  1  0
 15 41  1  0
 15 42  1  0
 13 40  1  0
 10 39  1  0
 21 47  1  0
 20 46  1  0
M  END


  Mrv1652309062216492D          

 23 26  0  0  1  0            999 V2000
   -1.3547   -2.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401   -2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5530   -1.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8101   -3.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2700   -4.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401   -3.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8101   -3.1441    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3502   -3.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6203   -2.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604   -3.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705   -3.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405   -2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004   -2.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8903   -2.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502   -1.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401   -1.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700   -2.5204    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0507   -2.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207   -1.7409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5908   -3.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207   -3.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5106   -4.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405   -4.8591    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  1  0  0  0
  2 17  1  0  0  0  0
  7 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0233282

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CCC[C@]2(C)[C@@H]1CCC1=CC3=C(C=C21)C(=O)C=CC3=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H24O2/c1-20(2)9-4-10-21(3)16-12-15-14(17(22)6-7-18(15)23)11-13(16)5-8-19(20)21/h6-7,11-12,19H,4-5,8-10H2,1-3H3/t19-,21+/m1/s1

> <INCHI_KEY>
BEQLAZCYIMTZCU-CTNGQTDRSA-N

> <FORMULA>
C21H24O2

> <MOLECULAR_WEIGHT>
308.421

> <EXACT_MASS>
308.177630013

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
35.610362583050616

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4aR,12bR)-4,4,12b-trimethyl-1,2,3,4,4a,5,6,8,11,12b-decahydrotetraphene-8,11-dione

> <JCHEM_LOGP>
4.833135113000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.50626712419772

> <JCHEM_PKA_STRONGEST_BASIC>
-7.1052378667873874

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
93.66119999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(4aR,12bR)-4,4,12b-trimethyl-1,2,3,4a,5,6-hexahydrotetraphene-8,11-dione

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.529  -4.752   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.008  -4.996   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.032  -3.456   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.512  -6.451   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.504  -7.615   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.008  -7.324   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.512  -5.869   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.520  -7.033   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.024  -5.578   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.033  -6.742   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.545  -6.451   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.049  -4.996   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.041  -3.832   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.529  -4.123   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.520  -2.959   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.008  -3.250   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.504  -4.705   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.561  -4.705   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.065  -3.250   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.569  -5.869   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.065  -7.324   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.553  -7.615   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.049  -9.070   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   17                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   17                                             
CONECT    8    7                                                            
CONECT    9    7   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   22                                                  
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16    2    7                                                  
CONECT   18   12   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   11   23                                                  
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   52    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₄O₂

Average Mass

308.4210 Da

Monoisotopic Mass

308.17763 Da

IUPAC Name

(4aR,12bR)-4,4,12b-trimethyl-1,2,3,4,4a,5,6,8,11,12b-decahydrotetraphene-8,11-dione

Traditional Name

(4aR,12bR)-4,4,12b-trimethyl-1,2,3,4a,5,6-hexahydrotetraphene-8,11-dione

CAS Registry Number

Not Available

SMILES

CC1(C)CCC[C@]2(C)[C@@H]1CCC1=CC3=C(C=C21)C(=O)C=CC3=O

InChI Identifier

InChI=1S/C21H24O2/c1-20(2)9-4-10-21(3)16-12-15-14(17(22)6-7-18(15)23)11-13(16)5-8-19(20)21/h6-7,11-12,19H,4-5,8-10H2,1-3H3/t19-,21+/m1/s1

InChI Key

BEQLAZCYIMTZCU-CTNGQTDRSA-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
Dictyopteris undulata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Abietane diterpenoid
Diterpenoid
Anthraquinone
1,4-anthraquinone
Phenanthrene
Tetralin
Naphthalene
Quinone
Aryl ketone
Benzenoid
Ketone
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	4.83	ChemAxon
pKa (Strongest Acidic)	12.51	ChemAxon
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	93.66 m³·mol⁻¹	ChemAxon
Polarizability	35.61 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	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

9556199

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11381285

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Winder PL, Baker HL, Linley P, Guzman EA, Pomponi SA, Diaz MC, Reed JK, Wright AE: Neopetrosiquinones A and B, sesquiterpene benzoquinones isolated from the deep-water sponge Neopetrosia cf. proxima. Bioorg Med Chem. 2011 Nov 15;19(22):6599-603. doi: 10.1016/j.bmc.2011.09.026. Epub 2011 Sep 21. [PubMed:22014756 ]
Rammohan A, Khasanov AF, Kopchuk DS, Gunasekar D, Zyryanov GV, Chupakhin ON: Assessment on facile Diels-Alder approach of alpha-pyrone and terpenoquinone for the expedient synthesis of various natural scaffolds. Nat Prod Bioprospect. 2022 Mar 31;12(1):12. doi: 10.1007/s13659-022-00333-4. [PubMed:35357593 ]
Sobarzo NQ, Venegas IM, Sanchez CS, Catalan LE, Rojas CC, Valdivia VU, Garcia JV, Fritis MC: Synthesis of a new ent-cyclozonarone angular analog, and comparison of its cytotoxicity and apoptotic effects with ent-cyclozonarone. Molecules. 2013 May 13;18(5):5517-30. doi: 10.3390/molecules18055517. [PubMed:23669634 ]
LOTUS database [Link]

Showing NP-Card for (4ar,12br)-4,4,12b-trimethyl-1,2,3,4a,5,6-hexahydrotetraphene-8,11-dione (NP0233282)

MOL for NP0233282 ((4ar,12br)-4,4,12b-trimethyl-1,2,3,4a,5,6-hexahydrotetraphene-8,11-dione)

3D MOL for NP0233282 ((4ar,12br)-4,4,12b-trimethyl-1,2,3,4a,5,6-hexahydrotetraphene-8,11-dione)

3D SDF for NP0233282 ((4ar,12br)-4,4,12b-trimethyl-1,2,3,4a,5,6-hexahydrotetraphene-8,11-dione)

3D-SDF for NP0233282 ((4ar,12br)-4,4,12b-trimethyl-1,2,3,4a,5,6-hexahydrotetraphene-8,11-dione)

PDB for NP0233282 ((4ar,12br)-4,4,12b-trimethyl-1,2,3,4a,5,6-hexahydrotetraphene-8,11-dione)

3D PDB for NP0233282 ((4ar,12br)-4,4,12b-trimethyl-1,2,3,4a,5,6-hexahydrotetraphene-8,11-dione)

SMILES for NP0233282 ((4ar,12br)-4,4,12b-trimethyl-1,2,3,4a,5,6-hexahydrotetraphene-8,11-dione)

INCHI for NP0233282 ((4ar,12br)-4,4,12b-trimethyl-1,2,3,4a,5,6-hexahydrotetraphene-8,11-dione)

Structure for NP0233282 ((4ar,12br)-4,4,12b-trimethyl-1,2,3,4a,5,6-hexahydrotetraphene-8,11-dione)

3D Structure for NP0233282 ((4ar,12br)-4,4,12b-trimethyl-1,2,3,4a,5,6-hexahydrotetraphene-8,11-dione)