NP-MRD: Showing NP-Card for frajunolide J (NP0037893)

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Record Information

Version

2.0

Created at

2021-06-20 20:42:47 UTC

Updated at

2021-06-30 00:10:22 UTC

NP-MRD ID

NP0037893

Secondary Accession Numbers

None

Natural Product Identification

Common Name

frajunolide J

Provided By

JEOL Database JEOL Logo

Description

FRAJUNOLIDE J belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. frajunolide J is found in Junceella fragilis. frajunolide J was first documented in 2008 (Liaw, C.-C., et al.). Based on a literature review very few articles have been published on FRAJUNOLIDE J.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122423D          

 80 82  0  0  0  0            999 V2000
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    0.4823    1.6194   -1.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5529    0.2387    2.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0803    2.2131    1.0524 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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    1.6993    2.7903   -5.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9400    1.9904   -6.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7304    3.7212   -7.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7264    3.1862   -5.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3762    2.7597    3.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3978    4.5220    1.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0296    5.3101    2.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5784    5.1719    3.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
 39 37  1  0
 37 36  1  0
 29 30  1  0
 37 38  2  0
 31 32  1  0
 13 14  1  0
 32 33  2  0
  2  1  2  3
 22 23  1  6
  9  4  1  0
  4  5  1  0
  4  3  1  0
 17 18  1  0
  3 22  1  0
 39 40  1  0
 22 17  1  0
  9 10  1  6
 17 16  1  0
  3 43  1  1
 32 34  1  0
 24 25  1  0
 16 15  1  0
 18 19  1  0
 15 13  1  0
 19 20  1  0
 12 11  1  0
 19 21  2  0
 11  9  1  0
  5  6  1  0
 29 24  1  0
  6  8  2  0
 30  2  1  0
  6  7  1  0
  2  3  1  0
 25 26  1  0
 22 24  1  0
 26 27  1  0
 13 12  2  0
 26 28  2  0
 30 31  1  0
  9 39  1  0
 34 35  1  0
 11 36  1  0
 34 72  1  0
 34 73  1  0
 12 50  1  0
 29 69  1  0
 29 70  1  0
 30 71  1  1
 24 65  1  6
  4 44  1  6
 17 58  1  1
 16 56  1  0
 16 57  1  0
 15 54  1  0
 15 55  1  0
 11 49  1  1
 39 77  1  1
 14 51  1  0
 14 52  1  0
 14 53  1  0
  1 41  1  0
  1 42  1  0
 23 62  1  0
 23 63  1  0
 23 64  1  0
 40 78  1  0
 40 79  1  0
 40 80  1  0
 10 48  1  0
 20 59  1  0
 20 60  1  0
 20 61  1  0
  7 45  1  0
  7 46  1  0
  7 47  1  0
 27 66  1  0
 27 67  1  0
 27 68  1  0
 35 74  1  0
 35 75  1  0
 35 76  1  0
M  END


  Mrv1652306202122423D          

 80 82  0  0  0  0            999 V2000
   -0.4289    2.5794   -1.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4823    1.6194   -1.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4968    0.8237   -0.0121 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3813    1.6321    1.0319 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3700    0.8125    1.6884 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6743    1.2115    1.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5529    0.2387    2.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0803    2.2131    1.0524 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5721    2.4418    2.1142 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3736    3.3062    1.4545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1253    1.5953    3.2020 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4843    1.0483    2.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8996   -0.2337    2.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3476   -0.5408    2.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0393   -1.4551    3.0512 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1719   -1.6090    2.1230 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1808   -1.6240    0.6250 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0664   -3.0087    0.1967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2185   -3.7245    0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9127   -5.1017   -0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3410   -3.3163    0.3380 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7536   -0.7428   -0.3028 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2174   -1.2310   -0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3358   -1.0580   -1.7954 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0771   -0.7782   -1.9551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8101   -1.6613   -2.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2433   -1.2283   -2.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3779   -2.6665   -3.2312 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1180   -0.2438   -2.8403 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5007    1.1614   -2.3617 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5496    2.0634   -3.4804 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6726    1.9844   -4.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5965    1.2051   -4.0642 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5903    3.0032   -5.3584 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8179    2.9731   -6.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3313    2.5282    4.2785 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6437    3.4799    4.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7937    4.3309    5.0987 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4869    3.3083    3.0034 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8907    4.6493    2.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4623    3.1138   -2.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1793    2.8579   -0.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5390    0.8820    0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8995    2.3986    0.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5147    0.7129    2.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7169   -0.6465    1.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0959   -0.0399    3.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9417    3.7351    2.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5326    0.8208    3.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2306    1.8196    2.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9471    0.3656    2.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4294   -1.1291    1.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7933   -1.1108    3.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6524   -2.3613    2.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6936   -1.4341    4.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8769   -0.8190    2.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6820   -2.5418    2.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2081   -1.2795    0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4214   -5.0400   -1.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8457   -5.6605   -0.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2783   -5.6257    0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3630   -2.1910   -0.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341   -0.5317   -0.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5087   -1.4138    0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5204   -2.1183   -2.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6465   -1.2129   -1.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3223   -0.2406   -3.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8239   -1.9384   -3.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5436   -0.1825   -3.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423   -0.7792   -3.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4816    1.1695   -1.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4922    3.9976   -4.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6993    2.7903   -5.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9400    1.9904   -6.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7304    3.7212   -7.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7264    3.1862   -5.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3762    2.7597    3.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3978    4.5220    1.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0296    5.3101    2.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5784    5.1719    3.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
 39 37  1  0  0  0  0
 37 36  1  0  0  0  0
 29 30  1  0  0  0  0
 37 38  2  0  0  0  0
 31 32  1  0  0  0  0
 13 14  1  0  0  0  0
 32 33  2  0  0  0  0
  2  1  2  3  0  0  0
 22 23  1  6  0  0  0
  9  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  3  1  0  0  0  0
 17 18  1  0  0  0  0
  3 22  1  0  0  0  0
 39 40  1  0  0  0  0
 22 17  1  0  0  0  0
  9 10  1  6  0  0  0
 17 16  1  0  0  0  0
  3 43  1  1  0  0  0
 32 34  1  0  0  0  0
 24 25  1  0  0  0  0
 16 15  1  0  0  0  0
 18 19  1  0  0  0  0
 15 13  1  0  0  0  0
 19 20  1  0  0  0  0
 12 11  1  0  0  0  0
 19 21  2  0  0  0  0
 11  9  1  0  0  0  0
  5  6  1  0  0  0  0
 29 24  1  0  0  0  0
  6  8  2  0  0  0  0
 30  2  1  0  0  0  0
  6  7  1  0  0  0  0
  2  3  1  0  0  0  0
 25 26  1  0  0  0  0
 22 24  1  0  0  0  0
 26 27  1  0  0  0  0
 13 12  2  0  0  0  0
 26 28  2  0  0  0  0
 30 31  1  0  0  0  0
  9 39  1  0  0  0  0
 34 35  1  0  0  0  0
 11 36  1  0  0  0  0
 34 72  1  0  0  0  0
 34 73  1  0  0  0  0
 12 50  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 30 71  1  1  0  0  0
 24 65  1  6  0  0  0
  4 44  1  6  0  0  0
 17 58  1  1  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 11 49  1  1  0  0  0
 39 77  1  1  0  0  0
 14 51  1  0  0  0  0
 14 52  1  0  0  0  0
 14 53  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 40 78  1  0  0  0  0
 40 79  1  0  0  0  0
 40 80  1  0  0  0  0
 10 48  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
  7 47  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 35 74  1  0  0  0  0
 35 75  1  0  0  0  0
 35 76  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0037893

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]12[C@@]([H])(OC(=O)[C@]1([H])C([H])([H])[H])\C([H])=C(C([H])([H])[H])/C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]1(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])C([H])([H])[H])C(=C([H])[H])[C@]1([H])[C@]2([H])OC(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H40O11/c1-9-24(33)39-20-13-22(37-18(6)31)28(8)21(36-17(5)30)11-10-14(2)12-23-29(35,16(4)27(34)40-23)26(38-19(7)32)25(28)15(20)3/h12,16,20-23,25-26,35H,3,9-11,13H2,1-2,4-8H3/b14-12-/t16-,20+,21-,22-,23-,25+,26-,28-,29-/m0/s1

> <INCHI_KEY>
WCWDRUMWAKDDMS-FLVBLAMBSA-N

> <FORMULA>
C29H40O11

> <MOLECULAR_WEIGHT>
564.628

> <EXACT_MASS>
564.257062108

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
58.06036768783764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3S,4R,7S,8Z,12S,13S,14S,16R)-2,12,14-tris(acetyloxy)-3-hydroxy-4,9,13-trimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.0^{3,7}]heptadec-8-en-16-yl propanoate

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
1.809364182

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.349858710906176

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9579717998496386

> <JCHEM_POLAR_SURFACE_AREA>
151.73000000000002

> <JCHEM_REFRACTIVITY>
138.35999999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3S,4R,7S,8Z,12S,13S,14S,16R)-2,12,14-tris(acetyloxy)-3-hydroxy-4,9,13-trimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.0^{3,7}]heptadec-8-en-16-yl propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 80 82  0  0  0  0  0  0  0  0999 V2000
   -0.4289    2.5794   -1.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4823    1.6194   -1.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4968    0.8237   -0.0121 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3813    1.6321    1.0319 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3700    0.8125    1.6884 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6743    1.2115    1.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5529    0.2387    2.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0803    2.2131    1.0524 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5721    2.4418    2.1142 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3736    3.3062    1.4545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1253    1.5953    3.2020 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4843    1.0483    2.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8996   -0.2337    2.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3476   -0.5408    2.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0393   -1.4551    3.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1719   -1.6090    2.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1808   -1.6240    0.6250 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0664   -3.0087    0.1967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2185   -3.7245    0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9127   -5.1017   -0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3410   -3.3163    0.3380 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7536   -0.7428   -0.3028 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2174   -1.2310   -0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3358   -1.0580   -1.7954 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0771   -0.7782   -1.9551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8101   -1.6613   -2.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2433   -1.2283   -2.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3779   -2.6665   -3.2312 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1180   -0.2438   -2.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5007    1.1614   -2.3617 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5496    2.0634   -3.4804 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6726    1.9844   -4.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5965    1.2051   -4.0642 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5903    3.0032   -5.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8179    2.9731   -6.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3313    2.5282    4.2785 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6437    3.4799    4.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7937    4.3309    5.0987 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4869    3.3083    3.0034 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8907    4.6493    2.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4623    3.1138   -2.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1793    2.8579   -0.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5390    0.8820    0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8995    2.3986    0.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5147    0.7129    2.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7169   -0.6465    1.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0959   -0.0399    3.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9417    3.7351    2.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5326    0.8208    3.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2306    1.8196    2.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9471    0.3656    2.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4294   -1.1291    1.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7933   -1.1108    3.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6524   -2.3613    2.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6936   -1.4341    4.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8769   -0.8190    2.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6820   -2.5418    2.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2081   -1.2795    0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4214   -5.0400   -1.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8457   -5.6605   -0.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2783   -5.6257    0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3630   -2.1910   -0.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341   -0.5317   -0.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5087   -1.4138    0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5204   -2.1183   -2.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6465   -1.2129   -1.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3223   -0.2406   -3.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8239   -1.9384   -3.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5436   -0.1825   -3.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423   -0.7792   -3.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4816    1.1695   -1.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4922    3.9976   -4.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6993    2.7903   -5.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9400    1.9904   -6.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7304    3.7212   -7.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7264    3.1862   -5.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3762    2.7597    3.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3978    4.5220    1.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0296    5.3101    2.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5784    5.1719    3.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
 39 37  1  0
 37 36  1  0
 29 30  1  0
 37 38  2  0
 31 32  1  0
 13 14  1  0
 32 33  2  0
  2  1  2  3
 22 23  1  6
  9  4  1  0
  4  5  1  0
  4  3  1  0
 17 18  1  0
  3 22  1  0
 39 40  1  0
 22 17  1  0
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 24 25  1  0
 16 15  1  0
 18 19  1  0
 15 13  1  0
 19 20  1  0
 12 11  1  0
 19 21  2  0
 11  9  1  0
  5  6  1  0
 29 24  1  0
  6  8  2  0
 30  2  1  0
  6  7  1  0
  2  3  1  0
 25 26  1  0
 22 24  1  0
 26 27  1  0
 13 12  2  0
 26 28  2  0
 30 31  1  0
  9 39  1  0
 34 35  1  0
 11 36  1  0
 34 72  1  0
 34 73  1  0
 12 50  1  0
 29 69  1  0
 29 70  1  0
 30 71  1  1
 24 65  1  6
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 17 58  1  1
 16 56  1  0
 16 57  1  0
 15 54  1  0
 15 55  1  0
 11 49  1  1
 39 77  1  1
 14 51  1  0
 14 52  1  0
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  1 41  1  0
  1 42  1  0
 23 62  1  0
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 23 64  1  0
 40 78  1  0
 40 79  1  0
 40 80  1  0
 10 48  1  0
 20 59  1  0
 20 60  1  0
 20 61  1  0
  7 45  1  0
  7 46  1  0
  7 47  1  0
 27 66  1  0
 27 67  1  0
 27 68  1  0
 35 74  1  0
 35 75  1  0
 35 76  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.429   2.579  -1.588  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.482   1.619  -1.343  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.497   0.824  -0.012  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.381   1.632   1.032  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.370   0.813   1.688  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.674   1.212   1.620  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.553   0.239   2.346  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.080   2.213   1.052  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.572   2.442   2.114  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.374   3.306   1.454  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.125   1.595   3.202  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.484   1.048   2.858  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.900  -0.234   2.806  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.348  -0.541   2.502  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.039  -1.455   3.051  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.172  -1.609   2.123  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.181  -1.624   0.625  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.066  -3.009   0.197  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.218  -3.724   0.078  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.913  -5.102  -0.425  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.341  -3.316   0.338  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.754  -0.743  -0.303  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.217  -1.231  -0.170  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.336  -1.058  -1.795  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.077  -0.778  -1.955  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.810  -1.661  -2.686  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.243  -1.228  -2.716  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.378  -2.667  -3.231  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.118  -0.244  -2.840  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.501   1.161  -2.362  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.550   2.063  -3.480  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.673   1.984  -4.248  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.596   1.205  -4.064  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.590   3.003  -5.358  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.818   2.973  -6.252  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.331   2.528   4.279  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.644   3.480   4.238  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.794   4.331   5.099  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.487   3.308   3.003  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.891   4.649   2.408  0.00  0.00           C+0
HETATM   41  H   UNK     0      -0.462   3.114  -2.532  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.179   2.858  -0.855  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.539   0.882   0.343  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.900   2.399   0.441  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.515   0.713   2.561  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.717  -0.647   1.728  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.096  -0.040   3.300  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.942   3.735   2.121  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.533   0.821   3.606  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.231   1.820   2.663  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.947   0.366   2.367  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.429  -1.129   1.584  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.793  -1.111   3.324  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.652  -2.361   2.967  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.694  -1.434   4.093  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.877  -0.819   2.353  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.682  -2.542   2.398  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.208  -1.280   0.472  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.421  -5.040  -1.399  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.846  -5.660  -0.541  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.278  -5.626   0.295  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.363  -2.191  -0.680  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.934  -0.532  -0.606  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.509  -1.414   0.866  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.520  -2.118  -2.008  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.647  -1.213  -1.700  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.322  -0.241  -3.177  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.824  -1.938  -3.312  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.544  -0.183  -3.774  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.042  -0.779  -3.092  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.482   1.169  -1.872  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.492   3.998  -4.910  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.699   2.790  -5.958  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.940   1.990  -6.719  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.730   3.721  -7.045  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.726   3.186  -5.679  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.376   2.760   3.330  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.398   4.522   1.447  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.030   5.310   2.261  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.578   5.172   3.082  0.00  0.00           H+0
CONECT    1    2   41   42                                                  
CONECT    2    1   30    3                                                  
CONECT    3    4   22   43    2                                             
CONECT    4    9    5    3   44                                             
CONECT    5    4    6                                                       
CONECT    6    5    8    7                                                  
CONECT    7    6   45   46   47                                             
CONECT    8    6                                                            
CONECT    9    4   10   11   39                                             
CONECT   10    9   48                                                       
CONECT   11   12    9   36   49                                             
CONECT   12   11   13   50                                                  
CONECT   13   14   15   12                                                  
CONECT   14   13   51   52   53                                             
CONECT   15   16   13   54   55                                             
CONECT   16   17   15   56   57                                             
CONECT   17   18   22   16   58                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19   59   60   61                                             
CONECT   21   19                                                            
CONECT   22   23    3   17   24                                             
CONECT   23   22   62   63   64                                             
CONECT   24   25   29   22   65                                             
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26   66   67   68                                             
CONECT   28   26                                                            
CONECT   29   30   24   69   70                                             
CONECT   30   29    2   31   71                                             
CONECT   31   32   30                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   72   73                                             
CONECT   35   34   74   75   76                                             
CONECT   36   37   11                                                       
CONECT   37   39   36   38                                                  
CONECT   38   37                                                            
CONECT   39   37   40    9   77                                             
CONECT   40   39   78   79   80                                             
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    3                                                            
CONECT   44    4                                                            
CONECT   45    7                                                            
CONECT   46    7                                                            
CONECT   47    7                                                            
CONECT   48   10                                                            
CONECT   49   11                                                            
CONECT   50   12                                                            
CONECT   51   14                                                            
CONECT   52   14                                                            
CONECT   53   14                                                            
CONECT   54   15                                                            
CONECT   55   15                                                            
CONECT   56   16                                                            
CONECT   57   16                                                            
CONECT   58   17                                                            
CONECT   59   20                                                            
CONECT   60   20                                                            
CONECT   61   20                                                            
CONECT   62   23                                                            
CONECT   63   23                                                            
CONECT   64   23                                                            
CONECT   65   24                                                            
CONECT   66   27                                                            
CONECT   67   27                                                            
CONECT   68   27                                                            
CONECT   69   29                                                            
CONECT   70   29                                                            
CONECT   71   30                                                            
CONECT   72   34                                                            
CONECT   73   34                                                            
CONECT   74   35                                                            
CONECT   75   35                                                            
CONECT   76   35                                                            
CONECT   77   39                                                            
CONECT   78   40                                                            
CONECT   79   40                                                            
CONECT   80   40                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  164    0
END

RDKit          3D

80 82  0  0  0  0  0  0  0  0999 V2000
   -0.4289    2.5794   -1.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4823    1.6194   -1.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4968    0.8237   -0.0121 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3813    1.6321    1.0319 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3700    0.8125    1.6884 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6743    1.2115    1.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5529    0.2387    2.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0803    2.2131    1.0524 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5721    2.4418    2.1142 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3736    3.3062    1.4545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1253    1.5953    3.2020 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4843    1.0483    2.8582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8996   -0.2337    2.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3476   -0.5408    2.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0393   -1.4551    3.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1719   -1.6090    2.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1808   -1.6240    0.6250 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0664   -3.0087    0.1967 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₄₀O₁₁

Average Mass

564.6280 Da

Monoisotopic Mass

564.25706 Da

IUPAC Name

(1S,2S,3S,4R,7S,8Z,12S,13S,14S,16R)-2,12,14-tris(acetyloxy)-3-hydroxy-4,9,13-trimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.0^{3,7}]heptadec-8-en-16-yl propanoate

Traditional Name

(1S,2S,3S,4R,7S,8Z,12S,13S,14S,16R)-2,12,14-tris(acetyloxy)-3-hydroxy-4,9,13-trimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.0^{3,7}]heptadec-8-en-16-yl propanoate

CAS Registry Number

Not Available

SMILES

[H]O[C@]12[C@@]([H])(OC(=O)[C@]1([H])C([H])([H])[H])\C([H])=C(C([H])([H])[H])/C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]1(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])C([H])([H])[H])C(=C([H])[H])[C@]1([H])[C@]2([H])OC(=O)C([H])([H])[H]

InChI Identifier

InChI=1S/C29H40O11/c1-9-24(33)39-20-13-22(37-18(6)31)28(8)21(36-17(5)30)11-10-14(2)12-23-29(35,16(4)27(34)40-23)26(38-19(7)32)25(28)15(20)3/h12,16,20-23,25-26,35H,3,9-11,13H2,1-2,4-8H3/b14-12-/t16-,20+,21-,22-,23-,25+,26-,28-,29-/m0/s1

InChI Key

WCWDRUMWAKDDMS-FLVBLAMBSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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, 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
Junceella fragilis	JEOL database	Liaw, C.-C., et al, J. Nat. Prod., 71, 1551 (2008)

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
Briarane diterpenoid
Pentacarboxylic acid or derivatives
Gamma butyrolactone
Tertiary alcohol
Tetrahydrofuran
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	2.64	ALOGPS
logP	1.81	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	12.35	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	151.73 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	138.36 m³·mol⁻¹	ChemAxon
Polarizability	58.06 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24685861

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25058076

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Liaw, C.-C., et al. (2008). Liaw, C.-C., et al, J. Nat. Prod., 71, 1551 (2008). J. Nat. Prod..

Showing NP-Card for frajunolide J (NP0037893)

MOL for NP0037893 (frajunolide J)

3D MOL for NP0037893 (frajunolide J)

3D SDF for NP0037893 (frajunolide J)

3D-SDF for NP0037893 (frajunolide J)

PDB for NP0037893 (frajunolide J)

3D PDB for NP0037893 (frajunolide J)

SMILES for NP0037893 (frajunolide J)

INCHI for NP0037893 (frajunolide J)

Structure for NP0037893 (frajunolide J)

3D Structure for NP0037893 (frajunolide J)