NP-MRD: Showing NP-Card for iso-Sacacarin (NP0030280)

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Record Information

Version

2.0

Created at

2021-06-19 21:40:50 UTC

Updated at

2021-06-29 23:58:09 UTC

NP-MRD ID

NP0030280

Secondary Accession Numbers

None

Natural Product Identification

Common Name

iso-Sacacarin

Provided By

JEOL Database JEOL Logo

Description

(1S,6S,7R,13R)-7-[2-(furan-3-yl)ethyl]-2,13-dimethyl-9-oxatricyclo[5.3.3.0¹,⁶]Tridec-2-ene-4,8-dione belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. iso-Sacacarin is found in Croton cajucara. iso-Sacacarin was first documented in 2003 ( Maciel, M. A. M., et al.). Based on a literature review very few articles have been published on (1S,6S,7R,13R)-7-[2-(furan-3-yl)ethyl]-2,13-dimethyl-9-oxatricyclo[5.3.3.0¹,⁶]Tridec-2-ene-4,8-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123403D          

 48 51  0  0  0  0            999 V2000
    1.0107    2.0817    3.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1241    1.7593    2.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2360    2.7520    1.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1843    2.5324    0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4835    3.4727   -0.4791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8047    1.1655    0.0963 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8387    0.0649    0.5696 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3690    0.3111    2.0269 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7707   -0.6957    2.3388 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3913   -2.1568    2.1261 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2397   -2.3985    0.7479 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6286   -3.8787    0.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959   -1.3829    0.4342 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9930   -1.6371   -0.9923 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0137   -1.4916   -2.1653 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6982   -1.6337   -3.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2490   -0.5952   -4.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -1.2016   -5.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5799   -2.5435   -5.3478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9320   -2.8003   -4.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5297   -1.6061    1.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4846   -2.3415    1.2133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4094   -1.0355    2.6625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5611    0.0835    2.9746 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9959    1.6205    3.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5601    1.7231    4.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1682    3.1601    3.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1084    3.7747    1.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7541    1.1508    0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0220    1.0478   -0.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0522    0.1441   -0.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1095   -0.5911    3.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6407   -0.4669    1.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2843   -2.4870    2.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2947   -2.7715    2.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5603   -2.2288    0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299   -4.1463    1.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9494   -4.1350   -0.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2314   -4.5182    0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4335   -2.6422   -1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8546   -0.9738   -1.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2243   -2.2486   -2.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5167   -0.5163   -2.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2648    0.4654   -4.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2838   -0.8389   -6.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7114   -3.8421   -3.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2097   -0.0664    4.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2196    0.9603    3.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
 20 19  1  0  0  0  0
 19 18  1  0  0  0  0
 15 14  1  0  0  0  0
  4  3  1  0  0  0  0
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 17 16  1  0  0  0  0
  4  5  2  0  0  0  0
 16 20  2  0  0  0  0
  2  1  1  0  0  0  0
  7 31  1  6  0  0  0
 13 14  1  6  0  0  0
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 11 12  1  0  0  0  0
 13 21  1  0  0  0  0
  3  2  2  0  0  0  0
 21 22  2  0  0  0  0
 16 15  1  0  0  0  0
  8  2  1  6  0  0  0
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  7  6  1  0  0  0  0
 21 23  1  0  0  0  0
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 15 42  1  0  0  0  0
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 14 40  1  0  0  0  0
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  3 28  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  6  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
M  END

     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
    1.0107    2.0817    3.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1241    1.7593    2.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2360    2.7520    1.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1843    2.5324    0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4835    3.4727   -0.4791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8047    1.1655    0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8387    0.0649    0.5696 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3690    0.3111    2.0269 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7707   -0.6957    2.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3913   -2.1568    2.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2397   -2.3985    0.7479 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6286   -3.8787    0.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959   -1.3829    0.4342 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9930   -1.6371   -0.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0137   -1.4916   -2.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6982   -1.6337   -3.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2490   -0.5952   -4.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -1.2016   -5.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5799   -2.5435   -5.3478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9320   -2.8003   -4.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5297   -1.6061    1.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4846   -2.3415    1.2133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4094   -1.0355    2.6625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5611    0.0835    2.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9959    1.6205    3.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5601    1.7231    4.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1682    3.1601    3.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1084    3.7747    1.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7541    1.1508    0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0220    1.0478   -0.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0522    0.1441   -0.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1095   -0.5911    3.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6407   -0.4669    1.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5603   -2.2288    0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299   -4.1463    1.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9494   -4.1350   -0.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2314   -4.5182    0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4335   -2.6422   -1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2243   -2.2486   -2.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2838   -0.8389   -6.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  1  0
 20 19  1  0
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 15 14  1  0
  4  3  1  0
 18 17  2  0
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  3  2  2  0
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M  END


  Mrv1652306192123403D          

 48 51  0  0  0  0            999 V2000
    1.0107    2.0817    3.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1241    1.7593    2.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2360    2.7520    1.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1843    2.5324    0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4835    3.4727   -0.4791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8047    1.1655    0.0963 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8387    0.0649    0.5696 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3690    0.3111    2.0269 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7707   -0.6957    2.3388 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3913   -2.1568    2.1261 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2397   -2.3985    0.7479 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6286   -3.8787    0.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959   -1.3829    0.4342 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9930   -1.6371   -0.9923 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0137   -1.4916   -2.1653 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6982   -1.6337   -3.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2490   -0.5952   -4.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -1.2016   -5.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9320   -2.8003   -4.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5297   -1.6061    1.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4846   -2.3415    1.2133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4094   -1.0355    2.6625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5611    0.0835    2.9746 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9959    1.6205    3.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5601    1.7231    4.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1682    3.1601    3.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8546   -0.9738   -1.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2243   -2.2486   -2.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5167   -0.5163   -2.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2648    0.4654   -4.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2097   -0.0664    4.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2196    0.9603    3.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
 20 19  1  0  0  0  0
 19 18  1  0  0  0  0
 15 14  1  0  0  0  0
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 16 20  2  0  0  0  0
  2  1  1  0  0  0  0
  7 31  1  6  0  0  0
 13 14  1  6  0  0  0
  4  6  1  0  0  0  0
 11 12  1  0  0  0  0
 13 21  1  0  0  0  0
  3  2  2  0  0  0  0
 21 22  2  0  0  0  0
 16 15  1  0  0  0  0
  8  2  1  6  0  0  0
  8 24  1  0  0  0  0
  7  6  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 46  1  0  0  0  0
 18 45  1  0  0  0  0
 17 44  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
  3 28  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  6  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030280

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C(=C([H])O1)C([H])([H])C([H])([H])[C@]12C(=O)OC([H])([H])[C@@]3(C(=C([H])C(=O)C([H])([H])[C@]13[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O4/c1-13-3-6-19-12-24-18(22)20(13,7-4-15-5-8-23-11-15)17(19)10-16(21)9-14(19)2/h5,8-9,11,13,17H,3-4,6-7,10,12H2,1-2H3/t13-,17+,19-,20-/m1/s1

> <INCHI_KEY>
JCWJBKPXVPKYIZ-ISJOWMGUSA-N

> <FORMULA>
C20H24O4

> <MOLECULAR_WEIGHT>
328.408

> <EXACT_MASS>
328.167459253

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
35.48147430645196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,6S,7R,13R)-7-[2-(furan-3-yl)ethyl]-2,13-dimethyl-9-oxatricyclo[5.3.3.0^{1,6}]tridec-2-ene-4,8-dione

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
3.6415404686666655

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.766526202602524

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8720242480403595

> <JCHEM_POLAR_SURFACE_AREA>
56.510000000000005

> <JCHEM_REFRACTIVITY>
89.9772

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,6S,7R,13R)-7-[2-(furan-3-yl)ethyl]-2,13-dimethyl-9-oxatricyclo[5.3.3.0^{1,6}]tridec-2-ene-4,8-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
    1.0107    2.0817    3.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1241    1.7593    2.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2360    2.7520    1.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1843    2.5324    0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4835    3.4727   -0.4791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8047    1.1655    0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8387    0.0649    0.5696 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3690    0.3111    2.0269 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7707   -0.6957    2.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3913   -2.1568    2.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2397   -2.3985    0.7479 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6286   -3.8787    0.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959   -1.3829    0.4342 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9930   -1.6371   -0.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0137   -1.4916   -2.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6982   -1.6337   -3.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2490   -0.5952   -4.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -1.2016   -5.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5799   -2.5435   -5.3478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9320   -2.8003   -4.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5297   -1.6061    1.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4846   -2.3415    1.2133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4094   -1.0355    2.6625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5611    0.0835    2.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9959    1.6205    3.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5601    1.7231    4.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1682    3.1601    3.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1084    3.7747    1.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7541    1.1508    0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0220    1.0478   -0.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0522    0.1441   -0.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1095   -0.5911    3.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6407   -0.4669    1.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2843   -2.4870    2.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2947   -2.7715    2.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5603   -2.2288    0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299   -4.1463    1.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9494   -4.1350   -0.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2314   -4.5182    0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4335   -2.6422   -1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8546   -0.9738   -1.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2243   -2.2486   -2.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5167   -0.5163   -2.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2648    0.4654   -4.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2838   -0.8389   -6.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7114   -3.8421   -3.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2097   -0.0664    4.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2196    0.9603    3.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0
 20 19  1  0
 19 18  1  0
 15 14  1  0
  4  3  1  0
 18 17  2  0
  7 13  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 13  1  0
 17 16  1  0
  4  5  2  0
 16 20  2  0
  2  1  1  0
  7 31  1  6
 13 14  1  6
  4  6  1  0
 11 12  1  0
 13 21  1  0
  3  2  2  0
 21 22  2  0
 16 15  1  0
  8  2  1  6
  8 24  1  0
  7  6  1  0
 21 23  1  0
 23 24  1  0
 20 46  1  0
 18 45  1  0
 17 44  1  0
 15 42  1  0
 15 43  1  0
 14 40  1  0
 14 41  1  0
  3 28  1  0
  6 29  1  0
  6 30  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  6
  1 25  1  0
  1 26  1  0
  1 27  1  0
 12 37  1  0
 12 38  1  0
 12 39  1  0
 24 47  1  0
 24 48  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       1.011   2.082   3.377  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.124   1.759   2.199  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.236   2.752   1.366  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.184   2.532   0.252  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.484   3.473  -0.479  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.805   1.165   0.096  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.839   0.065   0.570  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.369   0.311   2.027  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.771  -0.696   2.339  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.391  -2.157   2.126  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.240  -2.398   0.748  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.629  -3.879   0.631  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.396  -1.383   0.434  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.993  -1.637  -0.992  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.014  -1.492  -2.165  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.698  -1.634  -3.484  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.249  -0.595  -4.287  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.771  -1.202  -5.404  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.580  -2.543  -5.348  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.932  -2.800  -4.184  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.530  -1.606   1.445  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.485  -2.341   1.213  0.00  0.00           O+0
HETATM   23  O   UNK     0      -2.409  -1.036   2.663  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.561   0.084   2.975  0.00  0.00           C+0
HETATM   25  H   UNK     0       1.996   1.621   3.259  0.00  0.00           H+0
HETATM   26  H   UNK     0       0.560   1.723   4.308  0.00  0.00           H+0
HETATM   27  H   UNK     0       1.168   3.160   3.490  0.00  0.00           H+0
HETATM   28  H   UNK     0       0.108   3.775   1.482  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.754   1.151   0.641  0.00  0.00           H+0
HETATM   30  H   UNK     0      -2.022   1.048  -0.970  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.052   0.144  -0.073  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.109  -0.591   3.377  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.641  -0.467   1.708  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.284  -2.487   2.924  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.295  -2.772   2.230  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.560  -2.229   0.014  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.430  -4.146   1.326  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.949  -4.135  -0.383  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.231  -4.518   0.860  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.434  -2.642  -1.040  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.855  -0.974  -1.150  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.224  -2.249  -2.097  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.517  -0.516  -2.139  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.265   0.465  -4.076  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.284  -0.839  -6.284  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.711  -3.842  -3.996  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.210  -0.066   4.003  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.220   0.960   3.007  0.00  0.00           H+0
CONECT    1    2   25   26   27                                             
CONECT    2    1    3    8                                                  
CONECT    3    4    2   28                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   29   30                                             
CONECT    7    8   13   31    6                                             
CONECT    8    7    9    2   24                                             
CONECT    9    8   10   32   33                                             
CONECT   10    9   11   34   35                                             
CONECT   11   10   13   12   36                                             
CONECT   12   11   37   38   39                                             
CONECT   13    7   11   14   21                                             
CONECT   14   15   13   40   41                                             
CONECT   15   14   16   42   43                                             
CONECT   16   17   20   15                                                  
CONECT   17   18   16   44                                                  
CONECT   18   19   17   45                                                  
CONECT   19   20   18                                                       
CONECT   20   19   16   46                                                  
CONECT   21   13   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24    8   23   47   48                                             
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    3                                                            
CONECT   29    6                                                            
CONECT   30    6                                                            
CONECT   31    7                                                            
CONECT   32    9                                                            
CONECT   33    9                                                            
CONECT   34   10                                                            
CONECT   35   10                                                            
CONECT   36   11                                                            
CONECT   37   12                                                            
CONECT   38   12                                                            
CONECT   39   12                                                            
CONECT   40   14                                                            
CONECT   41   14                                                            
CONECT   42   15                                                            
CONECT   43   15                                                            
CONECT   44   17                                                            
CONECT   45   18                                                            
CONECT   46   20                                                            
CONECT   47   24                                                            
CONECT   48   24                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  102    0
END

RDKit          3D

48 51  0  0  0  0  0  0  0  0999 V2000
    1.0107    2.0817    3.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1241    1.7593    2.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2360    2.7520    1.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1843    2.5324    0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4835    3.4727   -0.4791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8047    1.1655    0.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8387    0.0649    0.5696 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3690    0.3111    2.0269 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7707   -0.6957    2.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3913   -2.1568    2.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2397   -2.3985    0.7479 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6286   -3.8787    0.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959   -1.3829    0.4342 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9930   -1.6371   -0.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0137   -1.4916   -2.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6982   -1.6337   -3.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2490   -0.5952   -4.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -1.2016   -5.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5799   -2.5435   -5.3478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9320   -2.8003   -4.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5297   -1.6061    1.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4846   -2.3415    1.2133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4094   -1.0355    2.6625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5611    0.0835    2.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9959    1.6205    3.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5601    1.7231    4.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1682    3.1601    3.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1084    3.7747    1.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7541    1.1508    0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0220    1.0478   -0.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0522    0.1441   -0.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1095   -0.5911    3.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6407   -0.4669    1.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2843   -2.4870    2.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2947   -2.7715    2.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5603   -2.2288    0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299   -4.1463    1.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9494   -4.1350   -0.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2314   -4.5182    0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4335   -2.6422   -1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8546   -0.9738   -1.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2243   -2.2486   -2.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5167   -0.5163   -2.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2648    0.4654   -4.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2838   -0.8389   -6.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7114   -3.8421   -3.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2097   -0.0664    4.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2196    0.9603    3.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0
 20 19  1  0
 19 18  1  0
 15 14  1  0
  4  3  1  0
 18 17  2  0
  7 13  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 13  1  0
 17 16  1  0
  4  5  2  0
 16 20  2  0
  2  1  1  0
  7 31  1  6
 13 14  1  6
  4  6  1  0
 11 12  1  0
 13 21  1  0
  3  2  2  0
 21 22  2  0
 16 15  1  0
  8  2  1  6
  8 24  1  0
  7  6  1  0
 21 23  1  0
 23 24  1  0
 20 46  1  0
 18 45  1  0
 17 44  1  0
 15 42  1  0
 15 43  1  0
 14 40  1  0
 14 41  1  0
  3 28  1  0
  6 29  1  0
  6 30  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  6
  1 25  1  0
  1 26  1  0
  1 27  1  0
 12 37  1  0
 12 38  1  0
 12 39  1  0
 24 47  1  0
 24 48  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₄O₄

Average Mass

328.4080 Da

Monoisotopic Mass

328.16746 Da

IUPAC Name

(1S,6S,7R,13R)-7-[2-(furan-3-yl)ethyl]-2,13-dimethyl-9-oxatricyclo[5.3.3.0^{1,6}]tridec-2-ene-4,8-dione

Traditional Name

(1S,6S,7R,13R)-7-[2-(furan-3-yl)ethyl]-2,13-dimethyl-9-oxatricyclo[5.3.3.0^{1,6}]tridec-2-ene-4,8-dione

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])C(=C([H])O1)C([H])([H])C([H])([H])[C@]12C(=O)OC([H])([H])[C@@]3(C(=C([H])C(=O)C([H])([H])[C@]13[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C20H24O4/c1-13-3-6-19-12-24-18(22)20(13,7-4-15-5-8-23-11-15)17(19)10-16(21)9-14(19)2/h5,8-9,11,13,17H,3-4,6-7,10,12H2,1-2H3/t13-,17+,19-,20-/m1/s1

InChI Key

JCWJBKPXVPKYIZ-ISJOWMGUSA-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

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Croton cajucara	JEOL database	Maciel, M. A. M., et al, Magn. Reson. Chem. 41, 278 (2003)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Diterpene lactone
Diterpenoid
Clerodane diterpenoid
Delta valerolactone
Cyclohexenone
Delta_valerolactone
Oxane
Heteroaromatic compound
Furan
Carboxylic acid ester
Cyclic ketone
Ketone
Lactone
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.21	ALOGPS
logP	3.64	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	18.77	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	56.51 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	89.98 m³·mol⁻¹	ChemAxon
Polarizability	35.48 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

10196964

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10969517

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Maciel, M. A. M., et al. (2003). Maciel, M. A. M., et al, Magn. Reson. Chem. 41, 278 (2003). Mag. Reson. Chem..

Showing NP-Card for iso-Sacacarin (NP0030280)

MOL for NP0030280 (iso-Sacacarin)

3D MOL for NP0030280 (iso-Sacacarin)

3D SDF for NP0030280 (iso-Sacacarin)

3D-SDF for NP0030280 (iso-Sacacarin)

PDB for NP0030280 (iso-Sacacarin)

3D PDB for NP0030280 (iso-Sacacarin)

SMILES for NP0030280 (iso-Sacacarin)

INCHI for NP0030280 (iso-Sacacarin)

Structure for NP0030280 (iso-Sacacarin)

3D Structure for NP0030280 (iso-Sacacarin)