NP-MRD: Showing NP-Card for chipericumin A (NP0036575)

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Record Information

Version

2.0

Created at

2021-06-20 19:42:45 UTC

Updated at

2021-06-30 00:08:18 UTC

NP-MRD ID

NP0036575

Secondary Accession Numbers

None

Natural Product Identification

Common Name

chipericumin A

Provided By

JEOL Database JEOL Logo

Description

Chipericumin A belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. chipericumin A is found in Hypericum chinense. chipericumin A was first documented in 2012 (Abe, S., et al.). Based on a literature review very few articles have been published on Chipericumin A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121423D          

 71 74  0  0  0  0            999 V2000
    0.6262    0.5555   -5.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0796    1.3853   -3.9316 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1514    2.3941   -4.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6337    0.4707   -2.8487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6037   -0.2655   -3.0361 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9852    0.4978   -1.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6929    0.8827   -0.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0302    1.2309   -0.5345 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5569    1.2251    0.8121 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9246    0.4998    0.8136 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9219    1.2039   -0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5081    0.4050    2.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7534   -0.8383    0.3263 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4802    0.5735    1.6807 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1860    0.9118    0.9569 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6357    2.2843    1.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1230   -0.1564    1.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0104   -0.6785    2.2888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8473   -0.4874    0.0341 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.2502   -2.6470    0.0923 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2886   -1.9012   -0.7473 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.9381   -4.2600   -0.5280 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4178   -4.1022   -0.3787 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8021   -5.1179    0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8163   -4.2667   -1.6634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4746   -0.4416   -0.2819 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6953   -0.2082    0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7171    0.3721   -1.4371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2219    0.1074    0.4514 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4247    0.1054   -1.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8680   -0.1921    2.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2371    2.5533    0.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1617   -2.5194    0.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4921   -2.3021   -1.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2072   -5.0211    1.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -4.9990    0.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9887   -6.1398    0.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9859   -5.1774   -1.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7527    0.8433    0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6583   -0.8236    1.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6306   -0.4097    0.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
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  6  4  1  0  0  0  0
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  9 14  1  0  0  0  0
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  9 41  1  1  0  0  0
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  2 37  1  1  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
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  3 38  1  0  0  0  0
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 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 27 65  1  0  0  0  0
 30 69  1  0  0  0  0
M  END

     RDKit          3D

 71 74  0  0  0  0  0  0  0  0999 V2000
    0.6262    0.5555   -5.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0796    1.3853   -3.9316 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1514    2.3941   -4.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6037   -0.2655   -3.0361 O   0  0  0  0  0  0  0  0  0  0  0  0
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 16 52  1  0
 16 53  1  0
 27 65  1  0
 30 69  1  0
M  END


  Mrv1652306202121423D          

 71 74  0  0  0  0            999 V2000
    0.6262    0.5555   -5.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0796    1.3853   -3.9316 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1514    2.3941   -4.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6337    0.4707   -2.8487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6037   -0.2655   -3.0361 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9852    0.4978   -1.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6929    0.8827   -0.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0302    1.2309   -0.5345 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5569    1.2251    0.8121 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9246    0.4998    0.8136 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9219    1.2039   -0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5081    0.4050    2.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7534   -0.8383    0.3263 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4802    0.5735    1.6807 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1860    0.9118    0.9569 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6357    2.2843    1.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1230   -0.1564    1.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0104   -0.6785    2.2888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8473   -0.4874    0.0341 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8633   -2.0353   -0.1233 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2502   -2.6470    0.0923 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2886   -1.9012   -0.7473 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5013   -2.8418   -0.7229 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9381   -4.2600   -0.5280 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4178   -4.1022   -0.3787 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8021   -5.1179    0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8163   -4.2667   -1.6634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4746   -0.4416   -0.2819 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6953   -0.2082    0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7171    0.3721   -1.4371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2219    0.1074    0.4514 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4247    0.1054   -1.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2150    0.2059   -2.2538 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1865    1.1949   -5.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1259   -0.1825   -4.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4624    0.0077   -5.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2212    1.9413   -3.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7665    3.0921   -5.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4818    2.9759   -3.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0341    1.8976   -4.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6921    2.2729    1.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1022    2.2368    0.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8809    0.6732   -0.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5662    1.2136   -1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6418    1.3954    2.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4803   -0.1015    2.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8680   -0.1921    2.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3945   -0.7671   -0.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6219   -0.5144    1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5113    0.9453    2.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2371    2.5533    0.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3779    3.0798    1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3171    2.2921    2.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1617   -2.5194    0.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4921   -2.3021   -1.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5190   -2.5767    1.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9394   -1.8848   -1.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1855   -2.6373    0.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0798   -2.7635   -1.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3846   -4.6953    0.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2076   -4.8979   -1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2072   -5.0211    1.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -4.9990    0.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9887   -6.1398    0.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9859   -5.1774   -1.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7527    0.8433    0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6583   -0.8236    1.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6306   -0.4097    0.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9445    0.2883   -2.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1905    1.1998    0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3566   -0.0738    1.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 22  1  0  0  0  0
 17 18  2  0  0  0  0
 21 22  1  0  0  0  0
 32 33  2  0  0  0  0
 32  6  1  0  0  0  0
 28 29  1  0  0  0  0
 15 17  1  0  0  0  0
 21 56  1  1  0  0  0
 21 20  1  0  0  0  0
 25 26  1  0  0  0  0
 19 32  1  6  0  0  0
  9 10  1  0  0  0  0
  7  6  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 21  1  0  0  0  0
  6  4  1  0  0  0  0
  4  2  1  0  0  0  0
  2  1  1  0  0  0  0
 15  7  1  0  0  0  0
  4  5  2  0  0  0  0
 19 17  1  0  0  0  0
  2  3  1  0  0  0  0
 20 19  1  0  0  0  0
 10 11  1  0  0  0  0
 19 31  1  0  0  0  0
 10 12  1  0  0  0  0
 31 28  1  0  0  0  0
 10 13  1  6  0  0  0
  7  8  1  0  0  0  0
 22 57  1  6  0  0  0
  8  9  1  0  0  0  0
 15 16  1  1  0  0  0
  9 14  1  0  0  0  0
 25 27  1  6  0  0  0
 14 15  1  0  0  0  0
 28 30  1  6  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
  9 41  1  1  0  0  0
 14 49  1  0  0  0  0
 14 50  1  0  0  0  0
 29 66  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
  2 37  1  1  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 12 47  1  0  0  0  0
 13 48  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 27 65  1  0  0  0  0
 30 69  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0036575

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])OC2=C(C(=O)C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)[C@]3(C(=O)[C@@]2(C([H])([H])[H])C1([H])[H])C([H])([H])[C@@]1([H])[C@@]([H])(C([H])([H])C([H])([H])[C@]1(O[H])C([H])([H])[H])[C@@](O[H])(C([H])([H])[H])C3([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H38O7/c1-13(2)18(27)17-19(28)26(10-15-14(25(7,32)12-26)8-9-24(15,6)31)21(29)23(5)11-16(22(3,4)30)33-20(17)23/h13-16,30-32H,8-12H2,1-7H3/t14-,15+,16+,23+,24-,25-,26+/m1/s1

> <INCHI_KEY>
CEXGIGHVGOKKPI-MQQMKJSOSA-N

> <FORMULA>
C26H38O7

> <MOLECULAR_WEIGHT>
462.583

> <EXACT_MASS>
462.261753564

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
50.539129162171186

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3'R,3aS,3'aS,5R,7'R,7'aR)-3',7'-dihydroxy-2-(2-hydroxypropan-2-yl)-3',3a,7'-trimethyl-7-(2-methylpropanoyl)-1',2',3,3',3a,3'a,4,4',6,6',7',7'a-dodecahydro-2H-spiro[1-benzofuran-5,5'-indene]-4,6-dione

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
2.5808754383333348

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.612581176614661

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.07022250180404

> <JCHEM_PKA_STRONGEST_BASIC>
-2.897680187547495

> <JCHEM_POLAR_SURFACE_AREA>
121.13

> <JCHEM_REFRACTIVITY>
123.30129999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3'R,3aS,3'aS,5R,7'R,7'aR)-3',7'-dihydroxy-2-(2-hydroxypropan-2-yl)-3',3a,7'-trimethyl-7-(2-methylpropanoyl)-1',2,2',3,3'a,4',6',7'a-octahydrospiro[1-benzofuran-5,5'-indene]-4,6-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 71 74  0  0  0  0  0  0  0  0999 V2000
    0.6262    0.5555   -5.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0796    1.3853   -3.9316 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1514    2.3941   -4.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6337    0.4707   -2.8487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6037   -0.2655   -3.0361 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9852    0.4978   -1.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6929    0.8827   -0.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0302    1.2309   -0.5345 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5569    1.2251    0.8121 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9246    0.4998    0.8136 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9219    1.2039   -0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5081    0.4050    2.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7534   -0.8383    0.3263 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4802    0.5735    1.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1860    0.9118    0.9569 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6357    2.2843    1.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1230   -0.1564    1.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0104   -0.6785    2.2888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8473   -0.4874    0.0341 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8633   -2.0353   -0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2502   -2.6470    0.0923 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2886   -1.9012   -0.7473 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5013   -2.8418   -0.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9381   -4.2600   -0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4178   -4.1022   -0.3787 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8021   -5.1179    0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8163   -4.2667   -1.6634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4746   -0.4416   -0.2819 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6953   -0.2082    0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7171    0.3721   -1.4371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2219    0.1074    0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4247    0.1054   -1.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2150    0.2059   -2.2538 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1865    1.1949   -5.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1259   -0.1825   -4.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4624    0.0077   -5.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2212    1.9413   -3.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7665    3.0921   -5.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4818    2.9759   -3.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0341    1.8976   -4.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6921    2.2729    1.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1022    2.2368    0.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8809    0.6732   -0.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5662    1.2136   -1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6418    1.3954    2.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4803   -0.1015    2.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8680   -0.1921    2.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3945   -0.7671   -0.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6219   -0.5144    1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5113    0.9453    2.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2371    2.5533    0.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3779    3.0798    1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3171    2.2921    2.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1617   -2.5194    0.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4921   -2.3021   -1.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5190   -2.5767    1.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9394   -1.8848   -1.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1855   -2.6373    0.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0798   -2.7635   -1.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3846   -4.6953    0.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2076   -4.8979   -1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2072   -5.0211    1.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143   -4.9990    0.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9887   -6.1398    0.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9859   -5.1774   -1.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7527    0.8433    0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6583   -0.8236    1.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6306   -0.4097    0.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9445    0.2883   -2.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1905    1.1998    0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3566   -0.0738    1.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 22  1  0
 17 18  2  0
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 32 33  2  0
 32  6  1  0
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 19 32  1  6
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  7  6  2  0
 22 23  1  0
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  6  4  1  0
  4  2  1  0
  2  1  1  0
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 15 16  1  1
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 30 69  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       0.626   0.556  -5.128  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.080   1.385  -3.932  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.151   2.394  -4.334  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.634   0.471  -2.849  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.604  -0.266  -3.036  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.985   0.498  -1.514  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.693   0.883  -0.446  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.030   1.231  -0.535  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.557   1.225   0.812  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.925   0.500   0.814  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.922   1.204  -0.114  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.508   0.405   2.224  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.753  -0.838   0.326  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.480   0.574   1.681  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.186   0.912   0.957  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.636   2.284   1.347  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.123  -0.156   1.177  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.010  -0.679   2.289  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.847  -0.487   0.034  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.863  -2.035  -0.123  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.250  -2.647   0.092  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.289  -1.901  -0.747  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.501  -2.842  -0.723  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.938  -4.260  -0.528  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.418  -4.102  -0.379  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.802  -5.118   0.574  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.816  -4.267  -1.663  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.475  -0.442  -0.282  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.695  -0.208   0.618  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.717   0.372  -1.437  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.222   0.107   0.451  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.425   0.105  -1.315  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.215   0.206  -2.254  0.00  0.00           O+0
HETATM   34  H   UNK     0       0.187   1.195  -5.900  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.126  -0.183  -4.829  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.462   0.008  -5.576  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.221   1.941  -3.539  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.767   3.092  -5.085  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.482   2.976  -3.467  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.034   1.898  -4.752  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.692   2.273   1.111  0.00  0.00           H+0
HETATM   42  H   UNK     0       6.102   2.237   0.201  0.00  0.00           H+0
HETATM   43  H   UNK     0       6.881   0.673  -0.128  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.566   1.214  -1.151  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.642   1.395   2.671  0.00  0.00           H+0
HETATM   46  H   UNK     0       6.480  -0.102   2.209  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.868  -0.192   2.883  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.394  -0.767  -0.581  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.622  -0.514   1.732  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.511   0.945   2.711  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.237   2.553   0.742  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.378   3.080   1.218  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.317   2.292   2.396  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.162  -2.519   0.568  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.492  -2.302  -1.121  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.519  -2.577   1.156  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.939  -1.885  -1.791  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.186  -2.637   0.105  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.080  -2.764  -1.650  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.385  -4.695   0.374  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.208  -4.898  -1.377  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.207  -5.021   1.587  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.714  -4.999   0.623  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.989  -6.140   0.225  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.986  -5.177  -1.962  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.753   0.843   0.925  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.658  -0.824   1.523  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.631  -0.410   0.084  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.945   0.288  -2.037  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.191   1.200   0.337  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.357  -0.074   1.527  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    4    1    3   37                                             
CONECT    3    2   38   39   40                                             
CONECT    4    6    2    5                                                  
CONECT    5    4                                                            
CONECT    6   32    7    4                                                  
CONECT    7    6   15    8                                                  
CONECT    8    7    9                                                       
CONECT    9   10    8   14   41                                             
CONECT   10    9   11   12   13                                             
CONECT   11   10   42   43   44                                             
CONECT   12   10   45   46   47                                             
CONECT   13   10   48                                                       
CONECT   14    9   15   49   50                                             
CONECT   15   17    7   16   14                                             
CONECT   16   15   51   52   53                                             
CONECT   17   18   15   19                                                  
CONECT   18   17                                                            
CONECT   19   32   17   20   31                                             
CONECT   20   21   19   54   55                                             
CONECT   21   22   56   20   25                                             
CONECT   22   28   21   23   57                                             
CONECT   23   22   24   58   59                                             
CONECT   24   23   25   60   61                                             
CONECT   25   26   24   21   27                                             
CONECT   26   25   62   63   64                                             
CONECT   27   25   65                                                       
CONECT   28   22   29   31   30                                             
CONECT   29   28   66   67   68                                             
CONECT   30   28   69                                                       
CONECT   31   19   28   70   71                                             
CONECT   32   33    6   19                                                  
CONECT   33   32                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    2                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    3                                                            
CONECT   41    9                                                            
CONECT   42   11                                                            
CONECT   43   11                                                            
CONECT   44   11                                                            
CONECT   45   12                                                            
CONECT   46   12                                                            
CONECT   47   12                                                            
CONECT   48   13                                                            
CONECT   49   14                                                            
CONECT   50   14                                                            
CONECT   51   16                                                            
CONECT   52   16                                                            
CONECT   53   16                                                            
CONECT   54   20                                                            
CONECT   55   20                                                            
CONECT   56   21                                                            
CONECT   57   22                                                            
CONECT   58   23                                                            
CONECT   59   23                                                            
CONECT   60   24                                                            
CONECT   61   24                                                            
CONECT   62   26                                                            
CONECT   63   26                                                            
CONECT   64   26                                                            
CONECT   65   27                                                            
CONECT   66   29                                                            
CONECT   67   29                                                            
CONECT   68   29                                                            
CONECT   69   30                                                            
CONECT   70   31                                                            
CONECT   71   31                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  148    0
END

RDKit          3D

71 74  0  0  0  0  0  0  0  0999 V2000
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    0.9852    0.4978   -1.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0302    1.2309   -0.5345 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5569    1.2251    0.8121 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9246    0.4998    0.8136 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9219    1.2039   -0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5081    0.4050    2.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7534   -0.8383    0.3263 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4802    0.5735    1.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1860    0.9118    0.9569 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6357    2.2843    1.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4803   -0.1015    2.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8680   -0.1921    2.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3945   -0.7671   -0.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
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 28 22  1  0
 17 18  2  0
 21 22  1  0
 32 33  2  0
 32  6  1  0
 28 29  1  0
 15 17  1  0
 21 56  1  1
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  2  3  1  0
 20 19  1  0
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  2 37  1  1
  1 34  1  0
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M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₆H₃₈O₇

Average Mass

462.5830 Da

Monoisotopic Mass

462.26175 Da

IUPAC Name

(2S,3'R,3aS,3'aS,5R,7'R,7'aR)-3',7'-dihydroxy-2-(2-hydroxypropan-2-yl)-3',3a,7'-trimethyl-7-(2-methylpropanoyl)-1',2',3,3',3a,3'a,4,4',6,6',7',7'a-dodecahydro-2H-spiro[1-benzofuran-5,5'-indene]-4,6-dione

Traditional Name

(2S,3'R,3aS,3'aS,5R,7'R,7'aR)-3',7'-dihydroxy-2-(2-hydroxypropan-2-yl)-3',3a,7'-trimethyl-7-(2-methylpropanoyl)-1',2,2',3,3'a,4',6',7'a-octahydrospiro[1-benzofuran-5,5'-indene]-4,6-dione

CAS Registry Number

Not Available

SMILES

[H]OC(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])OC2=C(C(=O)C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)[C@]3(C(=O)[C@@]2(C([H])([H])[H])C1([H])[H])C([H])([H])[C@@]1([H])[C@@]([H])(C([H])([H])C([H])([H])[C@]1(O[H])C([H])([H])[H])[C@@](O[H])(C([H])([H])[H])C3([H])[H]

InChI Identifier

InChI=1S/C26H38O7/c1-13(2)18(27)17-19(28)26(10-15-14(25(7,32)12-26)8-9-24(15,6)31)21(29)23(5)11-16(22(3,4)30)33-20(17)23/h13-16,30-32H,8-12H2,1-7H3/t14-,15+,16+,23+,24-,25-,26+/m1/s1

InChI Key

CEXGIGHVGOKKPI-MQQMKJSOSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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, 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

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Hypericum chinense	JEOL database	Abe, S., et al, J. Nat. Prod. 75,484 (2012)

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	1.93	ALOGPS
logP	2.58	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	14.07	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	121.13 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	123.3 m³·mol⁻¹	ChemAxon
Polarizability	50.54 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

26286882

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57381298

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Abe, S., et al. (2012). Abe, S., et al, J. Nat. Prod. 75,484 (2012). J. Nat. Prod..

Showing NP-Card for chipericumin A (NP0036575)

MOL for NP0036575 (chipericumin A)

3D MOL for NP0036575 (chipericumin A)

3D SDF for NP0036575 (chipericumin A)

3D-SDF for NP0036575 (chipericumin A)

PDB for NP0036575 (chipericumin A)

3D PDB for NP0036575 (chipericumin A)

SMILES for NP0036575 (chipericumin A)

INCHI for NP0036575 (chipericumin A)

Structure for NP0036575 (chipericumin A)

3D Structure for NP0036575 (chipericumin A)