NP-MRD: Showing NP-Card for 11-{[6-(acetyloxy)-2,8,16-trihydroxy-5,5,9-trimethyl-12,15-dioxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-14-yl]methyl}-2,8,16-trihydroxy-5,5,9-trimethyl-14-methylidene-12,15-dioxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-6-yl acetate (NP0177609)

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Record Information

Version

2.0

Created at

2022-09-03 15:28:30 UTC

Updated at

2022-09-03 15:28:30 UTC

NP-MRD ID

NP0177609

Secondary Accession Numbers

None

Natural Product Identification

Common Name

11-{[6-(acetyloxy)-2,8,16-trihydroxy-5,5,9-trimethyl-12,15-dioxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-14-yl]methyl}-2,8,16-trihydroxy-5,5,9-trimethyl-14-methylidene-12,15-dioxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-6-yl acetate

Description

11-{[6-(Acetyloxy)-2,8,16-trihydroxy-5,5,9-trimethyl-12,15-dioxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]Hexadecan-14-yl]methyl}-2,8,16-trihydroxy-5,5,9-trimethyl-14-methylidene-12,15-dioxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]Hexadecan-6-yl acetate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 11-{[6-(acetyloxy)-2,8,16-trihydroxy-5,5,9-trimethyl-12,15-dioxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-14-yl]methyl}-2,8,16-trihydroxy-5,5,9-trimethyl-14-methylidene-12,15-dioxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-6-yl acetate is found in Isodon pharicus. 11-{[6-(Acetyloxy)-2,8,16-trihydroxy-5,5,9-trimethyl-12,15-dioxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]Hexadecan-14-yl]methyl}-2,8,16-trihydroxy-5,5,9-trimethyl-14-methylidene-12,15-dioxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]Hexadecan-6-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241511082D          

 58 65  0  0  0  0            999 V2000
    2.4027   10.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3369    9.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0162    9.1884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5918    9.3023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5261    8.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7810    8.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7152    7.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0299    6.9491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3945    6.8352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6464    6.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1396    7.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8348    6.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7804    5.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4775    5.4622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0431    5.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5806    4.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9107    5.4308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2682    3.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7125    2.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9561    1.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7748    1.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5344    2.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3329    2.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0858    2.9995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1381    2.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3852    1.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1904    1.0661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8794   -0.3286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2427    0.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8271    0.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5223    0.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5104   -0.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4683    0.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6593    0.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1252   -0.2668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    1.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8812    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4514    2.2793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3059    2.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8673    2.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5934    3.5860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0767    1.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8900    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5449    0.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4075   -0.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5334    4.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3581    4.7206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4687    4.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2638    4.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2054    8.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0295    7.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6969    8.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 23 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 22 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 21 44  1  0  0  0  0
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 43 46  1  0  0  0  0
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 19 50  1  0  0  0  0
 15 50  1  0  0  0  0
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 18 52  1  0  0  0  0
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 54 55  1  0  0  0  0
  9 55  1  0  0  0  0
 15 55  1  0  0  0  0
 11 56  1  0  0  0  0
  5 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
M  END

     RDKit          3D

118125  0  0  0  0  0  0  0  0999 V2000
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   -3.3798   -2.6359   -1.5786 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.7269   -1.9769    0.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7539   -1.8245    0.8267 C   0  0  1  0  0  0  0  0  0  0  0  0
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 50107  1  0
M  END


  Mrv1533004241511082D          

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 19 50  1  0  0  0  0
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  9 55  1  0  0  0  0
 15 55  1  0  0  0  0
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  5 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0177609

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1CC(O)C2(C)C3CC(=O)C4C(O)C3(C(O)CC2C1(C)C)C(=O)C4CC1C2C3(C(O)C(C(=C)C3=O)C1=O)C(O)CC1C(C)(C)C(CC(O)C21C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C44H60O14/c1-16-31-33(52)20(34-42(9)23(13-28(51)44(34,35(16)53)37(31)55)40(6,7)30(15-26(42)49)58-18(3)46)10-19-32-21(47)11-24-41(8)22(12-27(50)43(24,36(19)54)38(32)56)39(4,5)29(14-25(41)48)57-17(2)45/h19-20,22-32,34,37-38,48-51,55-56H,1,10-15H2,2-9H3

> <INCHI_KEY>
VNKJHHAOQJSJOU-UHFFFAOYSA-N

> <FORMULA>
C44H60O14

> <MOLECULAR_WEIGHT>
812.95

> <EXACT_MASS>
812.398306612

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
85.29054473200745

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-{[6-(acetyloxy)-2,8,16-trihydroxy-5,5,9-trimethyl-14-methylidene-12,15-dioxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-11-yl]methyl}-2,8,16-trihydroxy-5,5,9-trimethyl-12,15-dioxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-6-yl acetate

> <ALOGPS_LOGP>
1.59

> <JCHEM_LOGP>
0.0034367816666670825

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.251659308392295

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.552508738476273

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9716521890334695

> <JCHEM_POLAR_SURFACE_AREA>
242.25999999999996

> <JCHEM_REFRACTIVITY>
202.51710000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-{[6-(acetyloxy)-2,8,16-trihydroxy-5,5,9-trimethyl-14-methylidene-12,15-dioxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-11-yl]methyl}-2,8,16-trihydroxy-5,5,9-trimethyl-12,15-dioxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-6-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       4.485  19.561   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.362  18.025   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.630  17.152   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.971  17.364   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.849  15.829   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.458  15.168   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.335  13.633   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.056  12.972   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.603  12.759   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.207  12.110   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.994  13.420   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.292  12.559   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.190  11.020   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.491  10.196   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.814  10.254   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.950   9.239   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.700  10.137   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.237   8.054   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.767   7.547   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.234   6.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.197   4.942   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.651   3.364   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.180   2.996   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.731   4.469   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.221   4.130   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.760   5.599   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.724   3.795   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.186   2.325   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       9.689   1.990   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      10.150   0.521   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       9.108  -0.613   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      11.653   0.186   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.144   1.191   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.442   0.362   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.553  -0.231   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.641   1.526   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.607   0.361   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.097   0.676   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.100  -0.498   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.530   2.145   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.645   3.142   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.709   4.255   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       0.571   4.013   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.619   5.241   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       1.108   6.694   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -0.143   2.569   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.661   2.310   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.017   1.434   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       0.761  -0.085   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       4.729   8.855   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       6.268   8.812   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       0.875   8.921   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -0.492   8.212   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       0.952  10.525   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       2.451  11.194   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       4.117  14.955   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       5.655  14.886   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       5.034  16.192   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   56                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11   55                                             
CONECT   10    9                                                            
CONECT   11    9   12   56                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   50   55                                             
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   52                                                  
CONECT   19   18   20   50                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   44                                                  
CONECT   22   21   23   40                                                  
CONECT   23   22   24   25   36                                             
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   28   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33   23   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   22   41   48                                             
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   46                                                  
CONECT   44   43   21   45                                                  
CONECT   45   44                                                            
CONECT   46   43   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   40   49                                                  
CONECT   49   48                                                            
CONECT   50   19   15   51                                                  
CONECT   51   50                                                            
CONECT   52   18   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54    9   15                                                  
CONECT   56   11    5   57   58                                             
CONECT   57   56                                                            
CONECT   58   56                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  130    0
END

View in JSmol

Synonyms

Value	Source
11-{[6-(acetyloxy)-2,8,16-trihydroxy-5,5,9-trimethyl-12,15-dioxotetracyclo[11.2.1.0,.0,]hexadecan-14-yl]methyl}-2,8,16-trihydroxy-5,5,9-trimethyl-14-methylidene-12,15-dioxotetracyclo[11.2.1.0,.0,]hexadecan-6-yl acetic acid	Generator
11-{[6-(acetyloxy)-2,8,16-trihydroxy-5,5,9-trimethyl-12,15-dioxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-14-yl]methyl}-2,8,16-trihydroxy-5,5,9-trimethyl-14-methylidene-12,15-dioxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-6-yl acetic acid	Generator

Chemical Formula

C₄₄H₆₀O₁₄

Average Mass

812.9500 Da

Monoisotopic Mass

812.39831 Da

IUPAC Name

14-{[6-(acetyloxy)-2,8,16-trihydroxy-5,5,9-trimethyl-14-methylidene-12,15-dioxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-11-yl]methyl}-2,8,16-trihydroxy-5,5,9-trimethyl-12,15-dioxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-6-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)OC1CC(O)C2(C)C3CC(=O)C4C(O)C3(C(O)CC2C1(C)C)C(=O)C4CC1C2C3(C(O)C(C(=C)C3=O)C1=O)C(O)CC1C(C)(C)C(CC(O)C21C)OC(C)=O

InChI Identifier

InChI=1S/C44H60O14/c1-16-31-33(52)20(34-42(9)23(13-28(51)44(34,35(16)53)37(31)55)40(6,7)30(15-26(42)49)58-18(3)46)10-19-32-21(47)11-24-41(8)22(12-27(50)43(24,36(19)54)38(32)56)39(4,5)29(14-25(41)48)57-17(2)45/h19-20,22-32,34,37-38,48-51,55-56H,1,10-15H2,2-9H3

InChI Key

VNKJHHAOQJSJOU-UHFFFAOYSA-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
Isodon pharicus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Dicarboxylic acid or derivatives
Cyclic alcohol
Secondary alcohol
Ketone
Carboxylic acid ester
Polyol
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic 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	1.59	ALOGPS
logP	0.0034	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	7.55	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	242.26 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	202.52 m³·mol⁻¹	ChemAxon
Polarizability	85.29 Å³	ChemAxon
Number of Rings	8	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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 11-{[6-(acetyloxy)-2,8,16-trihydroxy-5,5,9-trimethyl-12,15-dioxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-14-yl]methyl}-2,8,16-trihydroxy-5,5,9-trimethyl-14-methylidene-12,15-dioxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-6-yl acetate (NP0177609)

MOL for NP0177609 (11-{[6-(acetyloxy)-2,8,16-trihydroxy-5,5,9-trimethyl-12,15-dioxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-14-yl]methyl}-2,8,16-trihydroxy-5,5,9-trimethyl-14-methylidene-12,15-dioxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-6-yl acetate)

3D MOL for NP0177609 (11-{[6-(acetyloxy)-2,8,16-trihydroxy-5,5,9-trimethyl-12,15-dioxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-14-yl]methyl}-2,8,16-trihydroxy-5,5,9-trimethyl-14-methylidene-12,15-dioxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-6-yl acetate)

3D SDF for NP0177609 (11-{[6-(acetyloxy)-2,8,16-trihydroxy-5,5,9-trimethyl-12,15-dioxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-14-yl]methyl}-2,8,16-trihydroxy-5,5,9-trimethyl-14-methylidene-12,15-dioxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-6-yl acetate)

3D-SDF for NP0177609 (11-{[6-(acetyloxy)-2,8,16-trihydroxy-5,5,9-trimethyl-12,15-dioxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-14-yl]methyl}-2,8,16-trihydroxy-5,5,9-trimethyl-14-methylidene-12,15-dioxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-6-yl acetate)

PDB for NP0177609 (11-{[6-(acetyloxy)-2,8,16-trihydroxy-5,5,9-trimethyl-12,15-dioxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-14-yl]methyl}-2,8,16-trihydroxy-5,5,9-trimethyl-14-methylidene-12,15-dioxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-6-yl acetate)

3D PDB for NP0177609 (11-{[6-(acetyloxy)-2,8,16-trihydroxy-5,5,9-trimethyl-12,15-dioxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-14-yl]methyl}-2,8,16-trihydroxy-5,5,9-trimethyl-14-methylidene-12,15-dioxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-6-yl acetate)

SMILES for NP0177609 (11-{[6-(acetyloxy)-2,8,16-trihydroxy-5,5,9-trimethyl-12,15-dioxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-14-yl]methyl}-2,8,16-trihydroxy-5,5,9-trimethyl-14-methylidene-12,15-dioxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-6-yl acetate)

INCHI for NP0177609 (11-{[6-(acetyloxy)-2,8,16-trihydroxy-5,5,9-trimethyl-12,15-dioxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-14-yl]methyl}-2,8,16-trihydroxy-5,5,9-trimethyl-14-methylidene-12,15-dioxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-6-yl acetate)

Structure for NP0177609 (11-{[6-(acetyloxy)-2,8,16-trihydroxy-5,5,9-trimethyl-12,15-dioxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-14-yl]methyl}-2,8,16-trihydroxy-5,5,9-trimethyl-14-methylidene-12,15-dioxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-6-yl acetate)

3D Structure for NP0177609 (11-{[6-(acetyloxy)-2,8,16-trihydroxy-5,5,9-trimethyl-12,15-dioxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-14-yl]methyl}-2,8,16-trihydroxy-5,5,9-trimethyl-14-methylidene-12,15-dioxotetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-6-yl acetate)