NP-MRD: Showing NP-Card for tanariflavanone D (NP0028200)

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Record Information

Version

2.0

Created at

2021-06-19 20:09:28 UTC

Updated at

2021-06-29 23:54:49 UTC

NP-MRD ID

NP0028200

Secondary Accession Numbers

None

Natural Product Identification

Common Name

tanariflavanone D

Provided By

JEOL Database JEOL Logo

Description

tanariflavanone D is found in Macaranga tanarius, Macaranga tanarius (L.) Muell .Arg. and Paulownia tomentosa. tanariflavanone D was first documented in 2005 (Phommart, S., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122093D          

 60 62  0  0  0  0            999 V2000
   -1.0220   -0.9546    4.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2400   -0.4276    3.9454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7611    0.6417    3.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1921   -0.8784    3.7566 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0387    0.2532    4.0086 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5231   -1.4377    2.3681 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7058   -2.6831    2.0016 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0617   -3.1821    0.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2940   -4.0390    0.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3146   -2.8087   -0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5737   -3.0626   -1.9134 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4181   -1.9516   -2.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7756   -2.1517   -2.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3008   -3.4115   -2.7227 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6069   -1.0899   -3.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0872    0.1996   -3.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7274    0.4159   -2.9809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8901   -0.6562   -2.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4512   -0.4715   -2.4206 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2314    1.8043   -3.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0238    2.0294   -2.9803 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2547    2.9002   -3.1724 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6080    2.4146   -2.6588 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7783    2.1790   -1.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7465    2.3731   -0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9141    2.0073    1.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1212    1.4648    1.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3150    1.0313    2.8191 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1705    1.3282    0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3621    0.8092    1.0561 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0125    1.6799   -0.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9795    1.2256   -3.3982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0510   -0.6328    5.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6627   -1.7283    5.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1402    1.5408    3.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.9347    3.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7671    0.2911    1.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4578   -1.6359    4.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7518    0.5945    4.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5957   -1.6720    2.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3858   -0.6580    1.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3661   -2.4546    2.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8743   -3.4795    2.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4214   -4.5131   -0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2402   -4.8483    1.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1887   -3.4438    0.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5556   -2.1761   -0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3856   -3.1134   -2.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0272   -4.0460   -2.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3456    3.1817   -2.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2241    0.6391    2.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8397    1.5239   -1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 17  2  0  0  0  0
 10  8  2  0  0  0  0
 16 15  2  0  0  0  0
  8  7  1  0  0  0  0
 16 32  1  0  0  0  0
  8  9  1  0  0  0  0
 17 20  1  0  0  0  0
 23 24  1  0  0  0  0
 20 22  1  0  0  0  0
 24 31  2  0  0  0  0
 22 23  1  0  0  0  0
 31 29  1  0  0  0  0
 23 32  1  0  0  0  0
 29 27  2  0  0  0  0
 16 17  1  0  0  0  0
 27 26  1  0  0  0  0
 20 21  2  0  0  0  0
 26 25  2  0  0  0  0
 25 24  1  0  0  0  0
 27 28  1  0  0  0  0
 13 14  1  0  0  0  0
 29 30  1  0  0  0  0
 13 12  2  0  0  0  0
  7  6  1  0  0  0  0
 18 19  1  0  0  0  0
  6  4  1  0  0  0  0
 13 15  1  0  0  0  0
  4  5  1  0  0  0  0
 12 11  1  0  0  0  0
  4  2  1  0  0  0  0
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  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
M  END

     RDKit          3D

 60 62  0  0  0  0  0  0  0  0999 V2000
   -1.0220   -0.9546    4.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2400   -0.4276    3.9454 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1921   -0.8784    3.7566 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0387    0.2532    4.0086 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5231   -1.4377    2.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7058   -2.6831    2.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0617   -3.1821    0.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2940   -4.0390    0.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3146   -2.8087   -0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5737   -3.0626   -1.9134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4181   -1.9516   -2.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3008   -3.4115   -2.7227 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6069   -1.0899   -3.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306192122093D          

 60 62  0  0  0  0            999 V2000
   -1.0220   -0.9546    4.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2400   -0.4276    3.9454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7611    0.6417    3.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1921   -0.8784    3.7566 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0387    0.2532    4.0086 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5231   -1.4377    2.3681 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7058   -2.6831    2.0016 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0617   -3.1821    0.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2940   -4.0390    0.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3146   -2.8087   -0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5737   -3.0626   -1.9134 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4181   -1.9516   -2.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7756   -2.1517   -2.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3008   -3.4115   -2.7227 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6069   -1.0899   -3.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0872    0.1996   -3.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7274    0.4159   -2.9809 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0238    2.0294   -2.9803 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2547    2.9002   -3.1724 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6080    2.4146   -2.6588 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7783    2.1790   -1.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7465    2.3731   -0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9141    2.0073    1.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1212    1.4648    1.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3150    1.0313    2.8191 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1705    1.3282    0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3621    0.8092    1.0561 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0125    1.6799   -0.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9795    1.2256   -3.3982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0510   -0.6328    5.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6627   -1.7283    5.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1402    1.5408    3.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.9347    3.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7671    0.2911    1.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4578   -1.6359    4.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7518    0.5945    4.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5957   -1.6720    2.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3858   -0.6580    1.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3661   -2.4546    2.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8743   -3.4795    2.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4214   -4.5131   -0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2402   -4.8483    1.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1887   -3.4438    0.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5556   -2.1761   -0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3856   -3.1134   -2.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0272   -4.0460   -2.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2574   -3.3710   -2.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6644   -1.2412   -3.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6702    0.4704   -2.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3177    3.1450   -4.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9178    3.7870   -2.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3456    3.1817   -2.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7800    2.7788   -0.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0941    2.1361    1.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4300    0.8467    3.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2241    0.6391    2.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8397    1.5239   -1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 17  2  0  0  0  0
 10  8  2  0  0  0  0
 16 15  2  0  0  0  0
  8  7  1  0  0  0  0
 16 32  1  0  0  0  0
  8  9  1  0  0  0  0
 17 20  1  0  0  0  0
 23 24  1  0  0  0  0
 20 22  1  0  0  0  0
 24 31  2  0  0  0  0
 22 23  1  0  0  0  0
 31 29  1  0  0  0  0
 23 32  1  0  0  0  0
 29 27  2  0  0  0  0
 16 17  1  0  0  0  0
 27 26  1  0  0  0  0
 20 21  2  0  0  0  0
 26 25  2  0  0  0  0
 25 24  1  0  0  0  0
 27 28  1  0  0  0  0
 13 14  1  0  0  0  0
 29 30  1  0  0  0  0
 13 12  2  0  0  0  0
  7  6  1  0  0  0  0
 18 19  1  0  0  0  0
  6  4  1  0  0  0  0
 13 15  1  0  0  0  0
  4  5  1  0  0  0  0
 12 11  1  0  0  0  0
  4  2  1  0  0  0  0
 12 18  1  0  0  0  0
  2  3  1  0  0  0  0
 11 10  1  0  0  0  0
  2  1  2  3  0  0  0
 15 51  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 55  1  6  0  0  0
 14 50  1  0  0  0  0
 19 52  1  0  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
 10 47  1  0  0  0  0
  7 42  1  0  0  0  0
  7 43  1  0  0  0  0
  9 44  1  0  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
 31 60  1  0  0  0  0
 26 57  1  0  0  0  0
 25 56  1  0  0  0  0
 28 58  1  0  0  0  0
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  6 40  1  0  0  0  0
  6 41  1  0  0  0  0
  4 38  1  1  0  0  0
  5 39  1  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0028200

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(O[H])C([H])=C(C([H])=C1[H])[C@@]1([H])OC2=C([H])C(O[H])=C(C(O[H])=C2C(=O)C1([H])[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C(=C([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H28O7/c1-13(2)17(26)8-5-14(3)4-7-16-19(28)11-23-24(25(16)31)21(30)12-22(32-23)15-6-9-18(27)20(29)10-15/h4,6,9-11,17,22,26-29,31H,1,5,7-8,12H2,2-3H3/b14-4+/t17-,22+/m1/s1

> <INCHI_KEY>
VALTWXVTFHGVHS-XRZLUYHLSA-N

> <FORMULA>
C25H28O7

> <MOLECULAR_WEIGHT>
440.492

> <EXACT_MASS>
440.183503242

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
45.03625233951189

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2E,6R)-6-hydroxy-3,7-dimethylocta-2,7-dien-1-yl]-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
3.43

> <JCHEM_LOGP>
4.746946606333333

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.977873101629426

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.668801992476071

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4431909510627876

> <JCHEM_POLAR_SURFACE_AREA>
127.45

> <JCHEM_REFRACTIVITY>
121.75909999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2E,6R)-6-hydroxy-3,7-dimethylocta-2,7-dien-1-yl]-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 60 62  0  0  0  0  0  0  0  0999 V2000
   -1.0220   -0.9546    4.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2400   -0.4276    3.9454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7611    0.6417    3.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7058   -2.6831    2.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0617   -3.1821    0.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2940   -4.0390    0.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3146   -2.8087   -0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5737   -3.0626   -1.9134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4181   -1.9516   -2.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7756   -2.1517   -2.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3008   -3.4115   -2.7227 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6069   -1.0899   -3.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0872    0.1996   -3.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7274    0.4159   -2.9809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8901   -0.6562   -2.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4512   -0.4715   -2.4206 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2314    1.8043   -3.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0238    2.0294   -2.9803 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2547    2.9002   -3.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6080    2.4146   -2.6588 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7783    2.1790   -1.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7465    2.3731   -0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9141    2.0073    1.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1212    1.4648    1.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3150    1.0313    2.8191 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1705    1.3282    0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3621    0.8092    1.0561 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0125    1.6799   -0.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9795    1.2256   -3.3982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0510   -0.6328    5.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6627   -1.7283    5.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1402    1.5408    3.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.9347    3.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7671    0.2911    1.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4578   -1.6359    4.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7518    0.5945    4.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5957   -1.6720    2.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3858   -0.6580    1.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3661   -2.4546    2.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8743   -3.4795    2.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4214   -4.5131   -0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2402   -4.8483    1.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1887   -3.4438    0.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5556   -2.1761   -0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3856   -3.1134   -2.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0272   -4.0460   -2.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2574   -3.3710   -2.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6644   -1.2412   -3.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6702    0.4704   -2.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3177    3.1450   -4.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9178    3.7870   -2.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3456    3.1817   -2.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7800    2.7788   -0.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0941    2.1361    1.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4300    0.8467    3.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2241    0.6391    2.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8397    1.5239   -1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 17  2  0
 10  8  2  0
 16 15  2  0
  8  7  1  0
 16 32  1  0
  8  9  1  0
 17 20  1  0
 23 24  1  0
 20 22  1  0
 24 31  2  0
 22 23  1  0
 31 29  1  0
 23 32  1  0
 29 27  2  0
 16 17  1  0
 27 26  1  0
 20 21  2  0
 26 25  2  0
 25 24  1  0
 27 28  1  0
 13 14  1  0
 29 30  1  0
 13 12  2  0
  7  6  1  0
 18 19  1  0
  6  4  1  0
 13 15  1  0
  4  5  1  0
 12 11  1  0
  4  2  1  0
 12 18  1  0
  2  3  1  0
 11 10  1  0
  2  1  2  3
 15 51  1  0
 22 53  1  0
 22 54  1  0
 23 55  1  6
 14 50  1  0
 19 52  1  0
 11 48  1  0
 11 49  1  0
 10 47  1  0
  7 42  1  0
  7 43  1  0
  9 44  1  0
  9 45  1  0
  9 46  1  0
 31 60  1  0
 26 57  1  0
 25 56  1  0
 28 58  1  0
 30 59  1  0
  6 40  1  0
  6 41  1  0
  4 38  1  1
  5 39  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  1 33  1  0
  1 34  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.022  -0.955   4.904  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.240  -0.428   3.945  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.761   0.642   3.022  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.192  -0.878   3.757  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.039   0.253   4.009  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.523  -1.438   2.368  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.706  -2.683   2.002  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.062  -3.182   0.614  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.294  -4.039   0.531  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.315  -2.809  -0.445  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.574  -3.063  -1.913  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.418  -1.952  -2.506  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.776  -2.152  -2.809  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.301  -3.412  -2.723  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.607  -1.090  -3.168  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.087   0.200  -3.198  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.727   0.416  -2.981  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.890  -0.656  -2.652  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.451  -0.472  -2.421  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.231   1.804  -3.036  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.024   2.029  -2.980  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.255   2.900  -3.172  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.608   2.415  -2.659  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.778   2.179  -1.156  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.747   2.373  -0.217  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.914   2.007   1.124  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.121   1.465   1.537  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.315   1.031   2.819  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.170   1.328   0.638  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.362   0.809   1.056  0.00  0.00           O+0
HETATM   31  C   UNK     0       5.013   1.680  -0.696  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.979   1.226  -3.398  0.00  0.00           O+0
HETATM   33  H   UNK     0      -2.051  -0.633   5.039  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.663  -1.728   5.576  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.140   1.541   3.085  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.786   0.935   3.274  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.767   0.291   1.986  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.458  -1.636   4.505  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.752   0.595   4.878  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.596  -1.672   2.339  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.386  -0.658   1.608  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.366  -2.455   2.046  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.874  -3.479   2.737  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.421  -4.513  -0.444  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.240  -4.848   1.267  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.189  -3.444   0.737  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.556  -2.176  -0.267  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.386  -3.113  -2.444  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.027  -4.046  -2.071  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.257  -3.371  -2.887  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.664  -1.241  -3.360  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.670   0.470  -2.599  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.318   3.145  -4.239  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.918   3.787  -2.627  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.346   3.182  -2.930  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.780   2.779  -0.506  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.094   2.136   1.824  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.430   0.847   3.211  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.224   0.639   2.010  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.840   1.524  -1.384  0.00  0.00           H+0
CONECT    1    2   33   34                                                  
CONECT    2    4    3    1                                                  
CONECT    3    2   35   36   37                                             
CONECT    4    6    5    2   38                                             
CONECT    5    4   39                                                       
CONECT    6    7    4   40   41                                             
CONECT    7    8    6   42   43                                             
CONECT    8   10    7    9                                                  
CONECT    9    8   44   45   46                                             
CONECT   10    8   11   47                                                  
CONECT   11   12   10   48   49                                             
CONECT   12   13   11   18                                                  
CONECT   13   14   12   15                                                  
CONECT   14   13   50                                                       
CONECT   15   16   13   51                                                  
CONECT   16   15   32   17                                                  
CONECT   17   18   20   16                                                  
CONECT   18   17   19   12                                                  
CONECT   19   18   52                                                       
CONECT   20   17   22   21                                                  
CONECT   21   20                                                            
CONECT   22   20   23   53   54                                             
CONECT   23   24   22   32   55                                             
CONECT   24   23   31   25                                                  
CONECT   25   26   24   56                                                  
CONECT   26   27   25   57                                                  
CONECT   27   29   26   28                                                  
CONECT   28   27   58                                                       
CONECT   29   31   27   30                                                  
CONECT   30   29   59                                                       
CONECT   31   24   29   60                                                  
CONECT   32   16   23                                                       
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    3                                                            
CONECT   36    3                                                            
CONECT   37    3                                                            
CONECT   38    4                                                            
CONECT   39    5                                                            
CONECT   40    6                                                            
CONECT   41    6                                                            
CONECT   42    7                                                            
CONECT   43    7                                                            
CONECT   44    9                                                            
CONECT   45    9                                                            
CONECT   46    9                                                            
CONECT   47   10                                                            
CONECT   48   11                                                            
CONECT   49   11                                                            
CONECT   50   14                                                            
CONECT   51   15                                                            
CONECT   52   19                                                            
CONECT   53   22                                                            
CONECT   54   22                                                            
CONECT   55   23                                                            
CONECT   56   25                                                            
CONECT   57   26                                                            
CONECT   58   28                                                            
CONECT   59   30                                                            
CONECT   60   31                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  124    0
END

RDKit          3D

60 62  0  0  0  0  0  0  0  0999 V2000
   -1.0220   -0.9546    4.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2400   -0.4276    3.9454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7611    0.6417    3.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1921   -0.8784    3.7566 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0387    0.2532    4.0086 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5231   -1.4377    2.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7058   -2.6831    2.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0617   -3.1821    0.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2940   -4.0390    0.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3146   -2.8087   -0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5737   -3.0626   -1.9134 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4181   -1.9516   -2.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7756   -2.1517   -2.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3008   -3.4115   -2.7227 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6069   -1.0899   -3.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0872    0.1996   -3.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7274    0.4159   -2.9809 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8901   -0.6562   -2.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4512   -0.4715   -2.4206 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2314    1.8043   -3.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0238    2.0294   -2.9803 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2547    2.9002   -3.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6080    2.4146   -2.6588 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7783    2.1790   -1.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7465    2.3731   -0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9141    2.0073    1.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1212    1.4648    1.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3150    1.0313    2.8191 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1705    1.3282    0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3621    0.8092    1.0561 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0125    1.6799   -0.6959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9795    1.2256   -3.3982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0510   -0.6328    5.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6627   -1.7283    5.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1402    1.5408    3.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.9347    3.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7671    0.2911    1.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4578   -1.6359    4.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7518    0.5945    4.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5957   -1.6720    2.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3858   -0.6580    1.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3661   -2.4546    2.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8743   -3.4795    2.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4214   -4.5131   -0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2402   -4.8483    1.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1887   -3.4438    0.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5556   -2.1761   -0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3856   -3.1134   -2.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0272   -4.0460   -2.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2574   -3.3710   -2.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6644   -1.2412   -3.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6702    0.4704   -2.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3177    3.1450   -4.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9178    3.7870   -2.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3456    3.1817   -2.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7800    2.7788   -0.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0941    2.1361    1.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4300    0.8467    3.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2241    0.6391    2.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8397    1.5239   -1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 17  2  0
 10  8  2  0
 16 15  2  0
  8  7  1  0
 16 32  1  0
  8  9  1  0
 17 20  1  0
 23 24  1  0
 20 22  1  0
 24 31  2  0
 22 23  1  0
 31 29  1  0
 23 32  1  0
 29 27  2  0
 16 17  1  0
 27 26  1  0
 20 21  2  0
 26 25  2  0
 25 24  1  0
 27 28  1  0
 13 14  1  0
 29 30  1  0
 13 12  2  0
  7  6  1  0
 18 19  1  0
  6  4  1  0
 13 15  1  0
  4  5  1  0
 12 11  1  0
  4  2  1  0
 12 18  1  0
  2  3  1  0
 11 10  1  0
  2  1  2  3
 15 51  1  0
 22 53  1  0
 22 54  1  0
 23 55  1  6
 14 50  1  0
 19 52  1  0
 11 48  1  0
 11 49  1  0
 10 47  1  0
  7 42  1  0
  7 43  1  0
  9 44  1  0
  9 45  1  0
  9 46  1  0
 31 60  1  0
 26 57  1  0
 25 56  1  0
 28 58  1  0
 30 59  1  0
  6 40  1  0
  6 41  1  0
  4 38  1  1
  5 39  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  1 33  1  0
  1 34  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₂₈O₇

Average Mass

440.4920 Da

Monoisotopic Mass

440.18350 Da

IUPAC Name

(2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2E,6R)-6-hydroxy-3,7-dimethylocta-2,7-dien-1-yl]-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

(2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2E,6R)-6-hydroxy-3,7-dimethylocta-2,7-dien-1-yl]-2,3-dihydro-1-benzopyran-4-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C(O[H])C([H])=C(C([H])=C1[H])[C@@]1([H])OC2=C([H])C(O[H])=C(C(O[H])=C2C(=O)C1([H])[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C(=C([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C25H28O7/c1-13(2)17(26)8-5-14(3)4-7-16-19(28)11-23-24(25(16)31)21(30)12-22(32-23)15-6-9-18(27)20(29)10-15/h4,6,9-11,17,22,26-29,31H,1,5,7-8,12H2,2-3H3/b14-4+/t17-,22+/m1/s1

InChI Key

VALTWXVTFHGVHS-XRZLUYHLSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Macaranga tanarius	JEOL database	Phommart, S., et al, J. Nat. Prod. 68, 927 (2005)
Macaranga tanarius (L.) Muell .Arg.	Plant	KNApSAcK
Paulownia tomentosa	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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	3.43	ALOGPS
logP	4.75	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	7.67	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	127.45 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	121.76 m³·mol⁻¹	ChemAxon
Polarizability	45.04 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Phommart, S., et al. (2005). Phommart, S., et al, J. Nat. Prod. 68, 927 (2005). J. Nat. Prod..

Showing NP-Card for tanariflavanone D (NP0028200)

MOL for NP0028200 (tanariflavanone D)

3D MOL for NP0028200 (tanariflavanone D)

3D SDF for NP0028200 (tanariflavanone D)

3D-SDF for NP0028200 (tanariflavanone D)

PDB for NP0028200 (tanariflavanone D)

3D PDB for NP0028200 (tanariflavanone D)

SMILES for NP0028200 (tanariflavanone D)

INCHI for NP0028200 (tanariflavanone D)

Structure for NP0028200 (tanariflavanone D)

3D Structure for NP0028200 (tanariflavanone D)