NP-MRD: Showing NP-Card for tonkinochromane K (NP0037945)

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Record Information

Version

2.0

Created at

2021-06-20 20:45:22 UTC

Updated at

2021-06-30 00:10:27 UTC

NP-MRD ID

NP0037945

Secondary Accession Numbers

None

Natural Product Identification

Common Name

tonkinochromane K

Provided By

JEOL Database JEOL Logo

Description

tonkinochromane K is found in Sophora tonkinensis. tonkinochromane K was first documented in 2008 (Li, X.-N., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122453D          

 72 75  0  0  0  0            999 V2000
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   -0.1184    3.1433    0.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0860    4.0306    0.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2544    2.3911   -0.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2504   -3.7349   -0.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 72 75  0  0  0  0  0  0  0  0999 V2000
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 35 71  1  6
 30 63  1  6
 32 64  1  0
 32 65  1  0
 32 66  1  0
 33 67  1  0
 33 68  1  0
 33 69  1  0
 36 72  1  0
 34 70  1  0
M  END


  Mrv1652306202122453D          

 72 75  0  0  0  0            999 V2000
   -1.0862    3.1788    1.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1184    3.1433    0.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0860    4.0306    0.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2544    2.3911   -0.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3752    1.4507   -0.9794 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9443    0.0086   -0.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6397   -0.6032    0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2012   -1.9469    0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1313   -2.5760    1.7253 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1256   -3.0990    2.4004 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7281   -3.6994    3.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3285   -4.6448    4.2184 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3905   -3.0461    4.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7245   -3.4415    5.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7255   -2.7588    6.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3812   -1.6874    5.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3081   -1.0423    6.5744 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921   -1.2995    4.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8409   -0.1715    3.8061 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2677    1.1783    4.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8915    2.2476    4.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1277    3.5216    4.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3472    2.3210    5.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0771   -1.9980    3.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7729   -1.5792    2.5358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0846   -2.7012   -0.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3990   -2.0999   -2.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8228   -0.7759   -2.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0837   -0.3470   -3.3426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1534   -1.5850   -4.0975 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7654   -1.3700   -5.5787 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8262   -0.5088   -6.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6076   -0.7095   -5.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7329   -2.6521   -6.2278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2821   -2.6352   -3.3809 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7958   -3.9494   -3.5069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9207    2.4835    1.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5044    4.1849    1.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5721    2.9179    2.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7738    5.0733    0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6471    3.7314    1.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7698    3.9835   -0.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5253    2.4457   -1.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7214    1.7125   -1.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2531    1.5773   -0.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7279   -0.0153    1.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -3.3853    1.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8522   -2.3028    2.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6034   -3.8699    1.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1946   -4.2586    6.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9807   -3.0445    7.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4046   -0.1340    6.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8107   -0.2934    2.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023   -0.2575    4.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    1.2728    3.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5571    4.3458    4.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0710    3.4381    4.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1743    3.7803    6.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9025    1.4092    4.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4520    2.5103    6.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8319    3.1393    4.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2504   -3.7349   -0.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2012   -1.9258   -4.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5961   -0.3909   -7.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9017    0.4872   -5.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8103   -0.9887   -6.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8350   -0.5621   -6.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6572    0.2653   -5.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4113   -1.3415   -5.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5594   -2.4984   -7.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7679   -2.6204   -3.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8757   -4.1018   -4.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0  0  0  0
  9 25  1  0  0  0  0
  6  5  1  0  0  0  0
 18 19  1  0  0  0  0
 13 14  2  0  0  0  0
 19 20  1  0  0  0  0
 24 18  2  0  0  0  0
 20 21  2  3  0  0  0
 18 16  1  0  0  0  0
 21 22  1  0  0  0  0
 16 15  2  0  0  0  0
 21 23  1  0  0  0  0
 15 14  1  0  0  0  0
  5  4  1  0  0  0  0
  8 26  1  0  0  0  0
  4  2  2  3  0  0  0
 13 24  1  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
 28 27  1  0  0  0  0
 24 25  1  0  0  0  0
 13 11  1  0  0  0  0
  8  7  2  0  0  0  0
 26 27  2  0  0  0  0
 28  6  2  0  0  0  0
 27 35  1  0  0  0  0
 35 30  1  0  0  0  0
 30 29  1  0  0  0  0
 29 28  1  0  0  0  0
  6  7  1  0  0  0  0
 30 31  1  0  0  0  0
  9  8  1  0  0  0  0
 31 32  1  0  0  0  0
 11 10  1  0  0  0  0
 31 33  1  0  0  0  0
 11 12  2  0  0  0  0
 35 36  1  0  0  0  0
 10  9  1  0  0  0  0
 31 34  1  6  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
  9 47  1  6  0  0  0
 15 51  1  0  0  0  0
 14 50  1  0  0  0  0
 26 62  1  0  0  0  0
  7 46  1  0  0  0  0
 17 52  1  0  0  0  0
  5 44  1  0  0  0  0
  5 45  1  0  0  0  0
 20 55  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
  4 43  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
  3 42  1  0  0  0  0
 35 71  1  6  0  0  0
 30 63  1  6  0  0  0
 32 64  1  0  0  0  0
 32 65  1  0  0  0  0
 32 66  1  0  0  0  0
 33 67  1  0  0  0  0
 33 68  1  0  0  0  0
 33 69  1  0  0  0  0
 36 72  1  0  0  0  0
 34 70  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0037945

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C2C(=O)C([H])([H])[C@]([H])(OC2=C1C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C1=C([H])C(=C2O[C@]([H])([C@]([H])(O[H])C2=C1[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H36O6/c1-16(2)7-9-18-13-19(14-22-26(33)29(30(5,6)34)36-27(18)22)25-15-24(32)21-11-12-23(31)20(28(21)35-25)10-8-17(3)4/h7-8,11-14,25-26,29,31,33-34H,9-10,15H2,1-6H3/t25-,26+,29+/m0/s1

> <INCHI_KEY>
GWBZVNGRQCWHRS-IWVFXYMLSA-N

> <FORMULA>
C30H36O6

> <MOLECULAR_WEIGHT>
492.612

> <EXACT_MASS>
492.251188879

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
56.39519129175058

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-7-hydroxy-2-[(2R,3R)-3-hydroxy-2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-en-1-yl)-2,3-dihydro-1-benzofuran-5-yl]-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
4.42

> <JCHEM_LOGP>
5.279410537

> <ALOGPS_LOGS>
-5.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.052644622272371

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.608780760188302

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1430370708604087

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
141.8134

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-7-hydroxy-2-[(2R,3R)-3-hydroxy-2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-en-1-yl)-2,3-dihydro-1-benzofuran-5-yl]-8-(3-methylbut-2-en-1-yl)-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 72 75  0  0  0  0  0  0  0  0999 V2000
   -1.0862    3.1788    1.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1184    3.1433    0.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0860    4.0306    0.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2544    2.3911   -0.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3752    1.4507   -0.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9443    0.0086   -0.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6397   -0.6032    0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2012   -1.9469    0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1313   -2.5760    1.7253 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1256   -3.0990    2.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7281   -3.6994    3.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3285   -4.6448    4.2184 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3905   -3.0461    4.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7245   -3.4415    5.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7255   -2.7588    6.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3812   -1.6874    5.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3081   -1.0423    6.5744 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921   -1.2995    4.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8409   -0.1715    3.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2677    1.1783    4.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8915    2.2476    4.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1277    3.5216    4.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3472    2.3210    5.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0771   -1.9980    3.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7729   -1.5792    2.5358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0846   -2.7012   -0.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3990   -2.0999   -2.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8228   -0.7759   -2.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0837   -0.3470   -3.3426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1534   -1.5850   -4.0975 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7654   -1.3700   -5.5787 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8262   -0.5088   -6.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6076   -0.7095   -5.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7329   -2.6521   -6.2278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2821   -2.6352   -3.3809 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7958   -3.9494   -3.5069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9207    2.4835    1.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5044    4.1849    1.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5721    2.9179    2.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7738    5.0733    0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6471    3.7314    1.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7698    3.9835   -0.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5253    2.4457   -1.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7214    1.7125   -1.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2531    1.5773   -0.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7279   -0.0153    1.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -3.3853    1.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8522   -2.3028    2.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6034   -3.8699    1.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1946   -4.2586    6.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9807   -3.0445    7.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4046   -0.1340    6.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8107   -0.2934    2.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023   -0.2575    4.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    1.2728    3.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5571    4.3458    4.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0710    3.4381    4.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1743    3.7803    6.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9025    1.4092    4.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4520    2.5103    6.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8319    3.1393    4.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2504   -3.7349   -0.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2012   -1.9258   -4.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5961   -0.3909   -7.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9017    0.4872   -5.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8103   -0.9887   -6.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8350   -0.5621   -6.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6572    0.2653   -5.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4113   -1.3415   -5.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5594   -2.4984   -7.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7679   -2.6204   -3.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8757   -4.1018   -4.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
  9 25  1  0
  6  5  1  0
 18 19  1  0
 13 14  2  0
 19 20  1  0
 24 18  2  0
 20 21  2  3
 18 16  1  0
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 21 23  1  0
 15 14  1  0
  5  4  1  0
  8 26  1  0
  4  2  2  3
 13 24  1  0
  2  1  1  0
  2  3  1  0
 28 27  1  0
 24 25  1  0
 13 11  1  0
  8  7  2  0
 26 27  2  0
 28  6  2  0
 27 35  1  0
 35 30  1  0
 30 29  1  0
 29 28  1  0
  6  7  1  0
 30 31  1  0
  9  8  1  0
 31 32  1  0
 11 10  1  0
 31 33  1  0
 11 12  2  0
 35 36  1  0
 10  9  1  0
 31 34  1  6
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 10 48  1  0
 10 49  1  0
  9 47  1  6
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 35 71  1  6
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 32 64  1  0
 32 65  1  0
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 33 67  1  0
 33 68  1  0
 33 69  1  0
 36 72  1  0
 34 70  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.086   3.179   1.643  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.118   3.143   0.493  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.086   4.031   0.674  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.254   2.391  -0.617  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.375   1.451  -0.979  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.944   0.009  -0.927  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.640  -0.603   0.302  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.201  -1.947   0.384  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.131  -2.576   1.725  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.126  -3.099   2.400  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.728  -3.699   3.718  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.329  -4.645   4.218  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.391  -3.046   4.429  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.725  -3.442   5.726  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.726  -2.759   6.412  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.381  -1.687   5.805  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.308  -1.042   6.574  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.092  -1.300   4.487  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.841  -0.172   3.806  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.268   1.178   4.147  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.892   2.248   4.680  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.128   3.522   4.940  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.347   2.321   5.050  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.077  -1.998   3.805  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.773  -1.579   2.536  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.085  -2.701  -0.793  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.399  -2.100  -2.001  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.823  -0.776  -2.061  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.084  -0.347  -3.343  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.153  -1.585  -4.098  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.765  -1.370  -5.579  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.826  -0.509  -6.277  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.608  -0.710  -5.750  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.733  -2.652  -6.228  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.282  -2.635  -3.381  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.796  -3.949  -3.507  0.00  0.00           O+0
HETATM   37  H   UNK     0      -1.921   2.483   1.534  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.504   4.185   1.751  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.572   2.918   2.574  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.774   5.073   0.792  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.647   3.731   1.565  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.770   3.983  -0.180  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.525   2.446  -1.378  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.721   1.712  -1.987  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.253   1.577  -0.338  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.728  -0.015   1.215  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.858  -3.385   1.562  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.852  -2.303   2.600  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.603  -3.870   1.786  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.195  -4.259   6.210  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.981  -3.045   7.429  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.405  -0.134   6.241  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.811  -0.293   2.716  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.902  -0.258   4.058  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.209   1.273   3.899  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.557   4.346   4.361  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.071   3.438   4.665  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.174   3.780   6.003  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.902   1.409   4.823  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.452   2.510   6.123  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.832   3.139   4.507  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.250  -3.735  -0.777  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.201  -1.926  -4.071  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.596  -0.391  -7.342  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.902   0.487  -5.829  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.810  -0.989  -6.228  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.835  -0.562  -6.812  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.657   0.265  -5.254  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.411  -1.341  -5.360  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.559  -2.498  -7.175  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.768  -2.620  -3.687  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.876  -4.102  -4.469  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    4    1    3                                                  
CONECT    3    2   40   41   42                                             
CONECT    4    5    2   43                                                  
CONECT    5    6    4   44   45                                             
CONECT    6    5   28    7                                                  
CONECT    7    8    6   46                                                  
CONECT    8   26    7    9                                                  
CONECT    9   25    8   10   47                                             
CONECT   10   11    9   48   49                                             
CONECT   11   13   10   12                                                  
CONECT   12   11                                                            
CONECT   13   14   24   11                                                  
CONECT   14   13   15   50                                                  
CONECT   15   16   14   51                                                  
CONECT   16   17   18   15                                                  
CONECT   17   16   52                                                       
CONECT   18   19   24   16                                                  
CONECT   19   18   20   53   54                                             
CONECT   20   19   21   55                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   56   57   58                                             
CONECT   23   21   59   60   61                                             
CONECT   24   18   13   25                                                  
CONECT   25    9   24                                                       
CONECT   26    8   27   62                                                  
CONECT   27   28   26   35                                                  
CONECT   28   27    6   29                                                  
CONECT   29   30   28                                                       
CONECT   30   35   29   31   63                                             
CONECT   31   30   32   33   34                                             
CONECT   32   31   64   65   66                                             
CONECT   33   31   67   68   69                                             
CONECT   34   31   70                                                       
CONECT   35   27   30   36   71                                             
CONECT   36   35   72                                                       
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    3                                                            
CONECT   41    3                                                            
CONECT   42    3                                                            
CONECT   43    4                                                            
CONECT   44    5                                                            
CONECT   45    5                                                            
CONECT   46    7                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   10                                                            
CONECT   50   14                                                            
CONECT   51   15                                                            
CONECT   52   17                                                            
CONECT   53   19                                                            
CONECT   54   19                                                            
CONECT   55   20                                                            
CONECT   56   22                                                            
CONECT   57   22                                                            
CONECT   58   22                                                            
CONECT   59   23                                                            
CONECT   60   23                                                            
CONECT   61   23                                                            
CONECT   62   26                                                            
CONECT   63   30                                                            
CONECT   64   32                                                            
CONECT   65   32                                                            
CONECT   66   32                                                            
CONECT   67   33                                                            
CONECT   68   33                                                            
CONECT   69   33                                                            
CONECT   70   34                                                            
CONECT   71   35                                                            
CONECT   72   36                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  150    0
END

RDKit          3D

72 75  0  0  0  0  0  0  0  0999 V2000
   -1.0862    3.1788    1.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1184    3.1433    0.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0860    4.0306    0.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2544    2.3911   -0.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3752    1.4507   -0.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9443    0.0086   -0.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6397   -0.6032    0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2012   -1.9469    0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1313   -2.5760    1.7253 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1256   -3.0990    2.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7281   -3.6994    3.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3285   -4.6448    4.2184 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3905   -3.0461    4.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7245   -3.4415    5.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7255   -2.7588    6.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3812   -1.6874    5.8049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3081   -1.0423    6.5744 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921   -1.2995    4.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8409   -0.1715    3.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2677    1.1783    4.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8915    2.2476    4.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1277    3.5216    4.9403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3472    2.3210    5.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0771   -1.9980    3.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7729   -1.5792    2.5358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0846   -2.7012   -0.7933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3990   -2.0999   -2.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8228   -0.7759   -2.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0837   -0.3470   -3.3426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1534   -1.5850   -4.0975 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7654   -1.3700   -5.5787 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8262   -0.5088   -6.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6076   -0.7095   -5.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7329   -2.6521   -6.2278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2821   -2.6352   -3.3809 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7958   -3.9494   -3.5069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9207    2.4835    1.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5044    4.1849    1.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5721    2.9179    2.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7738    5.0733    0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6471    3.7314    1.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7698    3.9835   -0.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5253    2.4457   -1.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7214    1.7125   -1.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2531    1.5773   -0.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7279   -0.0153    1.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -3.3853    1.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8522   -2.3028    2.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6034   -3.8699    1.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1946   -4.2586    6.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9807   -3.0445    7.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4046   -0.1340    6.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8107   -0.2934    2.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023   -0.2575    4.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    1.2728    3.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5571    4.3458    4.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0710    3.4381    4.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1743    3.7803    6.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9025    1.4092    4.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4520    2.5103    6.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8319    3.1393    4.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2504   -3.7349   -0.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2012   -1.9258   -4.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5961   -0.3909   -7.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9017    0.4872   -5.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8103   -0.9887   -6.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8350   -0.5621   -6.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6572    0.2653   -5.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4113   -1.3415   -5.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5594   -2.4984   -7.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7679   -2.6204   -3.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8757   -4.1018   -4.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
  9 25  1  0
  6  5  1  0
 18 19  1  0
 13 14  2  0
 19 20  1  0
 24 18  2  0
 20 21  2  3
 18 16  1  0
 21 22  1  0
 16 15  2  0
 21 23  1  0
 15 14  1  0
  5  4  1  0
  8 26  1  0
  4  2  2  3
 13 24  1  0
  2  1  1  0
  2  3  1  0
 28 27  1  0
 24 25  1  0
 13 11  1  0
  8  7  2  0
 26 27  2  0
 28  6  2  0
 27 35  1  0
 35 30  1  0
 30 29  1  0
 29 28  1  0
  6  7  1  0
 30 31  1  0
  9  8  1  0
 31 32  1  0
 11 10  1  0
 31 33  1  0
 11 12  2  0
 35 36  1  0
 10  9  1  0
 31 34  1  6
 19 53  1  0
 19 54  1  0
 10 48  1  0
 10 49  1  0
  9 47  1  6
 15 51  1  0
 14 50  1  0
 26 62  1  0
  7 46  1  0
 17 52  1  0
  5 44  1  0
  5 45  1  0
 20 55  1  0
 22 56  1  0
 22 57  1  0
 22 58  1  0
 23 59  1  0
 23 60  1  0
 23 61  1  0
  4 43  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
 35 71  1  6
 30 63  1  6
 32 64  1  0
 32 65  1  0
 32 66  1  0
 33 67  1  0
 33 68  1  0
 33 69  1  0
 36 72  1  0
 34 70  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₃₆O₆

Average Mass

492.6120 Da

Monoisotopic Mass

492.25119 Da

IUPAC Name

(2S)-7-hydroxy-2-[(2R,3R)-3-hydroxy-2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-en-1-yl)-2,3-dihydro-1-benzofuran-5-yl]-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

(2S)-7-hydroxy-2-[(2R,3R)-3-hydroxy-2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-en-1-yl)-2,3-dihydro-1-benzofuran-5-yl]-8-(3-methylbut-2-en-1-yl)-2,3-dihydro-1-benzopyran-4-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C2C(=O)C([H])([H])[C@]([H])(OC2=C1C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C1=C([H])C(=C2O[C@]([H])([C@]([H])(O[H])C2=C1[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H36O6/c1-16(2)7-9-18-13-19(14-22-26(33)29(30(5,6)34)36-27(18)22)25-15-24(32)21-11-12-23(31)20(28(21)35-25)10-8-17(3)4/h7-8,11-14,25-26,29,31,33-34H,9-10,15H2,1-6H3/t25-,26+,29+/m0/s1

InChI Key

GWBZVNGRQCWHRS-IWVFXYMLSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, 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
Sophora tonkinensis	JEOL database	Li, X.-N., et al, Phytochem. Letts. 1, 163 (2008)

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	4.42	ALOGPS
logP	5.28	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	7.61	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	141.81 m³·mol⁻¹	ChemAxon
Polarizability	56.4 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Li, X.-N., et al. (2008). Li, X.-N., et al, Phytochem. Letts. 1, 163 (2008). Phytochem..

Showing NP-Card for tonkinochromane K (NP0037945)

MOL for NP0037945 (tonkinochromane K)

3D MOL for NP0037945 (tonkinochromane K)

3D SDF for NP0037945 (tonkinochromane K)

3D-SDF for NP0037945 (tonkinochromane K)

PDB for NP0037945 (tonkinochromane K)

3D PDB for NP0037945 (tonkinochromane K)

SMILES for NP0037945 (tonkinochromane K)

INCHI for NP0037945 (tonkinochromane K)

Structure for NP0037945 (tonkinochromane K)

3D Structure for NP0037945 (tonkinochromane K)