NP-MRD: Showing NP-Card for coccinone G (NP0038000)

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Record Information

Version

2.0

Created at

2021-06-20 20:47:55 UTC

Updated at

2021-06-30 00:10:32 UTC

NP-MRD ID

NP0038000

Secondary Accession Numbers

None

Natural Product Identification

Common Name

coccinone G

Provided By

JEOL Database JEOL Logo

Description

coccinone G is found in Moronobea coccinea (Clusiaceae). coccinone G was first documented in 2009 (Marti, G., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122473D          

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M  END

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M  END


  Mrv1652306202122473D          

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M  END
> <DATABASE_ID>
NP0038000

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(O[H])C([H])=C(C([H])=C1[H])C(=O)C1=C(O[H])[C@@]2(C(=O)[C@@](C1=O)(C([H])([H])[C@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=C([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C2([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H50O6/c1-22(2)11-13-27(25(7)8)20-38-34(43)31(32(41)26-14-16-29(39)30(40)19-26)33(42)37(35(38)44,18-17-24(5)6)21-28(36(38,9)10)15-12-23(3)4/h12,14,16-17,19,27-28,39-40,42H,1,7,11,13,15,18,20-21H2,2-6,8-10H3/t27-,28-,37-,38+/m1/s1

> <INCHI_KEY>
YQFBXKUXMNHGME-LPEHXNHASA-N

> <FORMULA>
C38H50O6

> <MOLECULAR_WEIGHT>
602.812

> <EXACT_MASS>
602.36073933

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
68.12144967330264

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,5R,7R)-3-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-1-[(2R)-5-methyl-2-(prop-1-en-2-yl)hex-5-en-1-yl]-5,7-bis(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione

> <ALOGPS_LOGP>
5.74

> <JCHEM_LOGP>
9.198637100666666

> <ALOGPS_LOGS>
-5.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.019888834132782

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3588247997606286

> <JCHEM_PKA_STRONGEST_BASIC>
-6.329947930218954

> <JCHEM_POLAR_SURFACE_AREA>
111.9

> <JCHEM_REFRACTIVITY>
179.51150000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.78e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,5R,7R)-3-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-1-[(2R)-5-methyl-2-(prop-1-en-2-yl)hex-5-en-1-yl]-5,7-bis(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 94 96  0  0  0  0  0  0  0  0999 V2000
   -0.0264   -3.5922   -1.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3206   -3.6304   -0.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6549   -4.1676   -0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6227   -3.1753    0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1022   -1.9296    1.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1466   -1.2891    2.1435 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6449   -0.0161    2.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1372    1.2195    2.0717 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1054    1.4513    0.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3248    1.4059    1.0772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5774    1.8395   -0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4849    2.0570   -1.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2650    2.9605   -2.4048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6348    1.1521   -1.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5147   -0.2341   -1.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6116   -1.0645   -1.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8048   -0.5039   -2.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8739   -1.3195   -2.5386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9194    0.8696   -2.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1234    1.3472   -2.9481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8373    1.7083   -2.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7218    2.1865   -0.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193    2.8243   -1.6774 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7712    1.9827    0.5392 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1399    1.5190   -0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0944    0.2405   -0.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2993    0.0779   -2.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6113    1.1754   -3.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2242   -1.2934   -2.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9754    3.2652    1.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7356    3.7476    2.1901 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2167    4.7011    1.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4776    5.7976    0.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7792    7.0341    1.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4540    8.0302    0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5055    7.5449    2.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0116    2.5508    2.9675 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3486    3.0292    3.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8852    2.2471    4.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2669    0.9581    1.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9849    0.0719    2.0106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7108   -2.2679    3.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9405   -3.0466    3.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2119   -2.3031    3.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6495   -3.9348   -2.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966   -3.2290   -2.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2312   -4.5697   -1.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2552   -3.3795    0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5189   -4.9772    0.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7674   -4.0060    1.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6104   -2.9573    0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8015   -2.1903    1.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1930   -1.1951    0.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9870   -0.9975    1.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4812    0.3133    3.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1406   -0.3304    3.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5757   -0.6823   -1.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5374   -2.1384   -1.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5872   -0.7152   -2.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0538    2.3133   -3.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9100    2.7795   -2.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4789    3.0606   -2.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    2.3374   -0.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8519    1.3451    0.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8950   -0.6527   -0.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7033    2.1614   -2.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8223    1.2372   -3.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5590    0.9666   -3.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1712   -1.5400   -3.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0237   -2.0748   -2.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242   -1.3276   -3.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7767    3.0729    2.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3691    4.0677    0.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1595    4.4037    2.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8501    4.1600    0.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9242    5.1622    2.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7346    5.5382   -0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211    8.3287    0.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8310    8.9238    0.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6350    7.6254   -0.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4317    7.9128    2.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1023    6.7822    3.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2120    8.3710    2.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2192    3.9441    4.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0799    3.2486    2.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7982    2.2909    4.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0168    3.1486    4.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4176    1.5003    4.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8849    1.8877    3.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1436   -3.0211    3.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3724   -3.7283    4.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5523   -3.0021    4.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6547   -2.6150    2.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5972   -1.3108    3.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0
 22 11  2  0
 17 18  1  0
 14 21  2  0
  8  7  1  1
 24 40  1  0
 37 38  1  1
 21 19  1  0
 37 39  1  0
  8 40  1  0
 31 32  1  0
 19 17  2  0
 32 33  1  0
  8  9  1  0
 33 34  2  3
 17 16  1  0
 34 35  1  0
  9 11  1  0
 34 36  1  0
 16 15  2  0
 24 25  1  6
 15 14  1  0
 25 26  1  0
 26 27  2  3
  9 10  2  0
 27 28  1  0
 11 12  1  0
 27 29  1  0
  8 37  1  0
  7  6  1  0
 22 23  1  0
  6  5  1  0
 24 30  1  0
  6 42  1  0
 37 31  1  0
 42 44  1  0
 12 14  1  0
 42 43  2  3
 30 31  1  0
  5  4  1  0
 22 24  1  0
  4  2  1  0
 40 41  2  0
  2  1  2  3
 12 13  2  0
  2  3  1  0
 23 62  1  0
 21 61  1  0
 16 58  1  0
 15 57  1  0
 30 72  1  0
 30 73  1  0
 31 74  1  1
 20 60  1  0
 18 59  1  0
  7 55  1  0
  7 56  1  0
 38 84  1  0
 38 85  1  0
 38 86  1  0
 39 87  1  0
 39 88  1  0
 39 89  1  0
 32 75  1  0
 32 76  1  0
 33 77  1  0
 35 78  1  0
 35 79  1  0
 35 80  1  0
 36 81  1  0
 36 82  1  0
 36 83  1  0
 25 63  1  0
 25 64  1  0
 26 65  1  0
 28 66  1  0
 28 67  1  0
 28 68  1  0
 29 69  1  0
 29 70  1  0
 29 71  1  0
  6 54  1  6
  5 52  1  0
  5 53  1  0
 44 92  1  0
 44 93  1  0
 44 94  1  0
 43 90  1  0
 43 91  1  0
  4 50  1  0
  4 51  1  0
  1 45  1  0
  1 46  1  0
  3 47  1  0
  3 48  1  0
  3 49  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      -0.026  -3.592  -1.922  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.321  -3.630  -0.625  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.655  -4.168  -0.186  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.623  -3.175   0.468  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.102  -1.930   1.203  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.147  -1.289   2.143  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.645  -0.016   2.898  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.137   1.220   2.072  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.105   1.451   0.909  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.325   1.406   1.077  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.577   1.839  -0.431  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.485   2.057  -1.597  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.265   2.961  -2.405  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.635   1.152  -1.816  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.515  -0.234  -1.634  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.612  -1.065  -1.871  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.805  -0.504  -2.304  0.00  0.00           C+0
HETATM   18  O   UNK     0      -5.874  -1.319  -2.539  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.919   0.870  -2.509  0.00  0.00           C+0
HETATM   20  O   UNK     0      -6.123   1.347  -2.948  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.837   1.708  -2.275  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.722   2.187  -0.545  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.219   2.824  -1.677  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.771   1.983   0.539  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.140   1.519  -0.053  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.094   0.241  -0.865  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.299   0.078  -2.187  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.611   1.175  -3.167  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.224  -1.293  -2.808  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.975   3.265   1.376  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.736   3.748   2.190  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.217   4.701   1.412  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.478   5.798   0.650  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.779   7.034   1.092  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.454   8.030   0.185  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.505   7.545   2.480  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.012   2.551   2.967  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.349   3.029   3.538  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.885   2.247   4.227  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.267   0.958   1.548  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.985   0.072   2.011  0.00  0.00           O+0
HETATM   42  C   UNK     0      -1.711  -2.268   3.176  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.941  -3.047   3.956  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.212  -2.303   3.288  0.00  0.00           C+0
HETATM   45  H   UNK     0       0.650  -3.935  -2.700  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.997  -3.229  -2.245  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.231  -4.570  -1.026  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.255  -3.380   0.279  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.519  -4.977   0.539  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.767  -4.006   1.168  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.610  -2.957   0.043  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.802  -2.190   1.766  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.193  -1.195   0.447  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.987  -0.998   1.502  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.481   0.313   3.526  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.141  -0.330   3.598  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.576  -0.682  -1.323  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.537  -2.138  -1.726  0.00  0.00           H+0
HETATM   59  H   UNK     0      -6.587  -0.715  -2.827  0.00  0.00           H+0
HETATM   60  H   UNK     0      -6.054   2.313  -3.043  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.910   2.780  -2.437  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.479   3.061  -2.283  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.581   2.337  -0.632  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.852   1.345   0.766  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.895  -0.653  -0.271  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.703   2.161  -2.708  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.822   1.237  -3.924  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.559   0.967  -3.674  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.171  -1.540  -3.299  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.024  -2.075  -2.068  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.424  -1.328  -3.555  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.777   3.073   2.105  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.369   4.068   0.742  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.159   4.404   2.967  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.850   4.160   0.709  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.924   5.162   2.110  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.735   5.538  -0.378  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.421   8.329   0.603  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.831   8.924   0.075  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.635   7.625  -0.816  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.432   7.913   2.934  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.102   6.782   3.150  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.212   8.371   2.442  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.219   3.944   4.129  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.080   3.249   2.756  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.798   2.291   4.209  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.017   3.149   4.838  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.418   1.500   4.877  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.885   1.888   3.968  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.144  -3.021   3.898  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.372  -3.728   4.682  0.00  0.00           H+0
HETATM   92  H   UNK     0      -3.552  -3.002   4.059  0.00  0.00           H+0
HETATM   93  H   UNK     0      -3.655  -2.615   2.336  0.00  0.00           H+0
HETATM   94  H   UNK     0      -3.597  -1.311   3.544  0.00  0.00           H+0
CONECT    1    2   45   46                                                  
CONECT    2    4    1    3                                                  
CONECT    3    2   47   48   49                                             
CONECT    4    5    2   50   51                                             
CONECT    5    6    4   52   53                                             
CONECT    6    7    5   42   54                                             
CONECT    7    8    6   55   56                                             
CONECT    8    7   40    9   37                                             
CONECT    9    8   11   10                                                  
CONECT   10    9                                                            
CONECT   11   22    9   12                                                  
CONECT   12   11   14   13                                                  
CONECT   13   12                                                            
CONECT   14   21   15   12                                                  
CONECT   15   16   14   57                                                  
CONECT   16   17   15   58                                                  
CONECT   17   18   19   16                                                  
CONECT   18   17   59                                                       
CONECT   19   20   21   17                                                  
CONECT   20   19   60                                                       
CONECT   21   14   19   61                                                  
CONECT   22   11   23   24                                                  
CONECT   23   22   62                                                       
CONECT   24   40   25   30   22                                             
CONECT   25   24   26   63   64                                             
CONECT   26   25   27   65                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   66   67   68                                             
CONECT   29   27   69   70   71                                             
CONECT   30   24   31   72   73                                             
CONECT   31   32   37   30   74                                             
CONECT   32   31   33   75   76                                             
CONECT   33   32   34   77                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34   78   79   80                                             
CONECT   36   34   81   82   83                                             
CONECT   37   38   39    8   31                                             
CONECT   38   37   84   85   86                                             
CONECT   39   37   87   88   89                                             
CONECT   40   24    8   41                                                  
CONECT   41   40                                                            
CONECT   42    6   44   43                                                  
CONECT   43   42   90   91                                                  
CONECT   44   42   92   93   94                                             
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    3                                                            
CONECT   48    3                                                            
CONECT   49    3                                                            
CONECT   50    4                                                            
CONECT   51    4                                                            
CONECT   52    5                                                            
CONECT   53    5                                                            
CONECT   54    6                                                            
CONECT   55    7                                                            
CONECT   56    7                                                            
CONECT   57   15                                                            
CONECT   58   16                                                            
CONECT   59   18                                                            
CONECT   60   20                                                            
CONECT   61   21                                                            
CONECT   62   23                                                            
CONECT   63   25                                                            
CONECT   64   25                                                            
CONECT   65   26                                                            
CONECT   66   28                                                            
CONECT   67   28                                                            
CONECT   68   28                                                            
CONECT   69   29                                                            
CONECT   70   29                                                            
CONECT   71   29                                                            
CONECT   72   30                                                            
CONECT   73   30                                                            
CONECT   74   31                                                            
CONECT   75   32                                                            
CONECT   76   32                                                            
CONECT   77   33                                                            
CONECT   78   35                                                            
CONECT   79   35                                                            
CONECT   80   35                                                            
CONECT   81   36                                                            
CONECT   82   36                                                            
CONECT   83   36                                                            
CONECT   84   38                                                            
CONECT   85   38                                                            
CONECT   86   38                                                            
CONECT   87   39                                                            
CONECT   88   39                                                            
CONECT   89   39                                                            
CONECT   90   43                                                            
CONECT   91   43                                                            
CONECT   92   44                                                            
CONECT   93   44                                                            
CONECT   94   44                                                            
MASTER        0    0    0    0    0    0    0    0   94    0  192    0
END

RDKit          3D

94 96  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₅₀O₆

Average Mass

602.8120 Da

Monoisotopic Mass

602.36074 Da

IUPAC Name

(1R,5R,7R)-3-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-1-[(2R)-5-methyl-2-(prop-1-en-2-yl)hex-5-en-1-yl]-5,7-bis(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione

Traditional Name

(1R,5R,7R)-3-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-1-[(2R)-5-methyl-2-(prop-1-en-2-yl)hex-5-en-1-yl]-5,7-bis(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione

CAS Registry Number

Not Available

SMILES

[H]OC1=C(O[H])C([H])=C(C([H])=C1[H])C(=O)C1=C(O[H])[C@@]2(C(=O)[C@@](C1=O)(C([H])([H])[C@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=C([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C2([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C38H50O6/c1-22(2)11-13-27(25(7)8)20-38-34(43)31(32(41)26-14-16-29(39)30(40)19-26)33(42)37(35(38)44,18-17-24(5)6)21-28(36(38,9)10)15-12-23(3)4/h12,14,16-17,19,27-28,39-40,42H,1,7,11,13,15,18,20-21H2,2-6,8-10H3/t27-,28-,37-,38+/m1/s1

InChI Key

YQFBXKUXMNHGME-LPEHXNHASA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Moronobea coccinea	JEOL database	Marti, G., et al, Phytochemistry 70, 75 (2009)

Chemical Taxonomy

Classification

Not classified

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	5.74	ALOGPS
logP	9.2	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	3.36	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	111.9 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	179.51 m³·mol⁻¹	ChemAxon
Polarizability	68.12 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Marti, G., et al. (2009). Marti, G., et al, Phytochemistry 70, 75 (2009). Phytochem..

Showing NP-Card for coccinone G (NP0038000)

MOL for NP0038000 (coccinone G)

3D MOL for NP0038000 (coccinone G)

3D SDF for NP0038000 (coccinone G)

3D-SDF for NP0038000 (coccinone G)

PDB for NP0038000 (coccinone G)

3D PDB for NP0038000 (coccinone G)

SMILES for NP0038000 (coccinone G)

INCHI for NP0038000 (coccinone G)

Structure for NP0038000 (coccinone G)

3D Structure for NP0038000 (coccinone G)