NP-MRD: Showing NP-Card for atropurpuran (NP0038110)

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Record Information

Version

2.0

Created at

2021-06-20 20:53:15 UTC

Updated at

2021-06-30 00:10:43 UTC

NP-MRD ID

NP0038110

Secondary Accession Numbers

None

Natural Product Identification

Common Name

atropurpuran

Provided By

JEOL Database JEOL Logo

Description

atropurpuran is found in A. hemsleyanum var. atropurpureum. atropurpuran was first documented in 2009 (Tang, P., et al.). Based on a literature review very few articles have been published on (1S,2S,7R,8S,10S,12R,14R)-14-hydroxy-7-methyl-13-methylidene-9-oxopentacyclo[6.6.2.1²,¹².0¹,¹⁰.0³,⁸]Heptadec-3-ene-7-carbaldehyde.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122533D          

 47 51  0  0  0  0            999 V2000
   -2.9097   -3.2387   -3.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3521   -2.3310   -3.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8986   -2.3833   -2.6282 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1980   -1.1462   -3.2218 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8967    0.1466   -2.7482 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0875    1.0500   -2.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1159    1.4504   -2.5445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2811    1.3513   -0.5290 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7072    1.9619   -0.5489 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7238    1.0776   -1.2760 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0609   -0.2105   -1.7781 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4129   -0.9706   -0.5699 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8448   -2.3213   -1.0899 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3419   -0.0697    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5296   -0.5135    0.9809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7032    0.2753    1.4756 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0154    1.4802    0.5873 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7451    2.2824    0.2151 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1725    2.9064    1.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1652    3.4464   -0.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4812    4.4527   -0.8584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0767   -1.1234   -2.5089 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0773   -1.5477   -1.5934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9449   -3.1611   -4.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3394   -4.0805   -4.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100   -3.2985   -2.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2327   -1.1908   -4.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8636   -1.1593   -2.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2749    0.7161   -3.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6967    2.9462   -1.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0793    2.1166    0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5549    0.8497   -0.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1584    1.6350   -2.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1712   -1.1680    0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4377   -3.1435   -0.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1875   -2.4931   -0.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4341   -1.5214    1.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5849   -0.3757    1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5135    0.5919    2.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5188    1.1280   -0.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7470    2.1237    1.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6080    3.6473    1.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9558    3.4360    2.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2581    2.1527    2.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1226    3.3310   -1.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5630   -0.5754   -3.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5428   -2.2990   -1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
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  8  6  1  6  0  0  0
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  4  3  1  0  0  0  0
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 14  8  1  0  0  0  0
 11 22  1  0  0  0  0
 22  2  1  0  0  0  0
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  8  9  1  0  0  0  0
 11 10  1  1  0  0  0
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 18 19  1  0  0  0  0
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 17 18  1  0  0  0  0
  5 29  1  6  0  0  0
 18 20  1  6  0  0  0
 22 23  1  0  0  0  0
 14 12  1  0  0  0  0
  3 26  1  6  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
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 15 37  1  0  0  0  0
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  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 22 46  1  6  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 23 47  1  0  0  0  0
M  END

     RDKit          3D

 47 51  0  0  0  0  0  0  0  0999 V2000
   -2.9097   -3.2387   -3.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3521   -2.3310   -3.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8986   -2.3833   -2.6282 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1980   -1.1462   -3.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8967    0.1466   -2.7482 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0875    1.0500   -2.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1159    1.4504   -2.5445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2811    1.3513   -0.5290 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7072    1.9619   -0.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7238    1.0776   -1.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0609   -0.2105   -1.7781 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4129   -0.9706   -0.5699 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.7032    0.2753    1.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0154    1.4802    0.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7451    2.2824    0.2151 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1725    2.9064    1.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1652    3.4464   -0.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4812    4.4527   -0.8584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0767   -1.1234   -2.5089 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0773   -1.5477   -1.5934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9449   -3.1611   -4.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3394   -4.0805   -4.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100   -3.2985   -2.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2327   -1.1908   -4.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8636   -1.1593   -2.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2749    0.7161   -3.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6967    2.9462   -1.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202122533D          

 47 51  0  0  0  0            999 V2000
   -2.9097   -3.2387   -3.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3521   -2.3310   -3.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5296   -0.5135    0.9809 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0154    1.4802    0.5873 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.1725    2.9064    1.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1652    3.4464   -0.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 20  1  6  0  0  0
 22 23  1  0  0  0  0
 14 12  1  0  0  0  0
  3 26  1  6  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 15 37  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 22 46  1  6  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 23 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0038110

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C(=C([H])[H])[C@@]2([H])C([H])([H])[C@]3([H])C(=O)[C@@]45C(=C([H])C([H])([H])C([H])([H])[C@]4(C([H])=O)C([H])([H])[H])[C@]([H])(C2([H])[H])[C@]13C([H])([H])C5([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O3/c1-11-12-8-14-13-4-3-5-18(2,10-21)20(13)7-6-19(14,16(11)22)15(9-12)17(20)23/h4,10,12,14-16,22H,1,3,5-9H2,2H3/t12-,14+,15-,16-,18+,19+,20-/m1/s1

> <INCHI_KEY>
SONOJNIOSBMGDY-NKEQSYLDSA-N

> <FORMULA>
C20H24O3

> <MOLECULAR_WEIGHT>
312.409

> <EXACT_MASS>
312.172544633

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
34.00870563636387

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,7R,8S,10S,12R,14R)-14-hydroxy-7-methyl-13-methylidene-9-oxopentacyclo[6.6.2.1^{2,12}.0^{1,10}.0^{3,8}]heptadec-3-ene-7-carbaldehyde

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
2.136139773000001

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.469017609850145

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.110158172933481

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1879645747590795

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
87.51419999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,7R,8S,10S,12R,14R)-14-hydroxy-7-methyl-13-methylidene-9-oxopentacyclo[6.6.2.1^{2,12}.0^{1,10}.0^{3,8}]heptadec-3-ene-7-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 47 51  0  0  0  0  0  0  0  0999 V2000
   -2.9097   -3.2387   -3.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3521   -2.3310   -3.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8986   -2.3833   -2.6282 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1980   -1.1462   -3.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8967    0.1466   -2.7482 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0875    1.0500   -2.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1159    1.4504   -2.5445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2811    1.3513   -0.5290 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7072    1.9619   -0.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7238    1.0776   -1.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0609   -0.2105   -1.7781 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4129   -0.9706   -0.5699 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8448   -2.3213   -1.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3419   -0.0697    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5296   -0.5135    0.9809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7032    0.2753    1.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0154    1.4802    0.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7451    2.2824    0.2151 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1725    2.9064    1.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1652    3.4464   -0.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4812    4.4527   -0.8584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0767   -1.1234   -2.5089 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0773   -1.5477   -1.5934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9449   -3.1611   -4.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3394   -4.0805   -4.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100   -3.2985   -2.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2327   -1.1908   -4.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8636   -1.1593   -2.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2749    0.7161   -3.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6967    2.9462   -1.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0793    2.1166    0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5549    0.8497   -0.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1584    1.6350   -2.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1712   -1.1680    0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4377   -3.1435   -0.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1875   -2.4931   -0.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4341   -1.5214    1.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5849   -0.3757    1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5135    0.5919    2.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5188    1.1280   -0.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7470    2.1237    1.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6080    3.6473    1.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9558    3.4360    2.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2581    2.1527    2.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1226    3.3310   -1.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5630   -0.5754   -3.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5428   -2.2990   -1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  2  0
  8  6  1  6
 20 45  1  0
  6  5  1  0
  6  7  2  0
  5 11  1  0
  5  4  1  0
 12 11  1  0
 12 13  1  0
 18  8  1  0
 13  3  1  0
  4  3  1  0
 14 15  2  0
  3  2  1  0
 14  8  1  0
 11 22  1  0
 22  2  1  0
 16 17  1  0
  2  1  2  3
 16 15  1  0
  8  9  1  0
 11 10  1  1
 10  9  1  0
 18 19  1  0
 12 34  1  1
 17 18  1  0
  5 29  1  6
 18 20  1  6
 22 23  1  0
 14 12  1  0
  3 26  1  6
 16 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 15 37  1  0
 19 42  1  0
 19 43  1  0
 19 44  1  0
  4 27  1  0
  4 28  1  0
 13 35  1  0
 13 36  1  0
 22 46  1  6
  1 24  1  0
  1 25  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 23 47  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      -2.910  -3.239  -3.871  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.352  -2.331  -3.054  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.899  -2.383  -2.628  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.198  -1.146  -3.222  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.897   0.147  -2.748  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.088   1.050  -2.001  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.116   1.450  -2.545  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.281   1.351  -0.529  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.707   1.962  -0.549  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.724   1.078  -1.276  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.061  -0.211  -1.778  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.413  -0.971  -0.570  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.845  -2.321  -1.090  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.342  -0.070   0.056  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.530  -0.514   0.981  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.703   0.275   1.476  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.015   1.480   0.587  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.745   2.282   0.215  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.173   2.906   1.512  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.165   3.446  -0.684  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.481   4.453  -0.858  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.077  -1.123  -2.509  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.077  -1.548  -1.593  0.00  0.00           O+0
HETATM   24  H   UNK     0      -3.945  -3.161  -4.189  0.00  0.00           H+0
HETATM   25  H   UNK     0      -2.339  -4.080  -4.254  0.00  0.00           H+0
HETATM   26  H   UNK     0      -0.410  -3.299  -2.982  0.00  0.00           H+0
HETATM   27  H   UNK     0      -0.233  -1.191  -4.318  0.00  0.00           H+0
HETATM   28  H   UNK     0       0.864  -1.159  -2.946  0.00  0.00           H+0
HETATM   29  H   UNK     0      -1.275   0.716  -3.606  0.00  0.00           H+0
HETATM   30  H   UNK     0      -1.697   2.946  -1.032  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.079   2.117   0.471  0.00  0.00           H+0
HETATM   32  H   UNK     0      -3.555   0.850  -0.597  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.158   1.635  -2.115  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.171  -1.168   0.200  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.438  -3.143  -0.668  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.188  -2.493  -0.765  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.434  -1.521   1.381  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.585  -0.376   1.504  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.514   0.592   2.507  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.519   1.128  -0.323  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.747   2.124   1.093  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.608   3.647   1.306  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.956   3.436   2.068  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.258   2.153   2.179  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.123   3.331  -1.222  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.563  -0.575  -3.325  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.543  -2.299  -1.998  0.00  0.00           H+0
CONECT    1    2   24   25                                                  
CONECT    2    3   22    1                                                  
CONECT    3   13    4    2   26                                             
CONECT    4    5    3   27   28                                             
CONECT    5    6   11    4   29                                             
CONECT    6    8    5    7                                                  
CONECT    7    6                                                            
CONECT    8    6   18   14    9                                             
CONECT    9    8   10   30   31                                             
CONECT   10   11    9   32   33                                             
CONECT   11    5   12   22   10                                             
CONECT   12   11   13   34   14                                             
CONECT   13   12    3   35   36                                             
CONECT   14   15    8   12                                                  
CONECT   15   14   16   37                                                  
CONECT   16   17   15   38   39                                             
CONECT   17   16   18   40   41                                             
CONECT   18    8   19   17   20                                             
CONECT   19   18   42   43   44                                             
CONECT   20   21   45   18                                                  
CONECT   21   20                                                            
CONECT   22   11    2   23   46                                             
CONECT   23   22   47                                                       
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    3                                                            
CONECT   27    4                                                            
CONECT   28    4                                                            
CONECT   29    5                                                            
CONECT   30    9                                                            
CONECT   31    9                                                            
CONECT   32   10                                                            
CONECT   33   10                                                            
CONECT   34   12                                                            
CONECT   35   13                                                            
CONECT   36   13                                                            
CONECT   37   15                                                            
CONECT   38   16                                                            
CONECT   39   16                                                            
CONECT   40   17                                                            
CONECT   41   17                                                            
CONECT   42   19                                                            
CONECT   43   19                                                            
CONECT   44   19                                                            
CONECT   45   20                                                            
CONECT   46   22                                                            
CONECT   47   23                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  102    0
END

RDKit          3D

47 51  0  0  0  0  0  0  0  0999 V2000
   -2.9097   -3.2387   -3.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3521   -2.3310   -3.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8986   -2.3833   -2.6282 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1980   -1.1462   -3.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8967    0.1466   -2.7482 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0875    1.0500   -2.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1159    1.4504   -2.5445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2811    1.3513   -0.5290 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7072    1.9619   -0.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7238    1.0776   -1.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0609   -0.2105   -1.7781 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4129   -0.9706   -0.5699 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8448   -2.3213   -1.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3419   -0.0697    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5296   -0.5135    0.9809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7032    0.2753    1.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0154    1.4802    0.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7451    2.2824    0.2151 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1725    2.9064    1.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1652    3.4464   -0.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4812    4.4527   -0.8584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0767   -1.1234   -2.5089 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0773   -1.5477   -1.5934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9449   -3.1611   -4.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3394   -4.0805   -4.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100   -3.2985   -2.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2327   -1.1908   -4.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8636   -1.1593   -2.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2749    0.7161   -3.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6967    2.9462   -1.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0793    2.1166    0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5549    0.8497   -0.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1584    1.6350   -2.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1712   -1.1680    0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4377   -3.1435   -0.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1875   -2.4931   -0.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4341   -1.5214    1.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5849   -0.3757    1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5135    0.5919    2.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5188    1.1280   -0.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7470    2.1237    1.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6080    3.6473    1.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9558    3.4360    2.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2581    2.1527    2.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1226    3.3310   -1.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5630   -0.5754   -3.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5428   -2.2990   -1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  2  0
  8  6  1  6
 20 45  1  0
  6  5  1  0
  6  7  2  0
  5 11  1  0
  5  4  1  0
 12 11  1  0
 12 13  1  0
 18  8  1  0
 13  3  1  0
  4  3  1  0
 14 15  2  0
  3  2  1  0
 14  8  1  0
 11 22  1  0
 22  2  1  0
 16 17  1  0
  2  1  2  3
 16 15  1  0
  8  9  1  0
 11 10  1  1
 10  9  1  0
 18 19  1  0
 12 34  1  1
 17 18  1  0
  5 29  1  6
 18 20  1  6
 22 23  1  0
 14 12  1  0
  3 26  1  6
 16 38  1  0
 16 39  1  0
 17 40  1  0
 17 41  1  0
 15 37  1  0
 19 42  1  0
 19 43  1  0
 19 44  1  0
  4 27  1  0
  4 28  1  0
 13 35  1  0
 13 36  1  0
 22 46  1  6
  1 24  1  0
  1 25  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 23 47  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₄O₃

Average Mass

312.4090 Da

Monoisotopic Mass

312.17254 Da

IUPAC Name

(1S,2S,7R,8S,10S,12R,14R)-14-hydroxy-7-methyl-13-methylidene-9-oxopentacyclo[6.6.2.1^{2,12}.0^{1,10}.0^{3,8}]heptadec-3-ene-7-carbaldehyde

Traditional Name

(1S,2S,7R,8S,10S,12R,14R)-14-hydroxy-7-methyl-13-methylidene-9-oxopentacyclo[6.6.2.1^{2,12}.0^{1,10}.0^{3,8}]heptadec-3-ene-7-carbaldehyde

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C(=C([H])[H])[C@@]2([H])C([H])([H])[C@]3([H])C(=O)[C@@]45C(=C([H])C([H])([H])C([H])([H])[C@]4(C([H])=O)C([H])([H])[H])[C@]([H])(C2([H])[H])[C@]13C([H])([H])C5([H])[H]

InChI Identifier

InChI=1S/C20H24O3/c1-11-12-8-14-13-4-3-5-18(2,10-21)20(13)7-6-19(14,16(11)22)15(9-12)17(20)23/h4,10,12,14-16,22H,1,3,5-9H2,2H3/t12-,14+,15-,16-,18+,19+,20-/m1/s1

InChI Key

SONOJNIOSBMGDY-NKEQSYLDSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, NULL, 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
Aconitum hemsleyanum var. atropurpureum	JEOL database	Tang, P., et al, Tetrahedron Lett. 50, 460 (2009)

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	2.83	ALOGPS
logP	2.14	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	14.11	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	87.51 m³·mol⁻¹	ChemAxon
Polarizability	34.01 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28285989

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

138972028

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tang, P., et al. (2009). Tang, P., et al, Tetrahedron Lett. 50, 460 (2009). Tetrahedron Lett.

Showing NP-Card for atropurpuran (NP0038110)

MOL for NP0038110 (atropurpuran)

3D MOL for NP0038110 (atropurpuran)

3D SDF for NP0038110 (atropurpuran)

3D-SDF for NP0038110 (atropurpuran)

PDB for NP0038110 (atropurpuran)

3D PDB for NP0038110 (atropurpuran)

SMILES for NP0038110 (atropurpuran)

INCHI for NP0038110 (atropurpuran)

Structure for NP0038110 (atropurpuran)

3D Structure for NP0038110 (atropurpuran)