NP-MRD: Showing NP-Card for (2z)-4-[(1s,2s,8s,11r,12s,19s,21r,25s)-14,25-dihydroxy-8,23,23-trimethyl-5-(3-methylbut-2-en-1-yl)-16,20-dioxo-11-(prop-1-en-2-yl)-3,7,22-trioxaheptacyclo[17.4.1.1⁸,¹².0²,¹⁷.0²,²¹.0⁴,¹⁵.0⁶,¹³]pentacosa-4(15),5,13,17-tetraen-21-yl]-2-methylbut-2-enoic acid (NP0324462)

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Record Information

Version

2.0

Created at

2022-09-12 04:33:24 UTC

Updated at

2022-09-12 04:33:24 UTC

NP-MRD ID

NP0324462

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2z)-4-[(1s,2s,8s,11r,12s,19s,21r,25s)-14,25-dihydroxy-8,23,23-trimethyl-5-(3-methylbut-2-en-1-yl)-16,20-dioxo-11-(prop-1-en-2-yl)-3,7,22-trioxaheptacyclo[17.4.1.1⁸,¹².0²,¹⁷.0²,²¹.0⁴,¹⁵.0⁶,¹³]pentacosa-4(15),5,13,17-tetraen-21-yl]-2-methylbut-2-enoic acid

Description

(2Z)-4-[(1S,2S,8S,11R,12S,19S,21R,25S)-14,25-dihydroxy-8,23,23-trimethyl-5-(3-methylbut-2-en-1-yl)-16,20-dioxo-11-(prop-1-en-2-yl)-3,7,22-trioxaheptacyclo[17.4.1.1⁸,¹².0²,¹⁷.0²,²¹.0⁴,¹⁵.0⁶,¹³]Pentacosa-4(15),5,13,17-tetraen-21-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. (2z)-4-[(1s,2s,8s,11r,12s,19s,21r,25s)-14,25-dihydroxy-8,23,23-trimethyl-5-(3-methylbut-2-en-1-yl)-16,20-dioxo-11-(prop-1-en-2-yl)-3,7,22-trioxaheptacyclo[17.4.1.1⁸,¹².0²,¹⁷.0²,²¹.0⁴,¹⁵.0⁶,¹³]pentacosa-4(15),5,13,17-tetraen-21-yl]-2-methylbut-2-enoic acid is found in Garcinia hanburyi. Based on a literature review very few articles have been published on (2Z)-4-[(1S,2S,8S,11R,12S,19S,21R,25S)-14,25-dihydroxy-8,23,23-trimethyl-5-(3-methylbut-2-en-1-yl)-16,20-dioxo-11-(prop-1-en-2-yl)-3,7,22-trioxaheptacyclo[17.4.1.1⁸,¹².0²,¹⁷.0²,²¹.0⁴,¹⁵.0⁶,¹³]Pentacosa-4(15),5,13,17-tetraen-21-yl]-2-methylbut-2-enoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122206332D          

 47 53  0  0  1  0            999 V2000
    8.2485   -2.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4278   -1.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2848   -2.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9855   -1.1699    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1496   -0.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    0.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5111    0.7645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7675    1.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7098    0.5680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2822   -0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5019    0.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3369   -0.7973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0645   -0.3047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  1  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  6  0  0  0
  7  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
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  4 22  1  0  0  0  0
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 27 46  1  0  0  0  0
 31 46  1  0  0  0  0
 46 47  1  1  0  0  0
 17 47  1  0  0  0  0
M  END

     RDKit          3D

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 17 11  2  0
 27 46  1  0
 21 10  2  0
 25 18  1  0
 23  7  1  0
 36 46  1  0
 32 31  1  0
 15 64  1  0
 15 65  1  0
 15 66  1  0
 16 67  1  0
 16 68  1  0
 16 69  1  0
 13 63  1  0
 12 61  1  0
 12 62  1  0
  8 58  1  0
  8 59  1  0
  8 60  1  0
  6 56  1  0
  6 57  1  0
  5 54  1  0
  5 55  1  0
  4 53  1  1
 22 71  1  1
 23 72  1  6
 24 73  1  0
 20 70  1  0
 31 78  1  6
 30 76  1  0
 30 77  1  0
 29 75  1  1
 28 74  1  0
 37 85  1  0
 37 86  1  0
 38 87  1  0
 40 88  1  0
 40 89  1  0
 40 90  1  0
 43 91  1  0
 33 79  1  0
 33 80  1  0
 33 81  1  0
 34 82  1  0
 34 83  1  0
 34 84  1  0
  3 50  1  0
  3 51  1  0
  3 52  1  0
  1 48  1  0
  1 49  1  0
M  END


  Mrv1652309122206332D          

 47 53  0  0  1  0            999 V2000
    8.2485   -2.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4278   -1.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2848   -2.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9855   -1.1699    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1496   -0.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    0.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5111    0.7645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7675    1.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7098    0.5680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2822   -0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4900    0.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5019    0.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8220    1.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3028    2.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5985    3.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4880    2.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8944   -0.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0909   -1.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8830   -1.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1831   -2.3555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4787   -0.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1842   -1.3664    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6140   -0.3418    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5026   -0.7438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5310   -1.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6678   -2.7777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7472   -1.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3074   -2.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5511   -1.9706    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8040   -1.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7876   -0.2352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1961    0.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4645    1.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3030    0.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6477   -0.2492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3397   -0.7708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7078    0.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2798    0.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9813    1.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4981    2.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1660    1.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6492    1.2349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8675    2.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8660   -1.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1206   -1.9369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3369   -0.7973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0645   -0.3047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  1  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  6  0  0  0
  7  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  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 10 21  1  0  0  0  0
 22 21  1  1  0  0  0
  4 22  1  0  0  0  0
 22 23  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  1  1  0  0  0
 18 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 29 28  1  1  0  0  0
 29 30  1  0  0  0  0
 31 30  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  1  0  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
 29 44  1  0  0  0  0
 44 45  2  0  0  0  0
 36 46  1  0  0  0  0
 27 46  1  0  0  0  0
 31 46  1  0  0  0  0
 46 47  1  1  0  0  0
 17 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0324462

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC1=C2O[C@@]3(C)CC[C@H]([C@H]([C@@H]3O)C2=C(O)C2=C1O[C@@]13[C@H]4C[C@@H](C=C1C2=O)C(=O)[C@]3(C\C=C(\C)C(O)=O)OC4(C)C)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C38H44O9/c1-17(2)9-10-22-30-26(25-21(18(3)4)12-13-36(8,45-30)33(25)42)29(40)27-28(39)23-15-20-16-24-35(6,7)47-37(32(20)41,14-11-19(5)34(43)44)38(23,24)46-31(22)27/h9,11,15,20-21,24-25,33,40,42H,3,10,12-14,16H2,1-2,4-8H3,(H,43,44)/b19-11-/t20-,21+,24+,25+,33+,36+,37+,38-/m1/s1

> <INCHI_KEY>
CNLRVNKFKWLFJE-LRMKSWRHSA-N

> <FORMULA>
C38H44O9

> <MOLECULAR_WEIGHT>
644.761

> <EXACT_MASS>
644.298532997

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
68.55753756580619

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-4-[(1S,2S,8S,11R,12S,19S,21R,25S)-14,25-dihydroxy-8,23,23-trimethyl-5-(3-methylbut-2-en-1-yl)-16,20-dioxo-11-(prop-1-en-2-yl)-3,7,22-trioxaheptacyclo[17.4.1.1^{8,12}.0^{2,17}.0^{2,21}.0^{4,15}.0^{6,13}]pentacosa-4(15),5,13,17-tetraen-21-yl]-2-methylbut-2-enoic acid

> <JCHEM_LOGP>
6.189230098666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.992078877737685

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.767355304791158

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4320502576125893

> <JCHEM_POLAR_SURFACE_AREA>
139.59

> <JCHEM_REFRACTIVITY>
176.50400000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-4-[(1S,2S,8S,11R,12S,19S,21R,25S)-14,25-dihydroxy-8,23,23-trimethyl-5-(3-methylbut-2-en-1-yl)-16,20-dioxo-11-(prop-1-en-2-yl)-3,7,22-trioxaheptacyclo[17.4.1.1^{8,12}.0^{2,17}.0^{2,21}.0^{4,15}.0^{6,13}]pentacosa-4(15),5,13,17-tetraen-21-yl]-2-methylbut-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      15.397  -5.191   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.732  -3.613   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.332  -3.863   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.906  -2.184   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.213  -0.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.338   0.629   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.021   1.427   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.499   3.009   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      12.525   1.060   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      11.727  -0.257   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.248   0.173   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.270   1.792   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.868   3.349   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.899   4.546   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.451   5.983   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.378   4.305   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.136  -0.892   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.503  -2.388   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.982  -2.818   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      11.542  -4.397   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      12.094  -1.752   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.411  -2.551   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.213  -0.638   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      15.871  -1.388   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.458  -3.586   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.713  -5.185   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.995  -2.973   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.174  -4.334   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.762  -3.678   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.234  -2.171   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.203  -0.439   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.099   0.704   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.600   2.461   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.432   1.188   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.076  -0.465   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.367  -1.439   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.054   0.506   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.122   1.835   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.565   3.270   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.530   4.471   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.043   3.506   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       3.079   2.305   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       3.486   4.941   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       3.483  -2.793   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       2.092  -3.616   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       6.229  -1.488   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       7.587  -0.569   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   22                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   23                                             
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   21                                                  
CONECT   11   10   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   11   18   47                                                  
CONECT   18   17   19   25                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   10   22                                                  
CONECT   22   21    4   23                                                  
CONECT   23   22    7   24                                                  
CONECT   24   23                                                            
CONECT   25   18   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   46                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   44                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   46                                                  
CONECT   32   31   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32   36                                                       
CONECT   36   35   37   44   46                                             
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   29   45                                                  
CONECT   45   44                                                            
CONECT   46   36   27   31   47                                             
CONECT   47   46   17                                                       
MASTER        0    0    0    0    0    0    0    0   47    0  106    0
END

View in JSmol

Synonyms

Value	Source
(2Z)-4-[(1S,2S,8S,11R,12S,19S,21R,25S)-14,25-Dihydroxy-8,23,23-trimethyl-5-(3-methylbut-2-en-1-yl)-16,20-dioxo-11-(prop-1-en-2-yl)-3,7,22-trioxaheptacyclo[17.4.1.1,.0,.0,.0,.0,]pentacosa-4(15),5,13,17-tetraen-21-yl]-2-methylbut-2-enoate	Generator

Chemical Formula

C₃₈H₄₄O₉

Average Mass

644.7610 Da

Monoisotopic Mass

644.29853 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)=CCC1=C2O[C@@]3(C)CC[C@H]([C@H]([C@@H]3O)C2=C(O)C2=C1O[C@@]13[C@H]4C[C@@H](C=C1C2=O)C(=O)[C@]3(C\C=C(\C)C(O)=O)OC4(C)C)C(C)=C

InChI Identifier

InChI=1S/C38H44O9/c1-17(2)9-10-22-30-26(25-21(18(3)4)12-13-36(8,45-30)33(25)42)29(40)27-28(39)23-15-20-16-24-35(6,7)47-37(32(20)41,14-11-19(5)34(43)44)38(23,24)46-31(22)27/h9,11,15,20-21,24-25,33,40,42H,3,10,12-14,16H2,1-2,4-8H3,(H,43,44)/b19-11-/t20-,21+,24+,25+,33+,36+,37+,38-/m1/s1

InChI Key

CNLRVNKFKWLFJE-LRMKSWRHSA-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 hanburyi	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
Aryl ketone
Alkyl aryl ether
Cyclohexenone
Oxepane
Benzenoid
Vinylogous acid
Cyclic alcohol
Tetrahydrofuran
Ketone
Secondary alcohol
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
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	6.19	ChemAxon
pKa (Strongest Acidic)	3.77	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	139.59 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	176.5 m³·mol⁻¹	ChemAxon
Polarizability	68.56 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

163003538

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

MOL for NP0324462 ((2z)-4-[(1s,2s,8s,11r,12s,19s,21r,25s)-14,25-dihydroxy-8,23,23-trimethyl-5-(3-methylbut-2-en-1-yl)-16,20-dioxo-11-(prop-1-en-2-yl)-3,7,22-trioxaheptacyclo[17.4.1.1⁸,¹².0²,¹⁷.0²,²¹.0⁴,¹⁵.0⁶,¹³]pentacosa-4(15),5,13,17-tetraen-21-yl]-2-methylbut-2-enoic acid)

3D MOL for NP0324462 ((2z)-4-[(1s,2s,8s,11r,12s,19s,21r,25s)-14,25-dihydroxy-8,23,23-trimethyl-5-(3-methylbut-2-en-1-yl)-16,20-dioxo-11-(prop-1-en-2-yl)-3,7,22-trioxaheptacyclo[17.4.1.1⁸,¹².0²,¹⁷.0²,²¹.0⁴,¹⁵.0⁶,¹³]pentacosa-4(15),5,13,17-tetraen-21-yl]-2-methylbut-2-enoic acid)

3D SDF for NP0324462 ((2z)-4-[(1s,2s,8s,11r,12s,19s,21r,25s)-14,25-dihydroxy-8,23,23-trimethyl-5-(3-methylbut-2-en-1-yl)-16,20-dioxo-11-(prop-1-en-2-yl)-3,7,22-trioxaheptacyclo[17.4.1.1⁸,¹².0²,¹⁷.0²,²¹.0⁴,¹⁵.0⁶,¹³]pentacosa-4(15),5,13,17-tetraen-21-yl]-2-methylbut-2-enoic acid)

3D-SDF for NP0324462 ((2z)-4-[(1s,2s,8s,11r,12s,19s,21r,25s)-14,25-dihydroxy-8,23,23-trimethyl-5-(3-methylbut-2-en-1-yl)-16,20-dioxo-11-(prop-1-en-2-yl)-3,7,22-trioxaheptacyclo[17.4.1.1⁸,¹².0²,¹⁷.0²,²¹.0⁴,¹⁵.0⁶,¹³]pentacosa-4(15),5,13,17-tetraen-21-yl]-2-methylbut-2-enoic acid)

PDB for NP0324462 ((2z)-4-[(1s,2s,8s,11r,12s,19s,21r,25s)-14,25-dihydroxy-8,23,23-trimethyl-5-(3-methylbut-2-en-1-yl)-16,20-dioxo-11-(prop-1-en-2-yl)-3,7,22-trioxaheptacyclo[17.4.1.1⁸,¹².0²,¹⁷.0²,²¹.0⁴,¹⁵.0⁶,¹³]pentacosa-4(15),5,13,17-tetraen-21-yl]-2-methylbut-2-enoic acid)

3D PDB for NP0324462 ((2z)-4-[(1s,2s,8s,11r,12s,19s,21r,25s)-14,25-dihydroxy-8,23,23-trimethyl-5-(3-methylbut-2-en-1-yl)-16,20-dioxo-11-(prop-1-en-2-yl)-3,7,22-trioxaheptacyclo[17.4.1.1⁸,¹².0²,¹⁷.0²,²¹.0⁴,¹⁵.0⁶,¹³]pentacosa-4(15),5,13,17-tetraen-21-yl]-2-methylbut-2-enoic acid)

SMILES for NP0324462 ((2z)-4-[(1s,2s,8s,11r,12s,19s,21r,25s)-14,25-dihydroxy-8,23,23-trimethyl-5-(3-methylbut-2-en-1-yl)-16,20-dioxo-11-(prop-1-en-2-yl)-3,7,22-trioxaheptacyclo[17.4.1.1⁸,¹².0²,¹⁷.0²,²¹.0⁴,¹⁵.0⁶,¹³]pentacosa-4(15),5,13,17-tetraen-21-yl]-2-methylbut-2-enoic acid)

INCHI for NP0324462 ((2z)-4-[(1s,2s,8s,11r,12s,19s,21r,25s)-14,25-dihydroxy-8,23,23-trimethyl-5-(3-methylbut-2-en-1-yl)-16,20-dioxo-11-(prop-1-en-2-yl)-3,7,22-trioxaheptacyclo[17.4.1.1⁸,¹².0²,¹⁷.0²,²¹.0⁴,¹⁵.0⁶,¹³]pentacosa-4(15),5,13,17-tetraen-21-yl]-2-methylbut-2-enoic acid)