NP-MRD: Showing NP-Card for caesalpinolide C (NP0038024)

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Record Information

Version

2.0

Created at

2021-06-20 20:49:05 UTC

Updated at

2021-06-30 00:10:35 UTC

NP-MRD ID

NP0038024

Secondary Accession Numbers

None

Natural Product Identification

Common Name

caesalpinolide C

Provided By

JEOL Database JEOL Logo

Description

Caesalpinolide C belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. caesalpinolide C is found in Caesalpinia bonduc. caesalpinolide C was first documented in 2009 (Yadav, P. P., et al.). Based on a literature review very few articles have been published on Caesalpinolide C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122493D          

 54 57  0  0  0  0            999 V2000
    2.8565    1.9397    2.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1935    2.0848    1.3588 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2660    1.1207    0.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5381    1.3671    0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0952    0.0966    0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2446   -0.0591   -0.1713 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1297   -0.8621    0.2092 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9389   -0.3010    0.7343 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6335   -0.9156    1.9690 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7756   -0.4246   -0.2491 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5481    0.4272    0.1837 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9771    1.9192    0.3931 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7929    2.7992    0.8282 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4263    2.6774   -0.0875 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1351    3.2615   -1.3476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8559    1.1973   -0.2192 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3062    0.9704   -0.8024 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3525    1.6207    0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5706    1.5746   -2.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6226   -0.5463   -0.8252 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5349   -1.3932   -1.4680 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1936   -1.1918   -0.7709 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.7348    0.6126   -2.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5799    3.1052    1.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3202    2.2988   -0.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2318    3.2678    0.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9619    0.8568    0.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
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 20 17  1  0  0  0  0
 17 18  1  1  0  0  0
 23 11  1  0  0  0  0
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  8  3  1  0  0  0  0
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
 23 22  1  0  0  0  0
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  8 10  1  0  0  0  0
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 10 31  1  0  0  0  0
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  2 28  1  1  0  0  0
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  1 25  1  0  0  0  0
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  1 27  1  0  0  0  0
  9 30  1  0  0  0  0
M  END

     RDKit          3D

 54 57  0  0  0  0  0  0  0  0999 V2000
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    3.1935    2.0848    1.3588 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2660    1.1207    0.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5381    1.3671    0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0952    0.0966    0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2446   -0.0591   -0.1713 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1297   -0.8621    0.2092 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9389   -0.3010    0.7343 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6335   -0.9156    1.9690 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7756   -0.4246   -0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5481    0.4272    0.1837 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9771    1.9192    0.3931 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7929    2.7992    0.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4263    2.6774   -0.0875 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.8559    1.1973   -0.2192 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3062    0.9704   -0.8024 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3525    1.6207    0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5706    1.5746   -2.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6226   -0.5463   -0.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5349   -1.3932   -1.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3609    2.6472   -2.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202122493D          

 54 57  0  0  0  0            999 V2000
    2.8565    1.9397    2.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1935    2.0848    1.3588 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2660    1.1207    0.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5381    1.3671    0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0952    0.0966    0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2446   -0.0591   -0.1713 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1297   -0.8621    0.2092 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9389   -0.3010    0.7343 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6335   -0.9156    1.9690 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7756   -0.4246   -0.2491 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5481    0.4272    0.1837 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.1213   -0.1233   -1.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3202    2.2988   -0.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2029    1.3050    1.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3723    1.3339   -0.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3098    2.7140    0.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6279    1.4600   -2.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3609    2.6472   -2.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0094    1.0907   -2.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7663   -0.9038    0.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5728   -0.7300   -1.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4550   -1.1720   -2.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8178   -2.4503   -1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5378   -1.8539   -1.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2853   -1.5353    0.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2674    1.5615   -2.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0963    0.6471   -2.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4097   -0.1565   -2.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 17  1  0  0  0  0
 17 18  1  1  0  0  0
 23 11  1  0  0  0  0
 17 19  1  0  0  0  0
  8  3  1  0  0  0  0
 16 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 12  1  0  0  0  0
 11 12  1  0  0  0  0
 17 16  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  6  0  0  0
 23 16  1  0  0  0  0
 14 15  1  0  0  0  0
 11 10  1  0  0  0  0
 12 34  1  6  0  0  0
 12  2  1  0  0  0  0
 16 39  1  1  0  0  0
  8 10  1  0  0  0  0
  2  1  1  0  0  0  0
 21 20  1  0  0  0  0
  8  9  1  1  0  0  0
 21 22  1  0  0  0  0
 11 33  1  1  0  0  0
  3  2  1  0  0  0  0
  5  6  2  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 14 37  1  1  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
  2 28  1  1  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
  4 29  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 15 38  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  9 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0038024

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])[C@@]2([H])[C@]([H])(C3=C([H])C(=O)O[C@]3(O[H])C([H])([H])[C@]2([H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]12[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O4/c1-11-12-8-15(21)17-18(2,3)6-5-7-19(17,4)14(12)10-20(23)13(11)9-16(22)24-20/h9,11-12,14-15,17,21,23H,5-8,10H2,1-4H3/t11-,12+,14+,15-,17+,19-,20-/m1/s1

> <INCHI_KEY>
QEMZAEJTEVBQAN-LBLADREPSA-N

> <FORMULA>
C20H30O4

> <MOLECULAR_WEIGHT>
334.456

> <EXACT_MASS>
334.214409446

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
37.25570959309846

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,7S,8R,10S,11R,16R)-8,16-dihydroxy-2,6,6,11-tetramethyl-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadec-12-en-14-one

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
3.1457984103333336

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.04051646758643

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.261846114847236

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3302056451717744

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
91.4826

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,7S,8R,10S,11R,16R)-8,16-dihydroxy-2,6,6,11-tetramethyl-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadec-12-en-14-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 54 57  0  0  0  0  0  0  0  0999 V2000
    2.8565    1.9397    2.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1935    2.0848    1.3588 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2660    1.1207    0.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5381    1.3671    0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0952    0.0966    0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2446   -0.0591   -0.1713 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1297   -0.8621    0.2092 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9389   -0.3010    0.7343 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6335   -0.9156    1.9690 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7756   -0.4246   -0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5481    0.4272    0.1837 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9771    1.9192    0.3931 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7929    2.7992    0.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4263    2.6774   -0.0875 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1351    3.2615   -1.3476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8559    1.1973   -0.2192 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3062    0.9704   -0.8024 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3525    1.6207    0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5706    1.5746   -2.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6226   -0.5463   -0.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5349   -1.3932   -1.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1936   -1.1918   -0.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3003    0.2826   -0.7901 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7348    0.6126   -2.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2681    1.0411    3.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7671    1.8952    3.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2822    2.8024    3.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5799    3.1052    1.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0860    2.2909    0.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3875   -1.8301    1.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4946   -1.4806   -0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1213   -0.1233   -1.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2266    0.0456    1.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3202    2.2988   -0.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4758    2.5272    1.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1235    3.8449    0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2318    3.2678    0.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407    4.2071   -1.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9619    0.8568    0.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2029    1.3050    1.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3723    1.3339   -0.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3098    2.7140    0.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6279    1.4600   -2.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3609    2.6472   -2.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0094    1.0907   -2.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7663   -0.9038    0.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5728   -0.7300   -1.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4550   -1.1720   -2.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8178   -2.4503   -1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5378   -1.8539   -1.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2853   -1.5353    0.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2674    1.5615   -2.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0963    0.6471   -2.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4097   -0.1565   -2.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 17  1  0
 17 18  1  1
 23 11  1  0
 17 19  1  0
  8  3  1  0
 16 14  1  0
 14 13  1  0
 13 12  1  0
 11 12  1  0
 17 16  1  0
  3  4  2  0
  4  5  1  0
  5  7  1  0
  7  8  1  0
 23 22  1  0
 23 24  1  6
 23 16  1  0
 14 15  1  0
 11 10  1  0
 12 34  1  6
 12  2  1  0
 16 39  1  1
  8 10  1  0
  2  1  1  0
 21 20  1  0
  8  9  1  1
 21 22  1  0
 11 33  1  1
  3  2  1  0
  5  6  2  0
 21 48  1  0
 21 49  1  0
 20 46  1  0
 20 47  1  0
 22 50  1  0
 22 51  1  0
 14 37  1  1
 13 35  1  0
 13 36  1  0
 10 31  1  0
 10 32  1  0
  2 28  1  1
 18 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 19 45  1  0
  4 29  1  0
 24 52  1  0
 24 53  1  0
 24 54  1  0
 15 38  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  9 30  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       2.857   1.940   2.847  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.193   2.085   1.359  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.266   1.121   0.961  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.538   1.367   0.660  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.095   0.097   0.199  0.00  0.00           C+0
HETATM    6  O   UNK     0       7.245  -0.059  -0.171  0.00  0.00           O+0
HETATM    7  O   UNK     0       5.130  -0.862   0.209  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.939  -0.301   0.734  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.634  -0.916   1.969  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.776  -0.425  -0.249  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.548   0.427   0.184  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.977   1.919   0.393  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.793   2.799   0.828  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.426   2.677  -0.088  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.135   3.261  -1.348  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.856   1.197  -0.219  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.306   0.970  -0.802  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.353   1.621   0.146  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.571   1.575  -2.194  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.623  -0.546  -0.825  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.535  -1.393  -1.468  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.194  -1.192  -0.771  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.300   0.283  -0.790  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.735   0.613  -2.239  0.00  0.00           C+0
HETATM   25  H   UNK     0       2.268   1.041   3.055  0.00  0.00           H+0
HETATM   26  H   UNK     0       3.767   1.895   3.455  0.00  0.00           H+0
HETATM   27  H   UNK     0       2.282   2.802   3.201  0.00  0.00           H+0
HETATM   28  H   UNK     0       3.580   3.105   1.225  0.00  0.00           H+0
HETATM   29  H   UNK     0       6.086   2.291   0.680  0.00  0.00           H+0
HETATM   30  H   UNK     0       3.388  -1.830   1.754  0.00  0.00           H+0
HETATM   31  H   UNK     0       2.495  -1.481  -0.326  0.00  0.00           H+0
HETATM   32  H   UNK     0       3.121  -0.123  -1.245  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.227   0.046   1.164  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.320   2.299  -0.580  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.476   2.527   1.842  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.123   3.845   0.860  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.232   3.268   0.359  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.041   4.207  -1.204  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.962   0.857   0.826  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.203   1.305   1.184  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.372   1.334  -0.139  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.310   2.714   0.115  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.628   1.460  -2.466  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.361   2.647  -2.223  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.009   1.091  -2.991  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.766  -0.904   0.204  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.573  -0.730  -1.343  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.455  -1.172  -2.537  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.818  -2.450  -1.395  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.538  -1.854  -1.249  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.285  -1.535   0.268  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.267   1.562  -2.323  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.096   0.647  -2.938  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.410  -0.157  -2.632  0.00  0.00           H+0
CONECT    1    2   25   26   27                                             
CONECT    2   12    1    3   28                                             
CONECT    3    8    4    2                                                  
CONECT    4    3    5   29                                                  
CONECT    5    4    7    6                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    3    7   10    9                                             
CONECT    9    8   30                                                       
CONECT   10   11    8   31   32                                             
CONECT   11   23   12   10   33                                             
CONECT   12   13   11   34    2                                             
CONECT   13   14   12   35   36                                             
CONECT   14   16   13   15   37                                             
CONECT   15   14   38                                                       
CONECT   16   14   17   23   39                                             
CONECT   17   20   18   19   16                                             
CONECT   18   17   40   41   42                                             
CONECT   19   17   43   44   45                                             
CONECT   20   17   21   46   47                                             
CONECT   21   20   22   48   49                                             
CONECT   22   23   21   50   51                                             
CONECT   23   11   22   24   16                                             
CONECT   24   23   52   53   54                                             
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    2                                                            
CONECT   29    4                                                            
CONECT   30    9                                                            
CONECT   31   10                                                            
CONECT   32   10                                                            
CONECT   33   11                                                            
CONECT   34   12                                                            
CONECT   35   13                                                            
CONECT   36   13                                                            
CONECT   37   14                                                            
CONECT   38   15                                                            
CONECT   39   16                                                            
CONECT   40   18                                                            
CONECT   41   18                                                            
CONECT   42   18                                                            
CONECT   43   19                                                            
CONECT   44   19                                                            
CONECT   45   19                                                            
CONECT   46   20                                                            
CONECT   47   20                                                            
CONECT   48   21                                                            
CONECT   49   21                                                            
CONECT   50   22                                                            
CONECT   51   22                                                            
CONECT   52   24                                                            
CONECT   53   24                                                            
CONECT   54   24                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  114    0
END

RDKit          3D

54 57  0  0  0  0  0  0  0  0999 V2000
    2.8565    1.9397    2.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7929    2.7992    0.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6226   -0.5463   -0.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3003    0.2826   -0.7901 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7348    0.6126   -2.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2681    1.0411    3.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7671    1.8952    3.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2822    2.8024    3.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5799    3.1052    1.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0860    2.2909    0.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3875   -1.8301    1.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4946   -1.4806   -0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1213   -0.1233   -1.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2266    0.0456    1.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3202    2.2988   -0.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4758    2.5272    1.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1235    3.8449    0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2318    3.2678    0.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407    4.2071   -1.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9619    0.8568    0.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2029    1.3050    1.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3723    1.3339   -0.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3098    2.7140    0.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6279    1.4600   -2.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3609    2.6472   -2.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0094    1.0907   -2.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7663   -0.9038    0.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5728   -0.7300   -1.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4550   -1.1720   -2.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8178   -2.4503   -1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5378   -1.8539   -1.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2853   -1.5353    0.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2674    1.5615   -2.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0963    0.6471   -2.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4097   -0.1565   -2.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 17  1  0
 17 18  1  1
 23 11  1  0
 17 19  1  0
  8  3  1  0
 16 14  1  0
 14 13  1  0
 13 12  1  0
 11 12  1  0
 17 16  1  0
  3  4  2  0
  4  5  1  0
  5  7  1  0
  7  8  1  0
 23 22  1  0
 23 24  1  6
 23 16  1  0
 14 15  1  0
 11 10  1  0
 12 34  1  6
 12  2  1  0
 16 39  1  1
  8 10  1  0
  2  1  1  0
 21 20  1  0
  8  9  1  1
 21 22  1  0
 11 33  1  1
  3  2  1  0
  5  6  2  0
 21 48  1  0
 21 49  1  0
 20 46  1  0
 20 47  1  0
 22 50  1  0
 22 51  1  0
 14 37  1  1
 13 35  1  0
 13 36  1  0
 10 31  1  0
 10 32  1  0
  2 28  1  1
 18 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 19 45  1  0
  4 29  1  0
 24 52  1  0
 24 53  1  0
 24 54  1  0
 15 38  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  9 30  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₃₀O₄

Average Mass

334.4560 Da

Monoisotopic Mass

334.21441 Da

IUPAC Name

(1S,2R,7S,8R,10S,11R,16R)-8,16-dihydroxy-2,6,6,11-tetramethyl-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadec-12-en-14-one

Traditional Name

(1S,2R,7S,8R,10S,11R,16R)-8,16-dihydroxy-2,6,6,11-tetramethyl-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadec-12-en-14-one

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])[C@@]2([H])[C@]([H])(C3=C([H])C(=O)O[C@]3(O[H])C([H])([H])[C@]2([H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]12[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C20H30O4/c1-11-12-8-15(21)17-18(2,3)6-5-7-19(17,4)14(12)10-20(23)13(11)9-16(22)24-20/h9,11-12,14-15,17,21,23H,5-8,10H2,1-4H3/t11-,12+,14+,15-,17+,19-,20-/m1/s1

InChI Key

QEMZAEJTEVBQAN-LBLADREPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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
Guilandina bonduc	JEOL database	Yadav, P. P., et al, Phytochemistry 70, 256 (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	2.24	ALOGPS
logP	3.15	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	11.26	ChemAxon
pKa (Strongest Basic)	-0.33	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	91.48 m³·mol⁻¹	ChemAxon
Polarizability	37.26 Å³	ChemAxon
Number of Rings	4	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

28286073

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

42603808

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yadav, P. P., et al. (2009). Yadav, P. P., et al, Phytochemistry 70, 256 (2009). Phytochem..

Showing NP-Card for caesalpinolide C (NP0038024)

MOL for NP0038024 (caesalpinolide C)

3D MOL for NP0038024 (caesalpinolide C)

3D SDF for NP0038024 (caesalpinolide C)

3D-SDF for NP0038024 (caesalpinolide C)

PDB for NP0038024 (caesalpinolide C)

3D PDB for NP0038024 (caesalpinolide C)

SMILES for NP0038024 (caesalpinolide C)

INCHI for NP0038024 (caesalpinolide C)

Structure for NP0038024 (caesalpinolide C)

3D Structure for NP0038024 (caesalpinolide C)