NP-MRD: Showing NP-Card for neocaesalpin V (NP0041369)

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Record Information

Version

2.0

Created at

2021-06-20 23:17:57 UTC

Updated at

2021-06-30 00:15:50 UTC

NP-MRD ID

NP0041369

Secondary Accession Numbers

None

Natural Product Identification

Common Name

neocaesalpin V

Provided By

JEOL Database JEOL Logo

Description

(1R,2S,3S,7R,9S,10S,11R)-7,9-dihydroxy-2,6,6,11-tetramethyl-14-oxo-15-oxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁶]Heptadeca-12,16-dien-3-yl acetate belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. neocaesalpin V is found in Caesalpinia minax HANCE. neocaesalpin V was first documented in 2012 (Ma, G.-X., et al.). Based on a literature review very few articles have been published on (1R,2S,3S,7R,9S,10S,11R)-7,9-dihydroxy-2,6,6,11-tetramethyl-14-oxo-15-oxatetracyclo[8.7.0.0²,⁷.0¹²,¹⁶]Heptadeca-12,16-dien-3-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101173D          

 58 61  0  0  0  0            999 V2000
    4.7049    0.3063    1.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4421   -0.1697    2.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3916   -0.7694    3.1563 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3694    0.1689    1.3221 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0706   -0.2508    1.8067 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5286    0.8538    2.7274 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2452    2.1584    1.9878 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6948    2.0053    0.7623 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1524    1.8478    1.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    3.3692    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1837    0.8275   -0.1653 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0563    1.3017   -0.7530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0905    0.5791   -1.3903 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4708   -0.4141   -2.3816 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4195   -0.6774   -3.4168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0825   -1.7425   -1.7155 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5067   -2.7826   -2.7195 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7226   -2.2732   -3.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8722   -4.0302   -1.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8809   -5.2990   -2.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3718   -6.0502   -1.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5248   -7.2611   -1.1924 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6407   -5.2117   -0.1442 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2860   -3.9651   -0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3144   -2.8390    0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8415   -1.5086   -0.4689 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1329   -0.5419    0.5830 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1332   -1.2635    1.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6843    1.3947    1.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8171   -0.1645    0.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5601    0.0261    2.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1749   -1.1662    2.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2656    1.0688    3.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3732    0.5180    3.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2034    2.5909    1.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1788    2.8797    2.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4758    2.7422    1.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2967    1.0159    1.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8475    1.7257    0.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9390    4.1909    0.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3447    3.6044   -0.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3517    3.3905   -0.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7479    1.2871   -0.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2556    1.5112   -1.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0892    0.2365   -1.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5962    0.1673   -3.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0189   -2.2038   -1.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2723   -3.0376   -3.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4501   -1.4426   -4.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5273   -1.9343   -2.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1328   -3.0625   -4.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6278   -5.7369   -3.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7574   -1.0148   -0.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9572   -1.2865    0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178   -0.8219    2.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9134   -2.3038    1.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 13  1  0  0  0  0
 11 12  1  6  0  0  0
 24 19  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 26 16  1  0  0  0  0
  8 11  1  0  0  0  0
 27  5  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 27 11  1  0  0  0  0
 21 22  2  0  0  0  0
 26 25  1  0  0  0  0
  8  9  1  1  0  0  0
 24 25  2  0  0  0  0
  5  4  1  0  0  0  0
  6  7  1  0  0  0  0
  8 10  1  0  0  0  0
  6  5  1  0  0  0  0
 26 55  1  6  0  0  0
  4  2  1  0  0  0  0
 27 28  1  1  0  0  0
  2  3  2  0  0  0  0
 16 17  1  0  0  0  0
  2  1  1  0  0  0  0
  7  8  1  0  0  0  0
 17 18  1  0  0  0  0
 19 17  1  0  0  0  0
 16 48  1  1  0  0  0
 27 26  1  0  0  0  0
 14 15  1  0  0  0  0
  6 33  1  0  0  0  0
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  5 32  1  1  0  0  0
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 15 47  1  0  0  0  0
M  END

     RDKit          3D

 58 61  0  0  0  0  0  0  0  0999 V2000
    4.7049    0.3063    1.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4421   -0.1697    2.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3916   -0.7694    3.1563 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3694    0.1689    1.3221 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0706   -0.2508    1.8067 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5286    0.8538    2.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2452    2.1584    1.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6948    2.0053    0.7623 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.1837    0.8275   -0.1653 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0563    1.3017   -0.7530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0905    0.5791   -1.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4708   -0.4141   -2.3816 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4195   -0.6774   -3.4168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0825   -1.7425   -1.7155 C   0  0  1  0  0  0  0  0  0  0  0  0
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 15 47  1  0
M  END


  Mrv1652306212101173D          

 58 61  0  0  0  0            999 V2000
    4.7049    0.3063    1.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4421   -0.1697    2.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3916   -0.7694    3.1563 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3694    0.1689    1.3221 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0706   -0.2508    1.8067 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5286    0.8538    2.7274 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2452    2.1584    1.9878 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6948    2.0053    0.7623 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1524    1.8478    1.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    3.3692    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1837    0.8275   -0.1653 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.0905    0.5791   -1.3903 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4708   -0.4141   -2.3816 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4195   -0.6774   -3.4168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0825   -1.7425   -1.7155 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5067   -2.7826   -2.7195 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7226   -2.2732   -3.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8722   -4.0302   -1.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8809   -5.2990   -2.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3718   -6.0502   -1.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5248   -7.2611   -1.1924 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6407   -5.2117   -0.1442 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2860   -3.9651   -0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3144   -2.8390    0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8415   -1.5086   -0.4689 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1329   -0.5419    0.5830 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1332   -1.2635    1.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6843    1.3947    1.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8171   -0.1645    0.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5601    0.0261    2.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1749   -1.1662    2.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2656    1.0688    3.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3732    0.5180    3.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2034    2.5909    1.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1788    2.8797    2.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4758    2.7422    1.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2967    1.0159    1.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8475    1.7257    0.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9390    4.1909    0.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3447    3.6044   -0.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3517    3.3905   -0.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7479    1.2871   -0.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2556    1.5112   -1.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0892    0.2365   -1.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4044    0.0451   -2.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5962    0.1673   -3.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0189   -2.2038   -1.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2723   -3.0376   -3.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4501   -1.4426   -4.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5273   -1.9343   -2.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1328   -3.0625   -4.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6278   -5.7369   -3.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6965   -2.8872    1.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7574   -1.0148   -0.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9572   -1.2865    0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178   -0.8219    2.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9134   -2.3038    1.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 13  1  0  0  0  0
 11 12  1  6  0  0  0
 24 19  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 26 16  1  0  0  0  0
  8 11  1  0  0  0  0
 27  5  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 27 11  1  0  0  0  0
 21 22  2  0  0  0  0
 26 25  1  0  0  0  0
  8  9  1  1  0  0  0
 24 25  2  0  0  0  0
  5  4  1  0  0  0  0
  6  7  1  0  0  0  0
  8 10  1  0  0  0  0
  6  5  1  0  0  0  0
 26 55  1  6  0  0  0
  4  2  1  0  0  0  0
 27 28  1  1  0  0  0
  2  3  2  0  0  0  0
 16 17  1  0  0  0  0
  2  1  1  0  0  0  0
  7  8  1  0  0  0  0
 17 18  1  0  0  0  0
 19 17  1  0  0  0  0
 16 48  1  1  0  0  0
 27 26  1  0  0  0  0
 14 15  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  5 32  1  1  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 25 54  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 14 46  1  6  0  0  0
 17 49  1  6  0  0  0
 12 43  1  0  0  0  0
 20 53  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 15 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041369

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])[C@@]2(O[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]2(C([H])([H])[H])[C@@]2([H])C([H])=C3OC(=O)C([H])=C3[C@]([H])(C([H])([H])[H])[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O6/c1-11-13-8-18(25)28-16(13)9-14-19(11)15(24)10-22(26)20(3,4)7-6-17(21(14,22)5)27-12(2)23/h8-9,11,14-15,17,19,24,26H,6-7,10H2,1-5H3/t11-,14-,15-,17-,19-,21-,22+/m0/s1

> <INCHI_KEY>
XQDLWVYAAGRVLS-OFENOJBGSA-N

> <FORMULA>
C22H30O6

> <MOLECULAR_WEIGHT>
390.476

> <EXACT_MASS>
390.204238686

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
41.80047223909514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,3S,7R,9S,10S,11R)-7,9-dihydroxy-2,6,6,11-tetramethyl-14-oxo-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-12,16-dien-3-yl acetate

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
1.3660553473333321

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.95994931214955

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.828495078373876

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8793519313104117

> <JCHEM_POLAR_SURFACE_AREA>
93.06000000000002

> <JCHEM_REFRACTIVITY>
103.39579999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3S,7R,9S,10S,11R)-7,9-dihydroxy-2,6,6,11-tetramethyl-14-oxo-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-12,16-dien-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 58 61  0  0  0  0  0  0  0  0999 V2000
    4.7049    0.3063    1.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4421   -0.1697    2.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3916   -0.7694    3.1563 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3694    0.1689    1.3221 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0706   -0.2508    1.8067 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5286    0.8538    2.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2452    2.1584    1.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6948    2.0053    0.7623 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1524    1.8478    1.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    3.3692    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1837    0.8275   -0.1653 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0563    1.3017   -0.7530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0905    0.5791   -1.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4708   -0.4141   -2.3816 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4195   -0.6774   -3.4168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0825   -1.7425   -1.7155 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5067   -2.7826   -2.7195 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7226   -2.2732   -3.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8722   -4.0302   -1.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8809   -5.2990   -2.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3718   -6.0502   -1.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5248   -7.2611   -1.1924 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6407   -5.2117   -0.1442 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2860   -3.9651   -0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3144   -2.8390    0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8415   -1.5086   -0.4689 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1329   -0.5419    0.5830 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1332   -1.2635    1.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6843    1.3947    1.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8171   -0.1645    0.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5601    0.0261    2.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1749   -1.1662    2.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2656    1.0688    3.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3732    0.5180    3.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2034    2.5909    1.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1788    2.8797    2.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4758    2.7422    1.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2967    1.0159    1.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8475    1.7257    0.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9390    4.1909    0.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3447    3.6044   -0.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3517    3.3905   -0.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7479    1.2871   -0.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2556    1.5112   -1.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0892    0.2365   -1.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4044    0.0451   -2.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5962    0.1673   -3.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0189   -2.2038   -1.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2723   -3.0376   -3.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4501   -1.4426   -4.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5273   -1.9343   -2.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1328   -3.0625   -4.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6278   -5.7369   -3.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6965   -2.8872    1.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7574   -1.0148   -0.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9572   -1.2865    0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178   -0.8219    2.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9134   -2.3038    1.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 13  1  0
 11 12  1  6
 24 19  1  0
 13 14  1  0
 14 16  1  0
 26 16  1  0
  8 11  1  0
 27  5  1  0
 19 20  2  0
 20 21  1  0
 21 23  1  0
 23 24  1  0
 27 11  1  0
 21 22  2  0
 26 25  1  0
  8  9  1  1
 24 25  2  0
  5  4  1  0
  6  7  1  0
  8 10  1  0
  6  5  1  0
 26 55  1  6
  4  2  1  0
 27 28  1  1
  2  3  2  0
 16 17  1  0
  2  1  1  0
  7  8  1  0
 17 18  1  0
 19 17  1  0
 16 48  1  1
 27 26  1  0
 14 15  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  5 32  1  1
 13 44  1  0
 13 45  1  0
 25 54  1  0
 28 56  1  0
 28 57  1  0
 28 58  1  0
 14 46  1  6
 17 49  1  6
 12 43  1  0
 20 53  1  0
  9 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 10 42  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
 18 50  1  0
 18 51  1  0
 18 52  1  0
 15 47  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       4.705   0.306   1.444  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.442  -0.170   2.093  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.392  -0.769   3.156  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.369   0.169   1.322  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.071  -0.251   1.807  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.529   0.854   2.727  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.245   2.158   1.988  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.695   2.005   0.762  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.152   1.848   1.246  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.655   3.369   0.012  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.184   0.828  -0.165  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.056   1.302  -0.753  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.091   0.579  -1.390  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.471  -0.414  -2.382  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.420  -0.677  -3.417  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.083  -1.742  -1.716  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.507  -2.783  -2.720  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.723  -2.273  -3.503  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.872  -4.030  -1.971  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.881  -5.299  -2.357  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.372  -6.050  -1.198  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.525  -7.261  -1.192  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.641  -5.212  -0.144  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.286  -3.965  -0.616  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.314  -2.839   0.104  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.842  -1.509  -0.469  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.133  -0.542   0.583  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.133  -1.264   1.130  0.00  0.00           C+0
HETATM   29  H   UNK     0       4.684   1.395   1.349  0.00  0.00           H+0
HETATM   30  H   UNK     0       4.817  -0.165   0.464  0.00  0.00           H+0
HETATM   31  H   UNK     0       5.560   0.026   2.066  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.175  -1.166   2.402  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.266   1.069   3.511  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.373   0.518   3.248  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.203   2.591   1.670  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.179   2.880   2.699  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.476   2.742   1.793  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.297   1.016   1.931  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.848   1.726   0.410  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.939   4.191   0.681  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.345   3.604  -0.368  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.352   3.390  -0.831  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.748   1.287  -0.065  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.256   1.511  -1.944  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.089   0.237  -1.101  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.404   0.045  -2.853  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.596   0.167  -3.868  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.019  -2.204  -1.366  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.272  -3.038  -3.451  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.450  -1.443  -4.161  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.527  -1.934  -2.842  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.133  -3.063  -4.144  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.628  -5.737  -3.304  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.696  -2.887   1.119  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.757  -1.015  -0.820  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.957  -1.287   0.414  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.518  -0.822   2.048  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.913  -2.304   1.395  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2    4    3    1                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5   27    4    6   32                                             
CONECT    6    7    5   33   34                                             
CONECT    7    6    8   35   36                                             
CONECT    8   11    9   10    7                                             
CONECT    9    8   37   38   39                                             
CONECT   10    8   40   41   42                                             
CONECT   11   13   12    8   27                                             
CONECT   12   11   43                                                       
CONECT   13   11   14   44   45                                             
CONECT   14   13   16   15   46                                             
CONECT   15   14   47                                                       
CONECT   16   14   26   17   48                                             
CONECT   17   16   18   19   49                                             
CONECT   18   17   50   51   52                                             
CONECT   19   24   20   17                                                  
CONECT   20   19   21   53                                                  
CONECT   21   20   23   22                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   19   23   25                                                  
CONECT   25   26   24   54                                                  
CONECT   26   16   25   55   27                                             
CONECT   27    5   11   28   26                                             
CONECT   28   27   56   57   58                                             
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    5                                                            
CONECT   33    6                                                            
CONECT   34    6                                                            
CONECT   35    7                                                            
CONECT   36    7                                                            
CONECT   37    9                                                            
CONECT   38    9                                                            
CONECT   39    9                                                            
CONECT   40   10                                                            
CONECT   41   10                                                            
CONECT   42   10                                                            
CONECT   43   12                                                            
CONECT   44   13                                                            
CONECT   45   13                                                            
CONECT   46   14                                                            
CONECT   47   15                                                            
CONECT   48   16                                                            
CONECT   49   17                                                            
CONECT   50   18                                                            
CONECT   51   18                                                            
CONECT   52   18                                                            
CONECT   53   20                                                            
CONECT   54   25                                                            
CONECT   55   26                                                            
CONECT   56   28                                                            
CONECT   57   28                                                            
CONECT   58   28                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  122    0
END

RDKit          3D

58 61  0  0  0  0  0  0  0  0999 V2000
    4.7049    0.3063    1.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4421   -0.1697    2.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3916   -0.7694    3.1563 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3694    0.1689    1.3221 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0706   -0.2508    1.8067 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5286    0.8538    2.7274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2452    2.1584    1.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6948    2.0053    0.7623 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1524    1.8478    1.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6548    3.3692    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1837    0.8275   -0.1653 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0563    1.3017   -0.7530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0905    0.5791   -1.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4708   -0.4141   -2.3816 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4195   -0.6774   -3.4168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0825   -1.7425   -1.7155 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5067   -2.7826   -2.7195 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7226   -2.2732   -3.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8722   -4.0302   -1.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8809   -5.2990   -2.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3718   -6.0502   -1.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5248   -7.2611   -1.1924 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6407   -5.2117   -0.1442 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2860   -3.9651   -0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3144   -2.8390    0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8415   -1.5086   -0.4689 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1329   -0.5419    0.5830 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1332   -1.2635    1.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6843    1.3947    1.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8171   -0.1645    0.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5601    0.0261    2.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1749   -1.1662    2.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2656    1.0688    3.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3732    0.5180    3.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2034    2.5909    1.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1788    2.8797    2.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4758    2.7422    1.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2967    1.0159    1.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8475    1.7257    0.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9390    4.1909    0.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3447    3.6044   -0.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3517    3.3905   -0.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7479    1.2871   -0.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2556    1.5112   -1.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0892    0.2365   -1.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4044    0.0451   -2.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5962    0.1673   -3.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0189   -2.2038   -1.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2723   -3.0376   -3.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4501   -1.4426   -4.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5273   -1.9343   -2.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1328   -3.0625   -4.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6278   -5.7369   -3.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6965   -2.8872    1.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7574   -1.0148   -0.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9572   -1.2865    0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5178   -0.8219    2.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9134   -2.3038    1.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 13  1  0
 11 12  1  6
 24 19  1  0
 13 14  1  0
 14 16  1  0
 26 16  1  0
  8 11  1  0
 27  5  1  0
 19 20  2  0
 20 21  1  0
 21 23  1  0
 23 24  1  0
 27 11  1  0
 21 22  2  0
 26 25  1  0
  8  9  1  1
 24 25  2  0
  5  4  1  0
  6  7  1  0
  8 10  1  0
  6  5  1  0
 26 55  1  6
  4  2  1  0
 27 28  1  1
  2  3  2  0
 16 17  1  0
  2  1  1  0
  7  8  1  0
 17 18  1  0
 19 17  1  0
 16 48  1  1
 27 26  1  0
 14 15  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  5 32  1  1
 13 44  1  0
 13 45  1  0
 25 54  1  0
 28 56  1  0
 28 57  1  0
 28 58  1  0
 14 46  1  6
 17 49  1  6
 12 43  1  0
 20 53  1  0
  9 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 10 42  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
 18 50  1  0
 18 51  1  0
 18 52  1  0
 15 47  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
(1R,2S,3S,7R,9S,10S,11R)-7,9-Dihydroxy-2,6,6,11-tetramethyl-14-oxo-15-oxatetracyclo[8.7.0.0,.0,]heptadeca-12,16-dien-3-yl acetic acid	Generator

Chemical Formula

C₂₂H₃₀O₆

Average Mass

390.4760 Da

Monoisotopic Mass

390.20424 Da

IUPAC Name

(1R,2S,3S,7R,9S,10S,11R)-7,9-dihydroxy-2,6,6,11-tetramethyl-14-oxo-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-12,16-dien-3-yl acetate

Traditional Name

(1R,2S,3S,7R,9S,10S,11R)-7,9-dihydroxy-2,6,6,11-tetramethyl-14-oxo-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-12,16-dien-3-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])([H])[C@@]2(O[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]2(C([H])([H])[H])[C@@]2([H])C([H])=C3OC(=O)C([H])=C3[C@]([H])(C([H])([H])[H])[C@]12[H]

InChI Identifier

InChI=1S/C22H30O6/c1-11-13-8-18(25)28-16(13)9-14-19(11)15(24)10-22(26)20(3,4)7-6-17(21(14,22)5)27-12(2)23/h8-9,11,14-15,17,19,24,26H,6-7,10H2,1-5H3/t11-,14-,15-,17-,19-,21-,22+/m0/s1

InChI Key

XQDLWVYAAGRVLS-OFENOJBGSA-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

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Caesalpinia minax	JEOL database	Ma, G.-X., et al, Chem. Pharm. Bull. 60, 759 (2012)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthofurans

Sub Class

Not Available

Direct Parent

Naphthofurans

Alternative Parents

Substituents

Naphthofuran
2-furanone
Dicarboxylic acid or derivatives
Cyclic alcohol
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Enol ester
Carboxylic acid ester
Secondary alcohol
Lactone
Oxacycle
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
Organooxygen compound
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	2.35	ALOGPS
logP	1.37	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	13.83	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.06 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	103.4 m³·mol⁻¹	ChemAxon
Polarizability	41.8 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

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

60149064

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ma, G.-X., et al. (2012). Ma, G.-X., et al, Chem. Pharm. Bull. 60, 759 (2012). Chem. Pharm. Bull..

Showing NP-Card for neocaesalpin V (NP0041369)

MOL for NP0041369 (neocaesalpin V)

3D MOL for NP0041369 (neocaesalpin V)

3D SDF for NP0041369 (neocaesalpin V)

3D-SDF for NP0041369 (neocaesalpin V)

PDB for NP0041369 (neocaesalpin V)

3D PDB for NP0041369 (neocaesalpin V)

SMILES for NP0041369 (neocaesalpin V)

INCHI for NP0041369 (neocaesalpin V)

Structure for NP0041369 (neocaesalpin V)

3D Structure for NP0041369 (neocaesalpin V)