NP-MRD: Showing NP-Card for 8,14,15-trihydroxy-4-(4-hydroxyphenyl)-3,11-dioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-6-one (NP0309859)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-11 04:44:22 UTC

Updated at

2022-09-11 04:44:22 UTC

NP-MRD ID

NP0309859

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8,14,15-trihydroxy-4-(4-hydroxyphenyl)-3,11-dioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-6-one

Description

CHEMBL4129608 belongs to the class of organic compounds known as furanoflavonoids and dihydrofuranoflavonoids. These are flavonoids possessing a furan (or dihydrofuran) ring fused to the benzopyran moiety of the flavonoid skeleton. 8,14,15-trihydroxy-4-(4-hydroxyphenyl)-3,11-dioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-6-one is found in Anastatica hierochuntica. Based on a literature review very few articles have been published on CHEMBL4129608.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112206442D          

 28 32  0  0  0  0            999 V2000
    5.0680   -0.6272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4274   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5574    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9168    1.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0467    2.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4061    2.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5360    3.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3065    3.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4364    4.4860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9471    3.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8172    2.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1463    0.9324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0163    0.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6569   -0.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5270   -1.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1676   -1.7368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7565   -1.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1159   -0.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3009   -1.1201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9272   -0.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1305   -0.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0822    0.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8789    0.8412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5018    1.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2891    2.0067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2984    0.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5111    0.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2458   -0.1772    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  2 14  1  0  0  0  0
 14 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
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 20 27  2  0  0  0  0
 27 28  1  0  0  0  0
 13 28  1  0  0  0  0
 18 28  2  0  0  0  0
M  END

     RDKit          3D

 42 46  0  0  0  0  0  0  0  0999 V2000
    1.7297   -4.0580    1.0581 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4192   -2.9597    0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3630   -1.8416    0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7612   -0.6015    0.9222 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6265    0.5351    0.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5618    0.9845    1.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3939    2.0549    1.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3141    2.7122   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1535    3.7721   -0.2613 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3641    2.2532   -0.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5352    1.1842   -0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4168   -0.4016    0.5930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4380   -1.4415    0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0239   -2.7512    0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7934   -3.7877   -0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3667   -5.0735   -0.2307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1269   -3.5413   -0.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5800   -2.2298   -0.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7612   -1.6920   -0.7639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7597   -0.4000   -0.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7097    0.6070   -0.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4294    1.9305   -0.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4173    2.9253   -0.6449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1552    2.2628   -0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8826    3.6045    0.1644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1922    1.2866    0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4948   -0.0341   -0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7512   -1.1937   -0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4431   -1.7247   -0.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3448   -2.0038    0.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7963   -0.7748    2.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6938    0.5185    2.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1385    2.4042    1.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8048    4.7015    0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3194    2.7888   -1.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8239    0.8938   -1.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4795   -5.5224   -0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8081   -4.3134   -0.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7054    0.3478   -1.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3476    2.6793   -0.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5860    4.3204    0.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2017    1.5788    0.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
  8  7  2  0
  7  6  1  0
  6  5  2  0
  5 11  1  0
 11 10  2  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  0
  2 14  1  0
 14 13  2  0
 13 12  1  0
 13 28  1  0
 28 18  2  0
 18 19  1  0
 19 20  1  0
 20 27  2  0
 27 26  1  0
 26 24  2  0
 24 25  1  0
 24 22  1  0
 22 23  1  0
 22 21  2  0
 18 17  1  0
 17 15  2  0
 15 16  1  0
 10  8  1  0
 12  4  1  0
 27 28  1  0
 15 14  1  0
 21 20  1  0
  9 34  1  0
  7 33  1  0
  6 32  1  0
 11 36  1  0
 10 35  1  0
  4 31  1  1
  3 29  1  0
  3 30  1  0
 26 42  1  0
 25 41  1  0
 23 40  1  0
 21 39  1  0
 17 38  1  0
 16 37  1  0
M  END


  Mrv1652309112206442D          

 28 32  0  0  0  0            999 V2000
    5.0680   -0.6272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4274   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5574    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9168    1.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0467    2.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4061    2.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5360    3.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3065    3.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4364    4.4860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9471    3.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8172    2.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1463    0.9324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0163    0.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6569   -0.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5270   -1.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1676   -1.7368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7565   -1.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1159   -0.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3009   -1.1201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9272   -0.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1305   -0.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0822    0.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8789    0.8412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5018    1.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2891    2.0067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2984    0.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5111    0.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2458   -0.1772    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  2 14  1  0  0  0  0
 14 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
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 20 27  2  0  0  0  0
 27 28  1  0  0  0  0
 13 28  1  0  0  0  0
 18 28  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0309859

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC=C(C=C1)C1CC(=O)C2=C(O1)C1=C(OC3=C1C=C(O)C(O)=C3)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C21H14O7/c22-10-3-1-9(2-4-10)16-7-14(25)20-15(26)8-18-19(21(20)28-16)11-5-12(23)13(24)6-17(11)27-18/h1-6,8,16,22-24,26H,7H2

> <INCHI_KEY>
ZXWMKYBQWBZFAK-UHFFFAOYSA-N

> <FORMULA>
C21H14O7

> <MOLECULAR_WEIGHT>
378.336

> <EXACT_MASS>
378.073952791

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
37.95757494653584

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8,14,15-trihydroxy-4-(4-hydroxyphenyl)-3,11-dioxatetracyclo[8.7.0.0^{2,7}.0^{12,17}]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-6-one

> <JCHEM_LOGP>
3.7095440096666663

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.381677599965126

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.731920675175719

> <JCHEM_PKA_STRONGEST_BASIC>
-2.845256604267165

> <JCHEM_POLAR_SURFACE_AREA>
120.36000000000001

> <JCHEM_REFRACTIVITY>
98.4395

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
8,14,15-trihydroxy-4-(4-hydroxyphenyl)-3,11-dioxatetracyclo[8.7.0.0^{2,7}.0^{12,17}]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-6-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  O   UNK     0       9.460  -1.171   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       8.265  -0.200   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.507   1.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.311   2.291   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.554   3.812   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.358   4.782   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.601   6.303   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.039   6.853   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.281   8.374   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       9.235   5.883   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.992   4.362   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.873   1.740   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.630   0.220   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.826  -0.751   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.584  -2.272   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.780  -3.242   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.145  -2.822   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.950  -1.852   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.428  -2.091   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.731  -0.718   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.244  -0.318   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.153   1.170   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.641   1.570   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.937   2.258   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.540   3.746   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.424   1.858   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.821   0.370   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.192  -0.331   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   12                                                  
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10    5                                                       
CONECT   12    4   13                                                       
CONECT   13   12   14   28                                                  
CONECT   14   13    2   15                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   28                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   27                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   20   28                                                  
CONECT   28   27   13   18                                                  
MASTER        0    0    0    0    0    0    0    0   28    0   64    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₁₄O₇

Average Mass

378.3360 Da

Monoisotopic Mass

378.07395 Da

IUPAC Name

8,14,15-trihydroxy-4-(4-hydroxyphenyl)-3,11-dioxatetracyclo[8.7.0.0^{2,7}.0^{12,17}]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-6-one

Traditional Name

8,14,15-trihydroxy-4-(4-hydroxyphenyl)-3,11-dioxatetracyclo[8.7.0.0^{2,7}.0^{12,17}]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-6-one

CAS Registry Number

Not Available

SMILES

OC1=CC=C(C=C1)C1CC(=O)C2=C(O1)C1=C(OC3=C1C=C(O)C(O)=C3)C=C2O

InChI Identifier

InChI=1S/C21H14O7/c22-10-3-1-9(2-4-10)16-7-14(25)20-15(26)8-18-19(21(20)28-16)11-5-12(23)13(24)6-17(11)27-18/h1-6,8,16,22-24,26H,7H2

InChI Key

ZXWMKYBQWBZFAK-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
Anastatica hierochuntica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furanoflavonoids and dihydrofuranoflavonoids. These are flavonoids possessing a furan (or dihydrofuran) ring fused to the benzopyran moiety of the flavonoid skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Furanoflavonoids and dihydrofuranoflavonoids

Direct Parent

Furanoflavonoids and dihydrofuranoflavonoids

Alternative Parents

Substituents

Furanoflavonoid or dihydroflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Hydroxyflavonoid
Flavanone
Flavan
Dibenzofuran
Chromone
Chromane
Benzopyran
1-benzopyran
Benzofuran
Aryl ketone
Aryl alkyl ketone
Phenol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Vinylogous acid
Furan
Ketone
Polyol
Organoheterocyclic compound
Oxacycle
Ether
Organooxygen compound
Organic oxide
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	3.71	ChemAxon
pKa (Strongest Acidic)	7.73	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	120.36 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	98.44 m³·mol⁻¹	ChemAxon
Polarizability	37.96 Å³	ChemAxon
Number of Rings	5	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

90627351

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

56661109

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 8,14,15-trihydroxy-4-(4-hydroxyphenyl)-3,11-dioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-6-one (NP0309859)

MOL for NP0309859 (8,14,15-trihydroxy-4-(4-hydroxyphenyl)-3,11-dioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-6-one)

3D MOL for NP0309859 (8,14,15-trihydroxy-4-(4-hydroxyphenyl)-3,11-dioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-6-one)

3D SDF for NP0309859 (8,14,15-trihydroxy-4-(4-hydroxyphenyl)-3,11-dioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-6-one)

3D-SDF for NP0309859 (8,14,15-trihydroxy-4-(4-hydroxyphenyl)-3,11-dioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-6-one)

PDB for NP0309859 (8,14,15-trihydroxy-4-(4-hydroxyphenyl)-3,11-dioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-6-one)

3D PDB for NP0309859 (8,14,15-trihydroxy-4-(4-hydroxyphenyl)-3,11-dioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-6-one)

SMILES for NP0309859 (8,14,15-trihydroxy-4-(4-hydroxyphenyl)-3,11-dioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-6-one)

INCHI for NP0309859 (8,14,15-trihydroxy-4-(4-hydroxyphenyl)-3,11-dioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-6-one)

Structure for NP0309859 (8,14,15-trihydroxy-4-(4-hydroxyphenyl)-3,11-dioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-6-one)

3D Structure for NP0309859 (8,14,15-trihydroxy-4-(4-hydroxyphenyl)-3,11-dioxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁷]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-6-one)