NP-MRD: Showing NP-Card for 2-{[1-(2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-8-hydroxy-3a,6,6,9b,11a-pentamethyl-7,10-dioxo-1h,2h,3h,3bh,4h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-2-yl]oxy}-5-hydroxy-6-methyl-4-oxooxan-3-yl acetate (NP0146860)

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Record Information

Version

2.0

Created at

2022-09-02 02:20:40 UTC

Updated at

2022-09-02 02:20:40 UTC

NP-MRD ID

NP0146860

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{[1-(2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-8-hydroxy-3a,6,6,9b,11a-pentamethyl-7,10-dioxo-1h,2h,3h,3bh,4h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-2-yl]oxy}-5-hydroxy-6-methyl-4-oxooxan-3-yl acetate

Description

2-{[14-(2,6-Dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-4-hydroxy-1,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-13-yl]oxy}-5-hydroxy-6-methyl-4-oxooxan-3-yl acetate belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. 2-{[1-(2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-8-hydroxy-3a,6,6,9b,11a-pentamethyl-7,10-dioxo-1h,2h,3h,3bh,4h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-2-yl]oxy}-5-hydroxy-6-methyl-4-oxooxan-3-yl acetate is found in Datisca glomerata. 2-{[14-(2,6-Dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-4-hydroxy-1,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-13-yl]oxy}-5-hydroxy-6-methyl-4-oxooxan-3-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251508542D          

 50 54  0  0  0  0            999 V2000
   -5.3483   -4.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5724   -4.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4272   -3.5466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6512   -3.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5060   -2.4542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7301   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0473   -2.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959   -2.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1983   -2.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5838   -2.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3035   -3.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5086   -3.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2920   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1041   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6359   -0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3844   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1965   -2.2259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8526   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4643   -3.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7358   -3.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0520   -1.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4798   -1.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -0.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1995   -0.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1444   -0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6762   -1.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0361   -0.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -1.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0071   -0.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3558   -0.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6585   -1.2364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5135   -0.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2026    0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3307   -0.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8371    0.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6543    0.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4716    0.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7672    1.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5415   -0.4703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0205   -3.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2446   -3.5178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6139   -4.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8380   -3.7693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7591   -4.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1657   -4.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5350   -5.1421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9417   -4.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0869   -5.7027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  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
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 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  2  0  0  0  0
 18 20  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 14 23  1  0  0  0  0
 10 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
  8 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
  6 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  2  0  0  0  0
 36 34  1  4  0  0  0
 36 37  2  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
 38 41  1  0  0  0  0
  4 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 42 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
  2 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END

     RDKit          3D

104108  0  0  0  0  0  0  0  0999 V2000
   -2.9671   -5.9103    3.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5599   -5.2795    2.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9629   -4.0334    0.1472 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.2422   -1.7806   -0.2610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4872   -1.1038    0.5909 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0334   -1.5125    0.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813   -0.5637   -0.3048 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6142   -1.2769   -1.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0820   -0.4739    0.1731 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.5947   -0.4359    1.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169    0.8858    0.7552 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9942    1.9135    0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4325    1.5650    0.3829 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9793    1.2547   -0.8845 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9710    0.2058    1.4207 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5095    0.9236    0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1839    6.5682   -2.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7078    4.9162   -2.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004251508542D          

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  1  2  1  0  0  0  0
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 38 41  1  0  0  0  0
  4 42  1  0  0  0  0
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 44 45  2  0  0  0  0
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 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
  2 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0146860

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2CC3(C)C4CC=C5C(CC(O)C(=O)C5(C)C)C4(C)C(=O)CC3(C)C2C(C)(O)C(=O)C=CC(C)(C)O)C(OC(C)=O)C(=O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C38H54O12/c1-18-27(43)28(44)29(49-19(2)39)32(48-18)50-23-16-35(7)24-12-11-20-21(15-22(40)31(45)34(20,5)6)37(24,9)26(42)17-36(35,8)30(23)38(10,47)25(41)13-14-33(3,4)46/h11,13-14,18,21-24,27,29-30,32,40,43,46-47H,12,15-17H2,1-10H3

> <INCHI_KEY>
RRPAPBCRZGEXTR-UHFFFAOYSA-N

> <FORMULA>
C38H54O12

> <MOLECULAR_WEIGHT>
702.838

> <EXACT_MASS>
702.361527179

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
74.60069813381202

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[14-(2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-4-hydroxy-1,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl]oxy}-5-hydroxy-6-methyl-4-oxooxan-3-yl acetate

> <ALOGPS_LOGP>
2.77

> <JCHEM_LOGP>
3.0243354946666656

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.640781766474902

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.493919578705956

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8062198882233966

> <JCHEM_POLAR_SURFACE_AREA>
193.95999999999995

> <JCHEM_REFRACTIVITY>
181.14620000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[14-(2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-4-hydroxy-1,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl]oxy}-5-hydroxy-6-methyl-4-oxooxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      -9.983  -8.659   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.535  -8.136   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -8.264  -6.620   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -6.816  -6.097   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -6.545  -4.581   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -5.096  -4.058   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.822  -4.922   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.606  -3.977   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.237  -5.472   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.090  -4.248   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.567  -5.696   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.949  -5.967   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.942  -4.790   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.419  -3.342   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.412  -2.164   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.928  -2.436   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.920  -1.258   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.451  -3.884   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.967  -4.155   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.458  -5.061   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.600  -6.094   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.240  -6.586   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.097  -3.071   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.896  -1.893   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.620  -1.622   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.372  -0.445   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.136  -1.351   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.129  -2.529   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.801  -1.143   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.668  -2.579   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.613  -1.363   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.398  -0.418   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -6.829  -2.308   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -6.559  -0.147   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -5.978   1.280   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -8.084  -0.358   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -9.029   0.858   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -10.555   0.648   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -12.080   0.437   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -10.765   2.173   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0     -10.344  -0.878   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -5.638  -7.090   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -4.190  -6.567   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -3.013  -7.559   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -1.564  -7.036   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -3.284  -9.075   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -5.909  -8.606   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -4.732  -9.599   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -7.358  -9.129   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -7.629 -10.645   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   49                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   42                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   30                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10   28                                             
CONECT    9    8                                                            
CONECT   10    8   11   23                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   20                                                  
CONECT   14   13   15   23                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   13   21   22                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   14   10   24   25                                             
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27    8   29   30                                             
CONECT   29   28                                                            
CONECT   30   28    6   31                                                  
CONECT   31   30   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40   41                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   38                                                            
CONECT   42    4   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   42   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47    2   50                                                  
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  108    0
END

View in JSmol

Synonyms

Value	Source
2-{[14-(2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-4-hydroxy-1,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0,.0,]heptadec-7-en-13-yl]oxy}-5-hydroxy-6-methyl-4-oxooxan-3-yl acetic acid	Generator
Datiscoside	MeSH

Chemical Formula

C₃₈H₅₄O₁₂

Average Mass

702.8380 Da

Monoisotopic Mass

702.36153 Da

IUPAC Name

2-{[14-(2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-4-hydroxy-1,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl]oxy}-5-hydroxy-6-methyl-4-oxooxan-3-yl acetate

Traditional Name

2-{[14-(2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-4-hydroxy-1,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl]oxy}-5-hydroxy-6-methyl-4-oxooxan-3-yl acetate

CAS Registry Number

Not Available

SMILES

CC1OC(OC2CC3(C)C4CC=C5C(CC(O)C(=O)C5(C)C)C4(C)C(=O)CC3(C)C2C(C)(O)C(=O)C=CC(C)(C)O)C(OC(C)=O)C(=O)C1O

InChI Identifier

InChI=1S/C38H54O12/c1-18-27(43)28(44)29(49-19(2)39)32(48-18)50-23-16-35(7)24-12-11-20-21(15-22(40)31(45)34(20,5)6)37(24,9)26(42)17-36(35,8)30(23)38(10,47)25(41)13-14-33(3,4)46/h11,13-14,18,21-24,27,29-30,32,40,43,46-47H,12,15-17H2,1-10H3

InChI Key

RRPAPBCRZGEXTR-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
Datisca glomerata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Thiazolidine
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Ketone
Lactone
Carbonic acid derivative
Thiocarbamic acid derivative
Carboxylic acid derivative
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.77	ALOGPS
logP	3.02	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	11.49	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	193.96 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	181.15 m³·mol⁻¹	ChemAxon
Polarizability	74.6 Å³	ChemAxon
Number of Rings	5	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

118275

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-{[1-(2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-8-hydroxy-3a,6,6,9b,11a-pentamethyl-7,10-dioxo-1h,2h,3h,3bh,4h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-2-yl]oxy}-5-hydroxy-6-methyl-4-oxooxan-3-yl acetate (NP0146860)

MOL for NP0146860 (2-{[1-(2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-8-hydroxy-3a,6,6,9b,11a-pentamethyl-7,10-dioxo-1h,2h,3h,3bh,4h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-2-yl]oxy}-5-hydroxy-6-methyl-4-oxooxan-3-yl acetate)

3D MOL for NP0146860 (2-{[1-(2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-8-hydroxy-3a,6,6,9b,11a-pentamethyl-7,10-dioxo-1h,2h,3h,3bh,4h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-2-yl]oxy}-5-hydroxy-6-methyl-4-oxooxan-3-yl acetate)

3D SDF for NP0146860 (2-{[1-(2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-8-hydroxy-3a,6,6,9b,11a-pentamethyl-7,10-dioxo-1h,2h,3h,3bh,4h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-2-yl]oxy}-5-hydroxy-6-methyl-4-oxooxan-3-yl acetate)

3D-SDF for NP0146860 (2-{[1-(2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-8-hydroxy-3a,6,6,9b,11a-pentamethyl-7,10-dioxo-1h,2h,3h,3bh,4h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-2-yl]oxy}-5-hydroxy-6-methyl-4-oxooxan-3-yl acetate)

PDB for NP0146860 (2-{[1-(2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-8-hydroxy-3a,6,6,9b,11a-pentamethyl-7,10-dioxo-1h,2h,3h,3bh,4h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-2-yl]oxy}-5-hydroxy-6-methyl-4-oxooxan-3-yl acetate)

3D PDB for NP0146860 (2-{[1-(2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-8-hydroxy-3a,6,6,9b,11a-pentamethyl-7,10-dioxo-1h,2h,3h,3bh,4h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-2-yl]oxy}-5-hydroxy-6-methyl-4-oxooxan-3-yl acetate)

SMILES for NP0146860 (2-{[1-(2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-8-hydroxy-3a,6,6,9b,11a-pentamethyl-7,10-dioxo-1h,2h,3h,3bh,4h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-2-yl]oxy}-5-hydroxy-6-methyl-4-oxooxan-3-yl acetate)

INCHI for NP0146860 (2-{[1-(2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-8-hydroxy-3a,6,6,9b,11a-pentamethyl-7,10-dioxo-1h,2h,3h,3bh,4h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-2-yl]oxy}-5-hydroxy-6-methyl-4-oxooxan-3-yl acetate)

Structure for NP0146860 (2-{[1-(2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-8-hydroxy-3a,6,6,9b,11a-pentamethyl-7,10-dioxo-1h,2h,3h,3bh,4h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-2-yl]oxy}-5-hydroxy-6-methyl-4-oxooxan-3-yl acetate)

3D Structure for NP0146860 (2-{[1-(2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-8-hydroxy-3a,6,6,9b,11a-pentamethyl-7,10-dioxo-1h,2h,3h,3bh,4h,8h,9h,9ah,11h-cyclopenta[a]phenanthren-2-yl]oxy}-5-hydroxy-6-methyl-4-oxooxan-3-yl acetate)