NP-MRD: Showing NP-Card for 15-hydroxy-5-methyl-6-oxo-7,14,16-trioxatetracyclo[8.4.3.0¹,¹³.0⁴,⁸]heptadec-9-en-3-yl 2-(hydroxymethyl)prop-2-enoate (NP0202551)

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Record Information

Version

2.0

Created at

2022-09-04 21:47:02 UTC

Updated at

2022-09-04 21:47:02 UTC

NP-MRD ID

NP0202551

Secondary Accession Numbers

None

Natural Product Identification

Common Name

15-hydroxy-5-methyl-6-oxo-7,14,16-trioxatetracyclo[8.4.3.0¹,¹³.0⁴,⁸]heptadec-9-en-3-yl 2-(hydroxymethyl)prop-2-enoate

Description

15-Hydroxy-5-methyl-6-oxo-7,14,16-trioxatetracyclo[8.4.3.0¹,¹³.0⁴,⁸]Heptadec-9-en-3-yl 2-(hydroxymethyl)prop-2-enoate belongs to the class of organic compounds known as beta hydroxy acids and derivatives. Beta hydroxy acids and derivatives are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom. 15-hydroxy-5-methyl-6-oxo-7,14,16-trioxatetracyclo[8.4.3.0¹,¹³.0⁴,⁸]heptadec-9-en-3-yl 2-(hydroxymethyl)prop-2-enoate is found in Gymnanthemum amygdalinum. 15-Hydroxy-5-methyl-6-oxo-7,14,16-trioxatetracyclo[8.4.3.0¹,¹³.0⁴,⁸]Heptadec-9-en-3-yl 2-(hydroxymethyl)prop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171502452D          

 27 30  0  0  0  0            999 V2000
    5.2691    0.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2283    0.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5377    1.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8811    0.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9990    0.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3197    1.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5157    1.5745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0862    2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3300    3.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705    3.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8526    3.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5448    3.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7536    2.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5776    2.2772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8710    1.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6672    1.2902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7108    2.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2875    2.2509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1208    1.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9344    1.3395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2306    0.0987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7582   -0.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9362   -0.5066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1076   -1.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9296   -1.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6352   -2.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9847   -2.7485    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
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  4  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END

     RDKit          3D

 51 54  0  0  0  0  0  0  0  0999 V2000
    5.4270   -1.0648   -1.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4800   -0.5188   -0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493    0.2456    0.9302 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2248    0.2372    1.0866 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0986   -0.6813   -0.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8364   -1.3224   -1.7371 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0207   -0.1522   -0.0279 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6818   -0.2764   -0.3814 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0830   -1.2509    0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5508   -1.2025    0.2088 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5671   -1.1718   -1.1315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0991   -2.2945   -0.7242 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6245   -2.0972   -0.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0056   -0.7083   -1.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3554    0.3945   -0.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5238    1.3614   -0.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1938    1.4758   -0.0465 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9604    2.9045    0.1258 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0136    3.2303   -0.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0816    4.1698   -1.6431 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9856    2.1171   -0.5513 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3521    2.2767    0.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0233    0.9613   -0.7523 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7093    0.4034    1.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4923   -0.7867    1.6528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3228   -1.4506    1.3871 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5271   -1.1280    2.5298 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1618   -1.6147   -1.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4592   -0.9626   -0.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3990   -0.1948    1.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5738    1.3342    0.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6471    0.8569    0.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7193   -0.8980   -1.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0746   -0.8719    1.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2451   -2.2874    0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6930   -3.2859   -0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1251   -2.4065    0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9803   -2.8267   -1.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7538   -0.7926   -2.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1142   -0.6783   -1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5911    2.1733   -1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2616    1.1599    0.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8178    2.0746   -1.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5381    1.9599    1.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2607    1.7923    1.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4706    3.3866    1.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2521    1.0444   -1.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1882    1.1471    1.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7988    0.6547    1.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5663   -2.5419    1.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0557   -1.8938    2.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 21  1  0
 21 23  1  0
 23 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 17 16  1  0
 16 15  2  0
 15 14  1  0
 14 13  1  0
 13 12  1  0
 12 11  1  0
 10 11  1  1
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  5  1  0
  5  6  2  0
  5  2  1  0
  2  1  2  3
  2  3  1  0
  3  4  1  0
 10 26  1  0
 26 27  1  0
 26 25  1  0
 25 24  1  0
 19 21  1  0
 24 15  1  0
  8 23  1  0
 10 12  1  0
 22 44  1  0
 22 45  1  0
 22 46  1  0
 21 43  1  6
 23 47  1  6
 17 42  1  1
 16 41  1  0
 14 39  1  0
 14 40  1  0
 13 37  1  0
 13 38  1  0
 12 36  1  6
  9 34  1  0
  9 35  1  0
  8 33  1  6
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
 26 50  1  1
 27 51  1  0
 24 48  1  0
 24 49  1  0
M  END


  Mrv1533004171502452D          

 27 30  0  0  0  0            999 V2000
    5.2691    0.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2283    0.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5377    1.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8811    0.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9990    0.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3197    1.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5157    1.5745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0862    2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3300    3.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705    3.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8526    3.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5448    3.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7536    2.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5776    2.2772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8710    1.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6672    1.2902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7108    2.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2875    2.2509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1208    1.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9344    1.3395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2306    0.0987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7582   -0.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9362   -0.5066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1076   -1.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9296   -1.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6352   -2.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9847   -2.7485    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
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  4  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0202551

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C2C(OC1=O)C=C1CCC3OC3(CC2OC(=O)C(=C)CO)C(O)OC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O8/c1-9(7-20)16(21)26-13-6-19-14(27-19)4-3-11(8-24-18(19)23)5-12-15(13)10(2)17(22)25-12/h5,10,12-15,18,20,23H,1,3-4,6-8H2,2H3

> <INCHI_KEY>
GVDXNUSJGXJQEQ-UHFFFAOYSA-N

> <FORMULA>
C19H24O8

> <MOLECULAR_WEIGHT>
380.393

> <EXACT_MASS>
380.147117733

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
37.405583614646716

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
15-hydroxy-5-methyl-6-oxo-7,14,16-trioxatetracyclo[8.4.3.0¹,¹³.0⁴,⁸]heptadec-9-en-3-yl 2-(hydroxymethyl)prop-2-enoate

> <ALOGPS_LOGP>
-0.20

> <JCHEM_LOGP>
0.3711042186666675

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.896490213096833

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.164216611357292

> <JCHEM_PKA_STRONGEST_BASIC>
-2.844110434223543

> <JCHEM_POLAR_SURFACE_AREA>
114.82000000000001

> <JCHEM_REFRACTIVITY>
91.1998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-hydroxy-5-methyl-6-oxo-7,14,16-trioxatetracyclo[8.4.3.0¹,¹³.0⁴,⁸]heptadec-9-en-3-yl 2-(hydroxymethyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       9.836   0.308   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.760   1.846   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.470   2.688   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.245   1.579   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.598   1.348   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.330   2.465   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.829   2.939   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.894   4.058   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.349   5.630   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.545   6.750   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.192   6.900   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.484   5.858   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.873   4.175   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      10.412   4.251   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      10.959   2.811   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      12.446   2.408   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.927   5.452   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.137   4.202   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.826   2.756   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.344   2.500   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       7.897   0.184   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.015  -1.078   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.481  -0.946   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.668  -2.473   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.202  -2.606   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.786  -3.736   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.438  -5.131   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   15                                                  
CONECT    3    2    4   13                                                  
CONECT    4    3    5   21                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8   19                                             
CONECT    7    6    8                                                       
CONECT    8    7    6    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12    3   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14    2   16                                                  
CONECT   16   15                                                            
CONECT   17   11   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18    6   20                                                  
CONECT   20   19                                                            
CONECT   21    4   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

View in JSmol

Synonyms

Value	Source
15-Hydroxy-5-methyl-6-oxo-7,14,16-trioxatetracyclo[8.4.3.0,.0,]heptadec-9-en-3-yl 2-(hydroxymethyl)prop-2-enoic acid	Generator
15-Hydroxy-5-methyl-6-oxo-7,14,16-trioxatetracyclo[8.4.3.0¹,¹³.0⁴,⁸]heptadec-9-en-3-yl 2-(hydroxymethyl)prop-2-enoic acid	Generator

Chemical Formula

C₁₉H₂₄O₈

Average Mass

380.3930 Da

Monoisotopic Mass

380.14712 Da

IUPAC Name

15-hydroxy-5-methyl-6-oxo-7,14,16-trioxatetracyclo[8.4.3.0¹,¹³.0⁴,⁸]heptadec-9-en-3-yl 2-(hydroxymethyl)prop-2-enoate

Traditional Name

15-hydroxy-5-methyl-6-oxo-7,14,16-trioxatetracyclo[8.4.3.0¹,¹³.0⁴,⁸]heptadec-9-en-3-yl 2-(hydroxymethyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

CC1C2C(OC1=O)C=C1CCC3OC3(CC2OC(=O)C(=C)CO)C(O)OC1

InChI Identifier

InChI=1S/C19H24O8/c1-9(7-20)16(21)26-13-6-19-14(27-19)4-3-11(8-24-18(19)23)5-12-15(13)10(2)17(22)25-12/h5,10,12-15,18,20,23H,1,3-4,6-8H2,2H3

InChI Key

GVDXNUSJGXJQEQ-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
Vernonia amygdalina	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta hydroxy acids and derivatives. Beta hydroxy acids and derivatives are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Hydroxy acids and derivatives

Sub Class

Beta hydroxy acids and derivatives

Direct Parent

Beta hydroxy acids and derivatives

Alternative Parents

Substituents

Beta-hydroxy acid
Dicarboxylic acid or derivatives
Gamma butyrolactone
Tetrahydrofuran
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Hemiacetal
Lactone
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	-0.2	ALOGPS
logP	0.37	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	11.16	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	114.82 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	91.2 m³·mol⁻¹	ChemAxon
Polarizability	37.41 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	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

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 15-hydroxy-5-methyl-6-oxo-7,14,16-trioxatetracyclo[8.4.3.0¹,¹³.0⁴,⁸]heptadec-9-en-3-yl 2-(hydroxymethyl)prop-2-enoate (NP0202551)

MOL for NP0202551 (15-hydroxy-5-methyl-6-oxo-7,14,16-trioxatetracyclo[8.4.3.0¹,¹³.0⁴,⁸]heptadec-9-en-3-yl 2-(hydroxymethyl)prop-2-enoate)

3D MOL for NP0202551 (15-hydroxy-5-methyl-6-oxo-7,14,16-trioxatetracyclo[8.4.3.0¹,¹³.0⁴,⁸]heptadec-9-en-3-yl 2-(hydroxymethyl)prop-2-enoate)

3D SDF for NP0202551 (15-hydroxy-5-methyl-6-oxo-7,14,16-trioxatetracyclo[8.4.3.0¹,¹³.0⁴,⁸]heptadec-9-en-3-yl 2-(hydroxymethyl)prop-2-enoate)

3D-SDF for NP0202551 (15-hydroxy-5-methyl-6-oxo-7,14,16-trioxatetracyclo[8.4.3.0¹,¹³.0⁴,⁸]heptadec-9-en-3-yl 2-(hydroxymethyl)prop-2-enoate)

PDB for NP0202551 (15-hydroxy-5-methyl-6-oxo-7,14,16-trioxatetracyclo[8.4.3.0¹,¹³.0⁴,⁸]heptadec-9-en-3-yl 2-(hydroxymethyl)prop-2-enoate)

3D PDB for NP0202551 (15-hydroxy-5-methyl-6-oxo-7,14,16-trioxatetracyclo[8.4.3.0¹,¹³.0⁴,⁸]heptadec-9-en-3-yl 2-(hydroxymethyl)prop-2-enoate)

SMILES for NP0202551 (15-hydroxy-5-methyl-6-oxo-7,14,16-trioxatetracyclo[8.4.3.0¹,¹³.0⁴,⁸]heptadec-9-en-3-yl 2-(hydroxymethyl)prop-2-enoate)

INCHI for NP0202551 (15-hydroxy-5-methyl-6-oxo-7,14,16-trioxatetracyclo[8.4.3.0¹,¹³.0⁴,⁸]heptadec-9-en-3-yl 2-(hydroxymethyl)prop-2-enoate)

Structure for NP0202551 (15-hydroxy-5-methyl-6-oxo-7,14,16-trioxatetracyclo[8.4.3.0¹,¹³.0⁴,⁸]heptadec-9-en-3-yl 2-(hydroxymethyl)prop-2-enoate)

3D Structure for NP0202551 (15-hydroxy-5-methyl-6-oxo-7,14,16-trioxatetracyclo[8.4.3.0¹,¹³.0⁴,⁸]heptadec-9-en-3-yl 2-(hydroxymethyl)prop-2-enoate)