NP-MRD: Showing NP-Card for cassane furanoditerpene (NP0038027)

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Record Information

Version

2.0

Created at

2021-06-20 20:49:13 UTC

Updated at

2021-06-30 00:10:35 UTC

NP-MRD ID

NP0038027

Secondary Accession Numbers

None

Natural Product Identification

Common Name

cassane furanoditerpene

Provided By

JEOL Database JEOL Logo

Description

Cassane furanoditerpene belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene. cassane furanoditerpene is found in Caesalpinia bonduc. cassane furanoditerpene was first documented in 2003 (PMID: 14516005). Based on a literature review a small amount of articles have been published on Cassane furanoditerpene (PMID: 24239746) (PMID: 29427627) (PMID: 19155029).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122493D          

 53 56  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306202122493D          

 53 56  0  0  0  0            999 V2000
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   -1.4890    1.5817    3.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9176    0.9839    4.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4323    2.9038    4.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3922    1.4470    4.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3167    4.0711    1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6395    3.2733    0.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7782    2.8356    1.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9500    2.9668    1.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2608    1.9826    2.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5434    3.5890    2.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0064    0.1350    2.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 17  8  1  0  0  0  0
 22 24  1  0  0  0  0
 10 14  1  0  0  0  0
 25  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  2  0  0  0  0
 22 25  1  0  0  0  0
 14 13  1  0  0  0  0
 13 12  2  0  0  0  0
 12 11  1  0  0  0  0
 11 10  1  0  0  0  0
 17 19  1  0  0  0  0
 17 18  1  6  0  0  0
 17 25  1  0  0  0  0
 25 53  1  1  0  0  0
  8  9  1  0  0  0  0
 15 16  1  0  0  0  0
  7 15  1  0  0  0  0
  5  4  1  0  0  0  0
 10  9  2  0  0  0  0
  4  2  1  0  0  0  0
 20 21  1  0  0  0  0
  2  3  2  0  0  0  0
 20 19  1  0  0  0  0
  2  1  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
  5 29  1  1  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  9 32  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 13 34  1  0  0  0  0
 12 33  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0038027

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C2=C(C3=C(C([H])=C2O1)[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])[C@]([H])(OC(=O)C([H])([H])[H])C3([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H28O3/c1-13-15-7-10-24-18(15)12-17-16(13)11-19(25-14(2)23)20-21(3,4)8-6-9-22(17,20)5/h7,10,12,19-20H,6,8-9,11H2,1-5H3/t19-,20+,22-/m1/s1

> <INCHI_KEY>
WITNZPLCRJEDQU-RZUBCFFCSA-N

> <FORMULA>
C22H28O3

> <MOLECULAR_WEIGHT>
340.463

> <EXACT_MASS>
340.203844762

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
39.322057871965356

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,7S,8R)-2,6,6,11-tetramethyl-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1(10),11,13,16-tetraen-8-yl acetate

> <ALOGPS_LOGP>
6.10

> <JCHEM_LOGP>
5.116968381666666

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8785772732200705

> <JCHEM_POLAR_SURFACE_AREA>
39.44

> <JCHEM_REFRACTIVITY>
98.16230000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,7S,8R)-2,6,6,11-tetramethyl-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1(10),11,13,16-tetraen-8-yl acetate

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 53 56  0  0  0  0  0  0  0  0999 V2000
    0.1280    2.0953   -2.9557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2658    1.6076   -2.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    1.6315   -2.4523 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7934    1.1391   -0.9259 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7690    0.6304    0.0012 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2086   -0.7872   -0.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787   -1.9455    0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3489   -1.7351    1.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3929   -2.8423    1.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0589   -4.1041    1.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6797   -5.2617    1.4508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0663   -6.2650    0.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9399   -5.7643   -0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9528   -4.3531    0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7082   -3.2667   -0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8190   -3.4821   -1.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0332   -0.3080    1.5880 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2816    0.0679    0.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4397   -0.3140    3.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6470    1.0790    3.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6151    1.9165    3.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1316    2.0631    2.1125 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2759    3.1001    1.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5535    2.6811    2.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202    0.6359    1.4415 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5164    2.4732   -3.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5591    1.2710   -3.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3905    2.9092   -2.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6558    1.2710   -0.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2486   -0.8617   -1.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2255   -0.9308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2168   -2.7486    2.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4526   -7.2575    0.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5843   -6.3450   -0.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7579   -3.0599   -0.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9962   -4.5460   -1.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5620   -3.0217   -2.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1320   -0.5760    1.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6208    1.0879    0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1327   -0.0731   -0.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3704   -0.8714    3.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3309   -0.8324    3.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4890    1.5817    3.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9176    0.9839    4.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4323    2.9038    4.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3922    1.4470    4.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3167    4.0711    1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6395    3.2733    0.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7782    2.8356    1.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9500    2.9668    1.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2608    1.9826    2.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5434    3.5890    2.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0064    0.1350    2.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  2  0
 21 22  1  0
 22 23  1  6
 17  8  1  0
 22 24  1  0
 10 14  1  0
 25  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  2  0
 22 25  1  0
 14 13  1  0
 13 12  2  0
 12 11  1  0
 11 10  1  0
 17 19  1  0
 17 18  1  6
 17 25  1  0
 25 53  1  1
  8  9  1  0
 15 16  1  0
  7 15  1  0
  5  4  1  0
 10  9  2  0
  4  2  1  0
 20 21  1  0
  2  3  2  0
 20 19  1  0
  2  1  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 19 41  1  0
 19 42  1  0
  5 29  1  1
  6 30  1  0
  6 31  1  0
  9 32  1  0
 23 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
 24 52  1  0
 13 34  1  0
 12 33  1  0
 18 38  1  0
 18 39  1  0
 18 40  1  0
 16 35  1  0
 16 36  1  0
 16 37  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       0.128   2.095  -2.956  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.266   1.608  -2.113  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.440   1.632  -2.452  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.793   1.139  -0.926  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.769   0.630   0.001  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.209  -0.787  -0.389  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.379  -1.946   0.146  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.349  -1.735   1.102  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.393  -2.842   1.567  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.059  -4.104   1.091  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.680  -5.262   1.451  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.066  -6.265   0.774  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.940  -5.764  -0.018  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.953  -4.353   0.180  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.708  -3.267  -0.318  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.819  -3.482  -1.316  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.033  -0.308   1.588  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.282   0.068   0.753  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.440  -0.314   3.093  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.647   1.079   3.677  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.615   1.917   3.564  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.132   2.063   2.112  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.276   3.100   1.362  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.554   2.681   2.216  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.220   0.636   1.442  0.00  0.00           C+0
HETATM   26  H   UNK     0       0.516   2.473  -3.906  0.00  0.00           H+0
HETATM   27  H   UNK     0      -0.559   1.271  -3.163  0.00  0.00           H+0
HETATM   28  H   UNK     0      -0.391   2.909  -2.443  0.00  0.00           H+0
HETATM   29  H   UNK     0       2.656   1.271  -0.054  0.00  0.00           H+0
HETATM   30  H   UNK     0       2.249  -0.862  -1.481  0.00  0.00           H+0
HETATM   31  H   UNK     0       3.225  -0.931   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.217  -2.749   2.263  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.453  -7.258   0.959  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.584  -6.345  -0.661  0.00  0.00           H+0
HETATM   35  H   UNK     0       3.758  -3.060  -0.945  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.996  -4.546  -1.500  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.562  -3.022  -2.275  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.132  -0.576   1.015  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.621   1.088   0.917  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.133  -0.073  -0.321  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.370  -0.871   3.251  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.331  -0.832   3.680  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.489   1.582   3.191  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.918   0.984   4.736  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.432   2.904   4.008  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.392   1.447   4.183  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.317   4.071   1.872  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.640   3.273   0.346  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.778   2.836   1.310  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.950   2.967   1.237  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.261   1.983   2.677  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.543   3.589   2.832  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.006   0.135   2.035  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2    4    3    1                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5   25    6    4   29                                             
CONECT    6    5    7   30   31                                             
CONECT    7    6    8   15                                                  
CONECT    8   17    7    9                                                  
CONECT    9    8   10   32                                                  
CONECT   10   14   11    9                                                  
CONECT   11   12   10                                                       
CONECT   12   13   11   33                                                  
CONECT   13   14   12   34                                                  
CONECT   14   15   10   13                                                  
CONECT   15   14   16    7                                                  
CONECT   16   15   35   36   37                                             
CONECT   17    8   19   18   25                                             
CONECT   18   17   38   39   40                                             
CONECT   19   17   20   41   42                                             
CONECT   20   21   19   43   44                                             
CONECT   21   22   20   45   46                                             
CONECT   22   21   23   24   25                                             
CONECT   23   22   47   48   49                                             
CONECT   24   22   50   51   52                                             
CONECT   25    5   22   17   53                                             
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    5                                                            
CONECT   30    6                                                            
CONECT   31    6                                                            
CONECT   32    9                                                            
CONECT   33   12                                                            
CONECT   34   13                                                            
CONECT   35   16                                                            
CONECT   36   16                                                            
CONECT   37   16                                                            
CONECT   38   18                                                            
CONECT   39   18                                                            
CONECT   40   18                                                            
CONECT   41   19                                                            
CONECT   42   19                                                            
CONECT   43   20                                                            
CONECT   44   20                                                            
CONECT   45   21                                                            
CONECT   46   21                                                            
CONECT   47   23                                                            
CONECT   48   23                                                            
CONECT   49   23                                                            
CONECT   50   24                                                            
CONECT   51   24                                                            
CONECT   52   24                                                            
CONECT   53   25                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  112    0
END

RDKit          3D

53 56  0  0  0  0  0  0  0  0999 V2000
    0.1280    2.0953   -2.9557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2658    1.6076   -2.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    1.6315   -2.4523 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7934    1.1391   -0.9259 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7690    0.6304    0.0012 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2086   -0.7872   -0.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787   -1.9455    0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3489   -1.7351    1.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3929   -2.8423    1.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0589   -4.1041    1.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6797   -5.2617    1.4508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0663   -6.2650    0.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9399   -5.7643   -0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9528   -4.3531    0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7082   -3.2667   -0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8190   -3.4821   -1.3160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0332   -0.3080    1.5880 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2816    0.0679    0.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4397   -0.3140    3.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6470    1.0790    3.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6151    1.9165    3.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1316    2.0631    2.1125 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2759    3.1001    1.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5535    2.6811    2.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202    0.6359    1.4415 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5164    2.4732   -3.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5591    1.2710   -3.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3905    2.9092   -2.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6558    1.2710   -0.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2486   -0.8617   -1.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2255   -0.9308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2168   -2.7486    2.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4526   -7.2575    0.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5843   -6.3450   -0.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7579   -3.0599   -0.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9962   -4.5460   -1.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5620   -3.0217   -2.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1320   -0.5760    1.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6208    1.0879    0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1327   -0.0731   -0.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3704   -0.8714    3.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3309   -0.8324    3.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4890    1.5817    3.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9176    0.9839    4.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4323    2.9038    4.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3922    1.4470    4.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3167    4.0711    1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6395    3.2733    0.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7782    2.8356    1.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9500    2.9668    1.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2608    1.9826    2.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5434    3.5890    2.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0064    0.1350    2.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  2  0
 21 22  1  0
 22 23  1  6
 17  8  1  0
 22 24  1  0
 10 14  1  0
 25  5  1  0
  5  6  1  0
  6  7  1  0
  8  7  2  0
 22 25  1  0
 14 13  1  0
 13 12  2  0
 12 11  1  0
 11 10  1  0
 17 19  1  0
 17 18  1  6
 17 25  1  0
 25 53  1  1
  8  9  1  0
 15 16  1  0
  7 15  1  0
  5  4  1  0
 10  9  2  0
  4  2  1  0
 20 21  1  0
  2  3  2  0
 20 19  1  0
  2  1  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 19 41  1  0
 19 42  1  0
  5 29  1  1
  6 30  1  0
  6 31  1  0
  9 32  1  0
 23 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
 24 52  1  0
 13 34  1  0
 12 33  1  0
 18 38  1  0
 18 39  1  0
 18 40  1  0
 16 35  1  0
 16 36  1  0
 16 37  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₂H₂₈O₃

Average Mass

340.4630 Da

Monoisotopic Mass

340.20384 Da

IUPAC Name

(2S,7S,8R)-2,6,6,11-tetramethyl-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1(10),11,13,16-tetraen-8-yl acetate

Traditional Name

(2S,7S,8R)-2,6,6,11-tetramethyl-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1(10),11,13,16-tetraen-8-yl acetate

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])C2=C(C3=C(C([H])=C2O1)[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])[C@]([H])(OC(=O)C([H])([H])[H])C3([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C22H28O3/c1-13-15-7-10-24-18(15)12-17-16(13)11-19(25-14(2)23)20-21(3,4)8-6-9-22(17,20)5/h7,10,12,19-20H,6,8-9,11H2,1-5H3/t19-,20+,22-/m1/s1

InChI Key

WITNZPLCRJEDQU-RZUBCFFCSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Guilandina bonduc	JEOL database	Yadav, P. P., et al, Phytochemistry 70, 256 (2009)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenanthrenes and derivatives

Sub Class

Not Available

Direct Parent

Phenanthrenes and derivatives

Alternative Parents

Substituents

Phenanthrene
Naphthofuran
Tetralin
Benzofuran
Furan
Heteroaromatic compound
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
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	6.1	ALOGPS
logP	5.12	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	39.44 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	98.16 m³·mol⁻¹	ChemAxon
Polarizability	39.32 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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

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

102286656

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wu J, Chen G, Xu X, Huo X, Wu S, Wu Z, Gao H: Seven new cassane furanoditerpenes from the seeds of Caesalpinia minax. Fitoterapia. 2014 Jan;92:168-76. doi: 10.1016/j.fitote.2013.11.002. Epub 2013 Nov 14. [PubMed:24239746 ]
Xiang G, Fan M, Ma Y, Wang M, Gao J, Chen J, Li X, Xue W, Wang Y, Gao H, Shen Y, Xu Q: Anti-inflammatory actions of Caesalpinin M2 in experimental colitis as a selective glucocoricoid receptor modulator. Biochem Pharmacol. 2018 Apr;150:150-159. doi: 10.1016/j.bcp.2018.02.003. Epub 2018 Feb 8. [PubMed:29427627 ]
Yadav PP, Maurya R, Sarkar J, Arora A, Kanojiya S, Sinha S, Srivastava MN, Raghubir R: Cassane diterpenes from Caesalpinia bonduc. Phytochemistry. 2009 Jan;70(2):256-61. doi: 10.1016/j.phytochem.2008.12.008. Epub 2009 Jan 18. [PubMed:19155029 ]
Jadhav AN, Kaur N, Bhutani KK: A new furanoditerpenoid marker for the distinction between the seeds of two species of Caesalpinia. Phytochem Anal. 2003 Sep-Oct;14(5):315-8. doi: 10.1002/pca.722. [PubMed:14516005 ]
Yadav, P. P., et al. (2009). Yadav, P. P., et al, Phytochemistry 70, 256 (2009). Phytochem..

Showing NP-Card for cassane furanoditerpene (NP0038027)

MOL for NP0038027 (cassane furanoditerpene)

3D MOL for NP0038027 (cassane furanoditerpene)

3D SDF for NP0038027 (cassane furanoditerpene)

3D-SDF for NP0038027 (cassane furanoditerpene)

PDB for NP0038027 (cassane furanoditerpene)

3D PDB for NP0038027 (cassane furanoditerpene)

SMILES for NP0038027 (cassane furanoditerpene)

INCHI for NP0038027 (cassane furanoditerpene)

Structure for NP0038027 (cassane furanoditerpene)

3D Structure for NP0038027 (cassane furanoditerpene)