NP-MRD: Showing NP-Card for 4-[11-ethoxy-15-hydroxy-6,6,19,23,23-pentamethyl-26-(2-methylbut-3-en-2-yl)-9,13-dioxo-2,7,24-trioxaheptacyclo[12.12.0.0³,⁸.0³,¹².0⁵,¹⁰.0¹⁶,²⁵.0¹⁷,²²]hexacosa-1(26),14,16(25),17,19,21-hexaen-8-yl]-2-methylbut-2-enoic acid (NP0149118)

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Record Information

Version

2.0

Created at

2022-09-02 04:57:48 UTC

Updated at

2022-09-02 04:57:48 UTC

NP-MRD ID

NP0149118

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-[11-ethoxy-15-hydroxy-6,6,19,23,23-pentamethyl-26-(2-methylbut-3-en-2-yl)-9,13-dioxo-2,7,24-trioxaheptacyclo[12.12.0.0³,⁸.0³,¹².0⁵,¹⁰.0¹⁶,²⁵.0¹⁷,²²]hexacosa-1(26),14,16(25),17,19,21-hexaen-8-yl]-2-methylbut-2-enoic acid

Description

4-[11-Ethoxy-15-hydroxy-6,6,19,23,23-pentamethyl-26-(2-methylbut-3-en-2-yl)-9,13-dioxo-2,7,24-trioxaheptacyclo[12.12.0.0³,⁸.0³,¹².0⁵,¹⁰.0¹⁶,²⁵.0¹⁷,²²]Hexacosa-1(14),15,17(22),18,20,25-hexaen-8-yl]-2-methylbut-2-enoic acid belongs to the class of organic compounds known as pyranoxanthones. These are organic aromatic compounds containing a pyran or a hydrogenated derivative fused to a xanthone ring system. 4-[11-ethoxy-15-hydroxy-6,6,19,23,23-pentamethyl-26-(2-methylbut-3-en-2-yl)-9,13-dioxo-2,7,24-trioxaheptacyclo[12.12.0.0³,⁸.0³,¹².0⁵,¹⁰.0¹⁶,²⁵.0¹⁷,²²]hexacosa-1(26),14,16(25),17,19,21-hexaen-8-yl]-2-methylbut-2-enoic acid is found in Garcinia gaudichaudii. 4-[11-Ethoxy-15-hydroxy-6,6,19,23,23-pentamethyl-26-(2-methylbut-3-en-2-yl)-9,13-dioxo-2,7,24-trioxaheptacyclo[12.12.0.0³,⁸.0³,¹².0⁵,¹⁰.0¹⁶,²⁵.0¹⁷,²²]Hexacosa-1(14),15,17(22),18,20,25-hexaen-8-yl]-2-methylbut-2-enoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191523062D          

 49 55  0  0  0  0            999 V2000
    2.4632   -2.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2310   -1.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7321   -0.5620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8381    0.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3145    0.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0555    1.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6237    2.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7755    1.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5364    2.0835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3823    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6555    1.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1158    0.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3623   -0.1828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3431    0.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4663    1.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6044    0.2925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9342   -0.0181    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
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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  8 14  1  0  0  0  0
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 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  2  0  0  0  0
  8 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 37  1  4  0  0  0
 38 39  2  0  0  0  0
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  6 45  1  0  0  0  0
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 45 47  1  0  0  0  0
 36 48  1  0  0  0  0
  5 48  1  0  0  0  0
 48 49  2  0  0  0  0
M  END

     RDKit          3D

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  8 24  1  0
 24 25  2  0
 24 26  1  0
 48 34  1  0
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 39 41  1  0
 39 40  2  0
 34 42  1  0
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 43 44  1  0
 43 45  1  0
 34 32  1  0
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 26 27  1  0
 32 31  1  0
 43 46  1  0
 26 48  1  0
  6  7  1  0
 23 11  1  0
 23 17  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
 29 74  1  0
 29 75  1  0
 27 73  1  1
 31 79  1  6
 46 93  1  1
 47 94  1  0
 47 95  1  0
 10 59  1  0
 15 60  1  0
 15 61  1  0
 15 62  1  0
 16 63  1  0
 16 64  1  0
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 18 66  1  0
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 21 68  1  0
 21 69  1  0
 21 70  1  0
 22 71  1  0
  4 53  1  0
  4 54  1  0
  4 55  1  0
  5 56  1  0
  5 57  1  0
  5 58  1  0
  2 52  1  0
  1 50  1  0
  1 51  1  0
 26 72  1  1
 35 80  1  0
 35 81  1  0
 36 82  1  0
 38 83  1  0
 38 84  1  0
 38 85  1  0
 41 86  1  0
 44 87  1  0
 44 88  1  0
 44 89  1  0
 45 90  1  0
 45 91  1  0
 45 92  1  0
M  END


  Mrv1533004191523062D          

 49 55  0  0  0  0            999 V2000
    2.4632   -2.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2310   -1.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7321   -0.5620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8381    0.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3145    0.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0555    1.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6237    2.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7755    1.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5364    2.0835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3823    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6555    1.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1158    0.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3623   -0.1828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3431    0.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4663    1.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6044    0.2925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0038    1.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7306    2.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2681    3.1661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789    3.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2961    3.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8965    3.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3521    2.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1629    2.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4361    1.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8986    0.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2224   -0.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0878    0.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8146    1.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9198    2.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7517    3.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0342    4.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4156    4.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6669    4.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7355    5.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8599    1.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7841    2.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9116    2.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7880    3.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5995    4.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0634    4.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6811    3.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1277    5.1180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0450    1.5859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3210    2.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3924    2.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3690    3.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5886    0.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9342   -0.0181    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
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  4 14  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 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
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 17 29  1  0  0  0  0
 23 29  1  0  0  0  0
 18 30  2  0  0  0  0
 10 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
  8 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 37  1  4  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 36 44  1  0  0  0  0
 44 45  1  0  0  0  0
  6 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 36 48  1  0  0  0  0
  5 48  1  0  0  0  0
 48 49  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0149118

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCOC1C2C3CC4(OC5=C(C(O)=C6C(OC(C)(C)C7=CC=C(C)C=C67)=C5C(C)(C)C=C)C(=O)C14)C(CC=C(C)C(O)=O)(OC3(C)C)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H46O9/c1-11-36(5,6)28-32-24(21-17-19(3)13-14-22(21)37(7,8)47-32)29(41)26-30(42)27-31(46-12-2)25-23-18-40(27,48-33(26)28)39(34(25)43,49-38(23,9)10)16-15-20(4)35(44)45/h11,13-15,17,23,25,27,31,41H,1,12,16,18H2,2-10H3,(H,44,45)

> <INCHI_KEY>
RDIFLTVNVMLNER-UHFFFAOYSA-N

> <FORMULA>
C40H46O9

> <MOLECULAR_WEIGHT>
670.799

> <EXACT_MASS>
670.314183061

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
73.72105037934762

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[11-ethoxy-15-hydroxy-6,6,19,23,23-pentamethyl-26-(2-methylbut-3-en-2-yl)-9,13-dioxo-2,7,24-trioxaheptacyclo[12.12.0.0³,⁸.0³,¹².0⁵,¹⁰.0¹⁶,²⁵.0¹⁷,²²]hexacosa-1(14),15,17,19,21,25-hexaen-8-yl]-2-methylbut-2-enoic acid

> <ALOGPS_LOGP>
5.62

> <JCHEM_LOGP>
7.586976595333335

> <ALOGPS_LOGS>
-6.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.332980868876088

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6739891217708767

> <JCHEM_PKA_STRONGEST_BASIC>
-3.841859813408234

> <JCHEM_POLAR_SURFACE_AREA>
128.59

> <JCHEM_REFRACTIVITY>
184.44720000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.17e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[11-ethoxy-15-hydroxy-6,6,19,23,23-pentamethyl-26-(2-methylbut-3-en-2-yl)-9,13-dioxo-2,7,24-trioxaheptacyclo[12.12.0.0³,⁸.0³,¹².0⁵,¹⁰.0¹⁶,²⁵.0¹⁷,²²]hexacosa-1(14),15,17,19,21,25-hexaen-8-yl]-2-methylbut-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0       4.598  -3.874   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.165  -2.358   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.100  -1.049   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       5.298   0.559   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.320   1.810   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.837   3.575   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.898   4.686   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.181   3.094   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.601   3.889   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       8.180   3.858   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.690   2.405   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.683   1.177   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.143  -0.341   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.241   1.835   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.204   2.121   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      10.461   0.546   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      11.207   3.289   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.697   4.742   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      11.700   5.910   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      13.214   5.625   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.619   7.199   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.740   6.215   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.724   4.172   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.237   3.887   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.747   2.434   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.744   1.266   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.348  -0.205   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.231   1.551   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.721   3.004   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.184   5.027   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.870   6.765   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.531   7.776   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.109   7.865   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.711   8.478   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.840  10.060   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.472   2.530   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.330   4.496   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.702   5.425   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.471   7.090   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.986   7.872   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.118   8.018   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -1.271   7.355   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       0.238   9.554   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       1.951   2.960   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       2.466   4.400   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.732   4.157   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.555   6.325   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.965   1.039   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       1.744  -0.034   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   14                                                  
CONECT    5    4    6   48                                                  
CONECT    6    5    7   45                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   14   36                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   30                                                  
CONECT   11   10   12   15                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    4    8                                                  
CONECT   15   11   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   29                                                  
CONECT   18   17   19   30                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   17   23                                                  
CONECT   30   18   10   31                                                  
CONECT   31   30   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31   35                                                       
CONECT   35   34                                                            
CONECT   36    8   37   44   48                                             
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   36   45                                                       
CONECT   45   44    6   46   47                                             
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   36    5   49                                                  
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  110    0
END

View in JSmol

Synonyms

Value	Source
4-[11-Ethoxy-15-hydroxy-6,6,19,23,23-pentamethyl-26-(2-methylbut-3-en-2-yl)-9,13-dioxo-2,7,24-trioxaheptacyclo[12.12.0.0,.0,.0,.0,.0,]hexacosa-1(14),15,17(22),18,20,25-hexaen-8-yl]-2-methylbut-2-enoate	Generator
4-[11-Ethoxy-15-hydroxy-6,6,19,23,23-pentamethyl-26-(2-methylbut-3-en-2-yl)-9,13-dioxo-2,7,24-trioxaheptacyclo[12.12.0.0³,⁸.0³,¹².0⁵,¹⁰.0¹⁶,²⁵.0¹⁷,²²]hexacosa-1(14),15,17(22),18,20,25-hexaen-8-yl]-2-methylbut-2-enoate	Generator

Chemical Formula

C₄₀H₄₆O₉

Average Mass

670.7990 Da

Monoisotopic Mass

670.31418 Da

IUPAC Name

4-[11-ethoxy-15-hydroxy-6,6,19,23,23-pentamethyl-26-(2-methylbut-3-en-2-yl)-9,13-dioxo-2,7,24-trioxaheptacyclo[12.12.0.0³,⁸.0³,¹².0⁵,¹⁰.0¹⁶,²⁵.0¹⁷,²²]hexacosa-1(14),15,17,19,21,25-hexaen-8-yl]-2-methylbut-2-enoic acid

Traditional Name

4-[11-ethoxy-15-hydroxy-6,6,19,23,23-pentamethyl-26-(2-methylbut-3-en-2-yl)-9,13-dioxo-2,7,24-trioxaheptacyclo[12.12.0.0³,⁸.0³,¹².0⁵,¹⁰.0¹⁶,²⁵.0¹⁷,²²]hexacosa-1(14),15,17,19,21,25-hexaen-8-yl]-2-methylbut-2-enoic acid

CAS Registry Number

Not Available

SMILES

CCOC1C2C3CC4(OC5=C(C(O)=C6C(OC(C)(C)C7=CC=C(C)C=C67)=C5C(C)(C)C=C)C(=O)C14)C(CC=C(C)C(O)=O)(OC3(C)C)C2=O

InChI Identifier

InChI=1S/C40H46O9/c1-11-36(5,6)28-32-24(21-17-19(3)13-14-22(21)37(7,8)47-32)29(41)26-30(42)27-31(46-12-2)25-23-18-40(27,48-33(26)28)39(34(25)43,49-38(23,9)10)16-15-20(4)35(44)45/h11,13-15,17,23,25,27,31,41H,1,12,16,18H2,2-10H3,(H,44,45)

InChI Key

RDIFLTVNVMLNER-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
Garcinia gaudichaudii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranoxanthones. These are organic aromatic compounds containing a pyran or a hydrogenated derivative fused to a xanthone ring system.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Pyranoxanthones

Alternative Parents

Substituents

Pyranoxanthone
Pyranochromene
Chromone
Aromatic monoterpenoid
Monoterpenoid
2-benzopyran
Aryl alkyl ketone
Aryl ketone
Alkyl aryl ether
Benzenoid
Oxane
Vinylogous acid
Ketone
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Organic oxide
Carbonyl group
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	5.62	ALOGPS
logP	7.59	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	3.67	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	128.59 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	184.45 m³·mol⁻¹	ChemAxon
Polarizability	73.72 Å³	ChemAxon
Number of Rings	7	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 4-[11-ethoxy-15-hydroxy-6,6,19,23,23-pentamethyl-26-(2-methylbut-3-en-2-yl)-9,13-dioxo-2,7,24-trioxaheptacyclo[12.12.0.0³,⁸.0³,¹².0⁵,¹⁰.0¹⁶,²⁵.0¹⁷,²²]hexacosa-1(26),14,16(25),17,19,21-hexaen-8-yl]-2-methylbut-2-enoic acid (NP0149118)

MOL for NP0149118 (4-[11-ethoxy-15-hydroxy-6,6,19,23,23-pentamethyl-26-(2-methylbut-3-en-2-yl)-9,13-dioxo-2,7,24-trioxaheptacyclo[12.12.0.0³,⁸.0³,¹².0⁵,¹⁰.0¹⁶,²⁵.0¹⁷,²²]hexacosa-1(26),14,16(25),17,19,21-hexaen-8-yl]-2-methylbut-2-enoic acid)

3D MOL for NP0149118 (4-[11-ethoxy-15-hydroxy-6,6,19,23,23-pentamethyl-26-(2-methylbut-3-en-2-yl)-9,13-dioxo-2,7,24-trioxaheptacyclo[12.12.0.0³,⁸.0³,¹².0⁵,¹⁰.0¹⁶,²⁵.0¹⁷,²²]hexacosa-1(26),14,16(25),17,19,21-hexaen-8-yl]-2-methylbut-2-enoic acid)

3D SDF for NP0149118 (4-[11-ethoxy-15-hydroxy-6,6,19,23,23-pentamethyl-26-(2-methylbut-3-en-2-yl)-9,13-dioxo-2,7,24-trioxaheptacyclo[12.12.0.0³,⁸.0³,¹².0⁵,¹⁰.0¹⁶,²⁵.0¹⁷,²²]hexacosa-1(26),14,16(25),17,19,21-hexaen-8-yl]-2-methylbut-2-enoic acid)

3D-SDF for NP0149118 (4-[11-ethoxy-15-hydroxy-6,6,19,23,23-pentamethyl-26-(2-methylbut-3-en-2-yl)-9,13-dioxo-2,7,24-trioxaheptacyclo[12.12.0.0³,⁸.0³,¹².0⁵,¹⁰.0¹⁶,²⁵.0¹⁷,²²]hexacosa-1(26),14,16(25),17,19,21-hexaen-8-yl]-2-methylbut-2-enoic acid)

PDB for NP0149118 (4-[11-ethoxy-15-hydroxy-6,6,19,23,23-pentamethyl-26-(2-methylbut-3-en-2-yl)-9,13-dioxo-2,7,24-trioxaheptacyclo[12.12.0.0³,⁸.0³,¹².0⁵,¹⁰.0¹⁶,²⁵.0¹⁷,²²]hexacosa-1(26),14,16(25),17,19,21-hexaen-8-yl]-2-methylbut-2-enoic acid)

3D PDB for NP0149118 (4-[11-ethoxy-15-hydroxy-6,6,19,23,23-pentamethyl-26-(2-methylbut-3-en-2-yl)-9,13-dioxo-2,7,24-trioxaheptacyclo[12.12.0.0³,⁸.0³,¹².0⁵,¹⁰.0¹⁶,²⁵.0¹⁷,²²]hexacosa-1(26),14,16(25),17,19,21-hexaen-8-yl]-2-methylbut-2-enoic acid)

SMILES for NP0149118 (4-[11-ethoxy-15-hydroxy-6,6,19,23,23-pentamethyl-26-(2-methylbut-3-en-2-yl)-9,13-dioxo-2,7,24-trioxaheptacyclo[12.12.0.0³,⁸.0³,¹².0⁵,¹⁰.0¹⁶,²⁵.0¹⁷,²²]hexacosa-1(26),14,16(25),17,19,21-hexaen-8-yl]-2-methylbut-2-enoic acid)

INCHI for NP0149118 (4-[11-ethoxy-15-hydroxy-6,6,19,23,23-pentamethyl-26-(2-methylbut-3-en-2-yl)-9,13-dioxo-2,7,24-trioxaheptacyclo[12.12.0.0³,⁸.0³,¹².0⁵,¹⁰.0¹⁶,²⁵.0¹⁷,²²]hexacosa-1(26),14,16(25),17,19,21-hexaen-8-yl]-2-methylbut-2-enoic acid)

Structure for NP0149118 (4-[11-ethoxy-15-hydroxy-6,6,19,23,23-pentamethyl-26-(2-methylbut-3-en-2-yl)-9,13-dioxo-2,7,24-trioxaheptacyclo[12.12.0.0³,⁸.0³,¹².0⁵,¹⁰.0¹⁶,²⁵.0¹⁷,²²]hexacosa-1(26),14,16(25),17,19,21-hexaen-8-yl]-2-methylbut-2-enoic acid)

3D Structure for NP0149118 (4-[11-ethoxy-15-hydroxy-6,6,19,23,23-pentamethyl-26-(2-methylbut-3-en-2-yl)-9,13-dioxo-2,7,24-trioxaheptacyclo[12.12.0.0³,⁸.0³,¹².0⁵,¹⁰.0¹⁶,²⁵.0¹⁷,²²]hexacosa-1(26),14,16(25),17,19,21-hexaen-8-yl]-2-methylbut-2-enoic acid)