NP-MRD: Showing NP-Card for caesalpin F (NP0030493)

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Record Information

Version

2.0

Created at

2021-06-19 21:49:55 UTC

Updated at

2021-06-29 23:58:29 UTC

NP-MRD ID

NP0030493

Secondary Accession Numbers

None

Natural Product Identification

Common Name

caesalpin F

Provided By

JEOL Database JEOL Logo

Description

Caesalpin F belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. caesalpin F is found in Caesalpinia bonducella, Guilandina bonduc and Caesalpinia crista . caesalpin F was first documented in 2005 (PMID: 15921414). Based on a literature review a small amount of articles have been published on Caesalpin F (PMID: 26756595).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123493D          

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M  END

     RDKit          3D

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  1 37  1  0
  1 38  1  0
  9 41  1  0
  9 42  1  0
  9 43  1  0
M  END


  Mrv1652306192123493D          

 71 74  0  0  0  0            999 V2000
    2.4928   -4.2292   -2.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2829   -3.7046   -1.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1274   -3.9063   -1.6470 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6531   -2.9952   -0.1969 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5680   -2.4116    0.5589 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0236   -2.2559    2.0256 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2202   -1.4352    2.0674 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4065   -2.0872    2.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5347   -1.1022    2.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5521   -3.2958    2.3313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0783   -1.6113    2.9324 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5742   -1.2719    4.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1449   -2.6841    3.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6516   -0.2921    2.2501 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4069    0.6923    2.3454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8311    0.3326    3.0298 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1736    1.7395    2.5348 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4127    1.8472    1.0153 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3235    1.0779    0.1692 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6511    1.1099   -1.3592 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2076    2.4235   -1.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3673    2.7295   -3.0476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9349    3.9662   -3.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1415    4.4398   -1.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6653    3.4312   -0.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5986    3.3586    0.5672 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4920    4.2971    1.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8261    3.8343    1.1344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0474   -0.4006    0.7150 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3231   -1.2594    0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1274   -1.0702   -0.0816 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2431   -0.1418   -0.1206 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9946   -0.1077   -1.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0307    0.9683   -1.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8383   -0.8167   -2.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1887   -4.6842   -2.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9821   -4.9865   -1.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1821   -3.4099   -2.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2685   -3.1175    0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2553   -3.2536    2.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7478   -0.7911    1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2802   -0.2365    2.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4248   -1.5710    2.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0787   -2.1523    4.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3255   -0.4789    4.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1748   -0.9572    5.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0058   -2.2622    3.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7229   -3.4520    3.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5041   -3.2311    2.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1822    0.3574    1.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7243   -0.2976    2.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5775    0.4320    4.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0618    2.0952    3.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3538    2.3982    2.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3758    1.3510    0.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3980    1.6591    0.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3955    0.3572   -1.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7484    0.9082   -1.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1267    4.3643   -4.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5742    5.3941   -1.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4937    3.9498    0.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5308    4.4245    2.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6197    5.3068    0.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5459    3.3841    0.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5117   -1.4140   -0.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2541   -2.2607    0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2249   -0.8091    0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2061   -1.2599   -1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5575    1.9459   -1.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7796    0.8308   -1.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5377    0.9057   -0.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 21  1  0  0  0  0
 16 17  1  0  0  0  0
 11 12  1  1  0  0  0
 17 18  1  0  0  0  0
 29 30  1  1  0  0  0
 19 18  1  0  0  0  0
 18 55  1  1  0  0  0
 11 14  1  0  0  0  0
 26 28  1  1  0  0  0
 29 31  1  0  0  0  0
 11 13  1  0  0  0  0
 29 14  1  0  0  0  0
 14 15  1  6  0  0  0
 26 27  1  0  0  0  0
 19 20  1  0  0  0  0
 19 56  1  6  0  0  0
 18 26  1  0  0  0  0
 31 32  1  0  0  0  0
 26 25  1  0  0  0  0
  5  4  1  0  0  0  0
 21 20  1  0  0  0  0
  6  7  1  0  0  0  0
 21 25  2  0  0  0  0
 32 33  1  0  0  0  0
  5  6  1  0  0  0  0
 33 34  1  0  0  0  0
  5 31  1  0  0  0  0
  4  2  1  0  0  0  0
  6 11  1  0  0  0  0
  2  1  1  0  0  0  0
 29 19  1  0  0  0  0
 33 35  2  0  0  0  0
 14 16  1  0  0  0  0
  2  3  2  0  0  0  0
 25 24  1  0  0  0  0
  7  8  1  0  0  0  0
 24 23  2  0  0  0  0
  8  9  1  0  0  0  0
 23 22  1  0  0  0  0
  8 10  2  0  0  0  0
  5 39  1  1  0  0  0
  6 40  1  1  0  0  0
 31 68  1  6  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 24 60  1  0  0  0  0
 23 59  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 30 65  1  0  0  0  0
 30 66  1  0  0  0  0
 30 67  1  0  0  0  0
 28 64  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 15 50  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 27 63  1  0  0  0  0
 34 69  1  0  0  0  0
 34 70  1  0  0  0  0
 34 71  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
  9 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030493

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1(C2=C(OC([H])=C2[H])C([H])([H])[C@@]2([H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]1(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]21C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H36O9/c1-13(27)33-20-21(34-14(2)28)23(4,5)26(31)10-8-16-18(24(26,6)22(20)35-15(3)29)12-19-17(9-11-32-19)25(16,7)30/h9,11,16,18,20-22,30-31H,8,10,12H2,1-7H3/t16-,18+,20+,21-,22+,24+,25+,26-/m1/s1

> <INCHI_KEY>
DPGQCKFUTIWGSN-PQUAZHNMSA-N

> <FORMULA>
C26H36O9

> <MOLECULAR_WEIGHT>
492.565

> <EXACT_MASS>
492.235932739

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
51.20696618190468

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3R,4S,5S,7R,10R,11S)-4,5-bis(acetyloxy)-7,11-dihydroxy-2,6,6,11-tetramethyl-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-12(16),13-dien-3-yl acetate

> <ALOGPS_LOGP>
2.78

> <JCHEM_LOGP>
1.4388442186666652

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.108310215081588

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.491163005655263

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8310546082092856

> <JCHEM_POLAR_SURFACE_AREA>
132.5

> <JCHEM_REFRACTIVITY>
121.56769999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3R,4S,5S,7R,10R,11S)-4,5-bis(acetyloxy)-7,11-dihydroxy-2,6,6,11-tetramethyl-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-12(16),13-dien-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 71 74  0  0  0  0  0  0  0  0999 V2000
    2.4928   -4.2292   -2.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2829   -3.7046   -1.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1274   -3.9063   -1.6470 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6531   -2.9952   -0.1969 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5680   -2.4116    0.5589 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0236   -2.2559    2.0256 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2202   -1.4352    2.0674 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4065   -2.0872    2.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5347   -1.1022    2.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5521   -3.2958    2.3313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0783   -1.6113    2.9324 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5742   -1.2719    4.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1449   -2.6841    3.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6516   -0.2921    2.2501 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4069    0.6923    2.3454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8311    0.3326    3.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1736    1.7395    2.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4127    1.8472    1.0153 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3235    1.0779    0.1692 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6511    1.1099   -1.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2076    2.4235   -1.7389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3673    2.7295   -3.0476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9349    3.9662   -3.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1415    4.4398   -1.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6653    3.4312   -0.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5986    3.3586    0.5672 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4920    4.2971    1.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8261    3.8343    1.1344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0474   -0.4006    0.7150 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3231   -1.2594    0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1274   -1.0702   -0.0816 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2431   -0.1418   -0.1206 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9946   -0.1077   -1.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0307    0.9683   -1.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8383   -0.8167   -2.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1887   -4.6842   -2.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9821   -4.9865   -1.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1821   -3.4099   -2.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2685   -3.1175    0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2553   -3.2536    2.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7478   -0.7911    1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2802   -0.2365    2.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4248   -1.5710    2.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0787   -2.1523    4.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3255   -0.4789    4.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1748   -0.9572    5.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0058   -2.2622    3.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7229   -3.4520    3.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5041   -3.2311    2.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1822    0.3574    1.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7243   -0.2976    2.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5775    0.4320    4.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0618    2.0952    3.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3538    2.3982    2.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3758    1.3510    0.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3980    1.6591    0.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3955    0.3572   -1.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7484    0.9082   -1.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1267    4.3643   -4.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5742    5.3941   -1.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4937    3.9498    0.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5308    4.4245    2.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6197    5.3068    0.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5459    3.3841    0.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5117   -1.4140   -0.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2541   -2.2607    0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2249   -0.8091    0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2061   -1.2599   -1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5575    1.9459   -1.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7796    0.8308   -1.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5377    0.9057   -0.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 21  1  0
 16 17  1  0
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  5  4  1  0
 21 20  1  0
  6  7  1  0
 21 25  2  0
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 33 34  1  0
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  4  2  1  0
  6 11  1  0
  2  1  1  0
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 33 35  2  0
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  2  3  2  0
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  9 42  1  0
  9 43  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       2.493  -4.229  -2.008  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.283  -3.705  -1.299  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.127  -3.906  -1.647  0.00  0.00           O+0
HETATM    4  O   UNK     0       1.653  -2.995  -0.197  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.568  -2.412   0.559  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.024  -2.256   2.026  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.220  -1.435   2.067  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.406  -2.087   2.224  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.535  -1.102   2.221  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.552  -3.296   2.331  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.078  -1.611   2.932  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.574  -1.272   4.310  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.145  -2.684   3.262  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.652  -0.292   2.250  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.407   0.692   2.345  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.831   0.333   3.030  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.174   1.740   2.535  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.413   1.847   1.015  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.323   1.078   0.169  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.651   1.110  -1.359  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.208   2.424  -1.739  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.367   2.729  -3.048  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.935   3.966  -3.080  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.142   4.440  -1.802  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.665   3.431  -0.926  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.599   3.359   0.567  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.492   4.297   1.073  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.826   3.834   1.134  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.047  -0.401   0.715  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.323  -1.259   0.479  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.127  -1.070  -0.082  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.243  -0.142  -0.121  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.995  -0.108  -1.255  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.031   0.968  -1.146  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.838  -0.817  -2.237  0.00  0.00           O+0
HETATM   36  H   UNK     0       2.189  -4.684  -2.955  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.982  -4.987  -1.391  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.182  -3.410  -2.228  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.269  -3.118   0.551  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.255  -3.254   2.421  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.748  -0.791   1.196  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.280  -0.237   2.839  0.00  0.00           H+0
HETATM   43  H   UNK     0       5.425  -1.571   2.650  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.079  -2.152   4.727  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.325  -0.479   4.245  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.175  -0.957   5.044  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.006  -2.262   3.788  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.723  -3.452   3.923  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.504  -3.231   2.393  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.182   0.357   1.854  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.724  -0.298   2.985  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.577   0.432   4.091  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.062   2.095   3.071  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.354   2.398   2.839  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.376   1.351   0.826  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.398   1.659   0.282  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.396   0.357  -1.629  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.748   0.908  -1.945  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.127   4.364  -4.066  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.574   5.394  -1.535  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.494   3.950   0.789  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.531   4.425   2.160  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.620   5.307   0.662  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.546   3.384   0.660  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.512  -1.414  -0.588  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.254  -2.261   0.890  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.225  -0.809   0.899  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.206  -1.260  -1.109  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.558   1.946  -1.264  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.780   0.831  -1.931  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.538   0.906  -0.180  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    4    6   31   39                                             
CONECT    6    7    5   11   40                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8   41   42   43                                             
CONECT   10    8                                                            
CONECT   11   12   14   13    6                                             
CONECT   12   11   44   45   46                                             
CONECT   13   11   47   48   49                                             
CONECT   14   11   29   15   16                                             
CONECT   15   14   50                                                       
CONECT   16   17   14   51   52                                             
CONECT   17   16   18   53   54                                             
CONECT   18   17   19   55   26                                             
CONECT   19   18   20   56   29                                             
CONECT   20   19   21   57   58                                             
CONECT   21   22   20   25                                                  
CONECT   22   21   23                                                       
CONECT   23   24   22   59                                                  
CONECT   24   25   23   60                                                  
CONECT   25   26   21   24                                                  
CONECT   26   28   27   18   25                                             
CONECT   27   26   61   62   63                                             
CONECT   28   26   64                                                       
CONECT   29   30   31   14   19                                             
CONECT   30   29   65   66   67                                             
CONECT   31   29   32    5   68                                             
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33   69   70   71                                             
CONECT   35   33                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    5                                                            
CONECT   40    6                                                            
CONECT   41    9                                                            
CONECT   42    9                                                            
CONECT   43    9                                                            
CONECT   44   12                                                            
CONECT   45   12                                                            
CONECT   46   12                                                            
CONECT   47   13                                                            
CONECT   48   13                                                            
CONECT   49   13                                                            
CONECT   50   15                                                            
CONECT   51   16                                                            
CONECT   52   16                                                            
CONECT   53   17                                                            
CONECT   54   17                                                            
CONECT   55   18                                                            
CONECT   56   19                                                            
CONECT   57   20                                                            
CONECT   58   20                                                            
CONECT   59   23                                                            
CONECT   60   24                                                            
CONECT   61   27                                                            
CONECT   62   27                                                            
CONECT   63   27                                                            
CONECT   64   28                                                            
CONECT   65   30                                                            
CONECT   66   30                                                            
CONECT   67   30                                                            
CONECT   68   31                                                            
CONECT   69   34                                                            
CONECT   70   34                                                            
CONECT   71   34                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  148    0
END

RDKit          3D

71 74  0  0  0  0  0  0  0  0999 V2000
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    1.2829   -3.7046   -1.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0236   -2.2559    2.0256 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2202   -1.4352    2.0674 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4065   -2.0872    2.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5347   -1.1022    2.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5521   -3.2958    2.3313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0783   -1.6113    2.9324 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5742   -1.2719    4.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1449   -2.6841    3.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6516   -0.2921    2.2501 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4069    0.6923    2.3454 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0474   -0.4006    0.7150 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.1274   -1.0702   -0.0816 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2431   -0.1418   -0.1206 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9946   -0.1077   -1.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0307    0.9683   -1.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8383   -0.8167   -2.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9821   -4.9865   -1.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1821   -3.4099   -2.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2685   -3.1175    0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2553   -3.2536    2.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7478   -0.7911    1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2802   -0.2365    2.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4248   -1.5710    2.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0787   -2.1523    4.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3255   -0.4789    4.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1748   -0.9572    5.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5041   -3.2311    2.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1822    0.3574    1.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7484    0.9082   -1.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1267    4.3643   -4.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5742    5.3941   -1.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4937    3.9498    0.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5308    4.4245    2.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5117   -1.4140   -0.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2061   -1.2599   -1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5575    1.9459   -1.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7796    0.8308   -1.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5377    0.9057   -0.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 21  1  0
 16 17  1  0
 11 12  1  1
 17 18  1  0
 29 30  1  1
 19 18  1  0
 18 55  1  1
 11 14  1  0
 26 28  1  1
 29 31  1  0
 11 13  1  0
 29 14  1  0
 14 15  1  6
 26 27  1  0
 19 20  1  0
 19 56  1  6
 18 26  1  0
 31 32  1  0
 26 25  1  0
  5  4  1  0
 21 20  1  0
  6  7  1  0
 21 25  2  0
 32 33  1  0
  5  6  1  0
 33 34  1  0
  5 31  1  0
  4  2  1  0
  6 11  1  0
  2  1  1  0
 29 19  1  0
 33 35  2  0
 14 16  1  0
  2  3  2  0
 25 24  1  0
  7  8  1  0
 24 23  2  0
  8  9  1  0
 23 22  1  0
  8 10  2  0
  5 39  1  1
  6 40  1  1
 31 68  1  6
 16 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 20 57  1  0
 20 58  1  0
 24 60  1  0
 23 59  1  0
 12 44  1  0
 12 45  1  0
 12 46  1  0
 30 65  1  0
 30 66  1  0
 30 67  1  0
 28 64  1  0
 13 47  1  0
 13 48  1  0
 13 49  1  0
 15 50  1  0
 27 61  1  0
 27 62  1  0
 27 63  1  0
 34 69  1  0
 34 70  1  0
 34 71  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  9 41  1  0
  9 42  1  0
  9 43  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₆O₉

Average Mass

492.5650 Da

Monoisotopic Mass

492.23593 Da

IUPAC Name

(1S,2S,3R,4S,5S,7R,10R,11S)-4,5-bis(acetyloxy)-7,11-dihydroxy-2,6,6,11-tetramethyl-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-12(16),13-dien-3-yl acetate

Traditional Name

(1S,2S,3R,4S,5S,7R,10R,11S)-4,5-bis(acetyloxy)-7,11-dihydroxy-2,6,6,11-tetramethyl-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-12(16),13-dien-3-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1(C2=C(OC([H])=C2[H])C([H])([H])[C@@]2([H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]1(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]21C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C26H36O9/c1-13(27)33-20-21(34-14(2)28)23(4,5)26(31)10-8-16-18(24(26,6)22(20)35-15(3)29)12-19-17(9-11-32-19)25(16,7)30/h9,11,16,18,20-22,30-31H,8,10,12H2,1-7H3/t16-,18+,20+,21-,22+,24+,25+,26-/m1/s1

InChI Key

DPGQCKFUTIWGSN-PQUAZHNMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 150 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Chloroform-d, 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, 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
Caesalpinia bonducella	JEOL database	Peter, S. R., et al, Magn. Reson. Chem. 36, 124 (1998)
Guilandina bonduc	LOTUS Database	35616633
Guilandina crista	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Naphthofuran
Benzofuran
Tricarboxylic acid or derivatives
Cyclitol or derivatives
Heteroaromatic compound
Cyclic alcohol
Tertiary alcohol
Furan
Carboxylic acid ester
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxide
Organic oxygen compound
Organooxygen 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	2.78	ALOGPS
logP	1.44	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	13.49	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	132.5 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	121.57 m³·mol⁻¹	ChemAxon
Polarizability	51.21 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101937720

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Linn TZ, Awale S, Tezuka Y, Banskota AH, Kalauni SK, Attamimi F, Ueda JY, Asih PB, Syafruddin D, Tanaka K, Kadota S: Cassane- and norcassane-type diterpenes from Caesalpinia crista of Indonesia and their antimalarial activity against the growth of Plasmodium falciparum. J Nat Prod. 2005 May;68(5):706-10. doi: 10.1021/np0401720. [PubMed:15921414 ]
Zhang P, Tang C, Yao S, Ke C, Lin G, Hua HM, Ye Y: Cassane Diterpenoids from the Pericarps of Caesalpinia bonduc. J Nat Prod. 2016 Jan 22;79(1):24-9. doi: 10.1021/acs.jnatprod.5b00520. Epub 2016 Jan 12. [PubMed:26756595 ]
Peter, S. R., et al. (1998). Peter, S. R., et al, Magn. Reson. Chem. 36, 124 (1998). Mag. Reson. Chem..

Showing NP-Card for caesalpin F (NP0030493)

MOL for NP0030493 (caesalpin F)

3D MOL for NP0030493 (caesalpin F)

3D SDF for NP0030493 (caesalpin F)

3D-SDF for NP0030493 (caesalpin F)

PDB for NP0030493 (caesalpin F)

3D PDB for NP0030493 (caesalpin F)

SMILES for NP0030493 (caesalpin F)

INCHI for NP0030493 (caesalpin F)

Structure for NP0030493 (caesalpin F)

3D Structure for NP0030493 (caesalpin F)