NP-MRD: Showing NP-Card for (1r,5s,13r)-1,9,17,19-tetrahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaen-21-one (NP0254998)

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Record Information

Version

2.0

Created at

2022-09-07 19:20:03 UTC

Updated at

2022-09-07 19:20:03 UTC

NP-MRD ID

NP0254998

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,5s,13r)-1,9,17,19-tetrahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaen-21-one

Description

(1R,5S,13R)-1,9,17,19-tetrahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁵,²⁰]Henicosa-2(11),3(8),9,15,17,19-hexaen-21-one belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''. (1r,5s,13r)-1,9,17,19-tetrahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaen-21-one is found in Daphne odora. Based on a literature review very few articles have been published on (1R,5S,13R)-1,9,17,19-tetrahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁵,²⁰]Henicosa-2(11),3(8),9,15,17,19-hexaen-21-one.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309072221202D          

 40 46  0  0  1  0            999 V2000
   -1.3993    1.4418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8259    0.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6508    0.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0489    1.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6223    2.1808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8738    1.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3004    0.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1253    0.8015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9023    0.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0774    0.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6793   -0.6765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8544   -0.6930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2049   -1.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7334   -2.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0840   -2.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9060   -2.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2565   -3.6803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3775   -2.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0270   -1.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3147   -1.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5545   -0.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1923   -1.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8693   -0.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6161   -1.2260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7994   -0.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0526    0.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6244   -0.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278    0.0131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9296    0.6708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0173    1.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6597    1.5906    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5899    2.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1570    2.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2268    3.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4501    4.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3803    4.8788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1970    3.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2668    2.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4065    1.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4764    0.4181    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  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 13 19  1  0  0  0  0
 12 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
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
  2 28  1  0  0  0  0
 12 28  1  0  0  0  0
 28 29  1  1  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 32 38  1  0  0  0  0
 31 39  1  0  0  0  0
 39 40  1  0  0  0  0
 25 40  1  0  0  0  0
M  END


  Mrv1652309072221202D          

 40 46  0  0  1  0            999 V2000
   -1.3993    1.4418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8259    0.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6508    0.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0489    1.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6223    2.1808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8738    1.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3004    0.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1253    0.8015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9023    0.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0774    0.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6793   -0.6765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8544   -0.6930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2049   -1.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7334   -2.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0840   -2.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9060   -2.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2565   -3.6803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3775   -2.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0270   -1.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3147   -1.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5545   -0.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1923   -1.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8693   -0.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6161   -1.2260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7994   -0.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0526    0.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6244   -0.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278    0.0131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9296    0.6708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0173    1.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6597    1.5906    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5899    2.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1570    2.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2268    3.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4501    4.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3803    4.8788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1970    3.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2668    2.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4065    1.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4764    0.4181    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  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 13 19  1  0  0  0  0
 12 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
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
  2 28  1  0  0  0  0
 12 28  1  0  0  0  0
 28 29  1  1  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 32 38  1  0  0  0  0
 31 39  1  0  0  0  0
 39 40  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0254998

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC=C(C=C1)[C@@H]1CCC2=C(O)C=C3O[C@@]4(OC5=CC(O)=CC(O)=C5C(=O)[C@]4(O)C3=C2O1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H22O10/c31-16-5-1-14(2-6-16)22-10-9-19-20(34)13-24-26(27(19)38-22)29(37)28(36)25-21(35)11-18(33)12-23(25)39-30(29,40-24)15-3-7-17(32)8-4-15/h1-8,11-13,22,31-35,37H,9-10H2/t22-,29+,30-/m0/s1

> <INCHI_KEY>
KVPJDVHJFGPPAB-KBTGMKBMSA-N

> <FORMULA>
C30H22O10

> <MOLECULAR_WEIGHT>
542.496

> <EXACT_MASS>
542.121296908

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
52.70870035134831

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,5S,13R)-1,9,17,19-tetrahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.8.0.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2,8,10,15,17,19-hexaen-21-one

> <JCHEM_LOGP>
5.595497849333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.826086726158882

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.657460828985427

> <JCHEM_PKA_STRONGEST_BASIC>
-4.6925934669881535

> <JCHEM_POLAR_SURFACE_AREA>
166.14

> <JCHEM_REFRACTIVITY>
139.4929

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,5S,13R)-1,9,17,19-tetrahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.8.0.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2,8,10,15,17,19-hexaen-21-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  O   UNK     0      -2.612   2.691   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -3.408   1.373   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.948   1.404   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.691   2.753   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.895   4.071   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -7.231   2.783   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.028   1.465   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -9.567   1.496   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -7.284   0.117   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.745   0.086   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -5.001  -1.263   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -3.462  -1.294   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.116  -2.688   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.236  -3.951   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.890  -5.345   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.425  -5.476   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -6.079  -6.870   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -6.305  -4.212   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.650  -2.818   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.454  -2.458   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.035  -1.860   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.359  -2.514   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.623  -1.634   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.017  -2.289   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.492  -0.100   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.098   0.555   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.166  -0.326   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.665   0.025   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.735   1.252   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -0.032   2.089   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.231   2.969   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.101   4.504   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.293   5.158   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.423   6.692   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.840   7.573   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.710   9.107   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       2.234   6.918   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.365   5.384   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.626   2.315   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.756   0.780   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   28                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9    3   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   20   28                                             
CONECT   13   12   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   13                                                       
CONECT   20   12   21                                                       
CONECT   21   20   22   27                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   40                                                  
CONECT   26   25   27   30                                                  
CONECT   27   26   21   28                                                  
CONECT   28   27    2   12   29                                             
CONECT   29   28                                                            
CONECT   30   26   31                                                       
CONECT   31   30   32   39                                                  
CONECT   32   31   33   38                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   32                                                       
CONECT   39   31   40                                                       
CONECT   40   39   25                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₂₂O₁₀

Average Mass

542.4960 Da

Monoisotopic Mass

542.12130 Da

IUPAC Name

(1R,5S,13R)-1,9,17,19-tetrahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.8.0.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2,8,10,15,17,19-hexaen-21-one

Traditional Name

(1R,5S,13R)-1,9,17,19-tetrahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.8.0.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2,8,10,15,17,19-hexaen-21-one

CAS Registry Number

Not Available

SMILES

OC1=CC=C(C=C1)[C@@H]1CCC2=C(O)C=C3O[C@@]4(OC5=CC(O)=CC(O)=C5C(=O)[C@]4(O)C3=C2O1)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C30H22O10/c31-16-5-1-14(2-6-16)22-10-9-19-20(34)13-24-26(27(19)38-22)29(37)28(36)25-21(35)11-18(33)12-23(25)39-30(29,40-24)15-3-7-17(32)8-4-15/h1-8,11-13,22,31-35,37H,9-10H2/t22-,29+,30-/m0/s1

InChI Key

KVPJDVHJFGPPAB-KBTGMKBMSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Daphne odora	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biflavonoids and polyflavonoids. These are organic compounds containing at least two flavan/flavone units. These units are usually linked through CC or C-O-C bonds. Some examples include C2-O-C3, C2-O-C4, C3'-C3''', and C6-C8''.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Biflavonoids and polyflavonoids

Direct Parent

Biflavonoids and polyflavonoids

Alternative Parents

Substituents

Bi- and polyflavonoid skeleton
Coumaronochromone
3-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavanone
Hydroxyflavonoid
Isoflavanol
Isoflavanone
Neolignan skeleton
Coumaronochromene
Flavan
Isoflavan
Isoflavonoid
Chromone
Chromane
Benzopyran
1-benzopyran
Coumaran
Furopyran
Aryl alkyl ketone
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Ketal
Alkyl aryl ether
Phenol
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Pyran
Vinylogous acid
Tertiary alcohol
Furan
Ketone
Ether
Organoheterocyclic compound
Polyol
Oxacycle
Acetal
Organooxygen compound
Alcohol
Organic oxide
Hydrocarbon derivative
Organic oxygen 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	5.6	ChemAxon
pKa (Strongest Acidic)	7.66	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	166.14 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	139.49 m³·mol⁻¹	ChemAxon
Polarizability	52.71 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	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

162938069

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,5s,13r)-1,9,17,19-tetrahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaen-21-one (NP0254998)

MOL for NP0254998 ((1r,5s,13r)-1,9,17,19-tetrahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaen-21-one)

3D MOL for NP0254998 ((1r,5s,13r)-1,9,17,19-tetrahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaen-21-one)

3D SDF for NP0254998 ((1r,5s,13r)-1,9,17,19-tetrahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaen-21-one)

3D-SDF for NP0254998 ((1r,5s,13r)-1,9,17,19-tetrahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaen-21-one)

PDB for NP0254998 ((1r,5s,13r)-1,9,17,19-tetrahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaen-21-one)

3D PDB for NP0254998 ((1r,5s,13r)-1,9,17,19-tetrahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaen-21-one)

SMILES for NP0254998 ((1r,5s,13r)-1,9,17,19-tetrahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaen-21-one)

INCHI for NP0254998 ((1r,5s,13r)-1,9,17,19-tetrahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaen-21-one)

Structure for NP0254998 ((1r,5s,13r)-1,9,17,19-tetrahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaen-21-one)

3D Structure for NP0254998 ((1r,5s,13r)-1,9,17,19-tetrahydroxy-5,13-bis(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.8.0.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2,8,10,15,17,19-hexaen-21-one)