NP-MRD: Showing NP-Card for Aciphyllal (NP0025433)

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Record Information

Version

1.0

Created at

2021-06-19 17:33:46 UTC

Updated at

2021-06-29 23:50:23 UTC

NP-MRD ID

NP0025433

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Aciphyllal

Provided By

JEOL Database JEOL Logo

Description

Aciphyllal is found in Aciphylla scott-thomsonii (Apiaceae). It was first documented in 2001 (Perry, N. B., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119333D          

 81 80  0  0  0  0            999 V2000
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   -2.5160    3.9039   -1.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 81 80  0  0  0  0  0  0  0  0999 V2000
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   -2.2884   -1.2194   -5.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8430    0.4363   -3.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2597   -0.1934   -4.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5407   -5.3256    0.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8925   -6.4887   -0.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7886   -3.6632    2.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7885   -5.9532    2.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0
 11  9  1  0
 20 23  1  0
  9  8  1  0
 15 16  1  0
  9 10  1  0
 23 24  1  0
  8  7  3  0
 11 12  2  0
  7  6  1  0
 24 25  1  0
  6  5  3  0
 16 17  1  0
  5  3  1  0
 25 26  1  0
  3  2  1  0
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  2  1  2  3
 26 27  1  0
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 17 18  1  0
 32 33  3  0
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  9 45  1  1
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 36 77  1  1
 37 78  1  0
 38 79  1  0
 39 80  1  0
 39 81  1  0
M  END


  Mrv1652306192119333D          

 81 80  0  0  0  0            999 V2000
   -3.0850    3.9104   -3.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5160    3.9039   -1.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0666    3.6410   -1.5971 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6113    4.6577   -0.7183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9138    2.3265   -0.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7971    1.2428   -0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6783   -0.1528    0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6170   -1.2406    0.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5819   -2.5547    1.3133 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2573   -2.5049    2.4585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1177   -3.6074    0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1221   -4.0763    0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4012   -3.5655    0.7141 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5882   -3.7510   -0.2380 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9143   -3.2804    0.3683 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0559   -1.7629    0.5343 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1232   -1.0236   -0.8064 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4895    0.4576   -0.6612 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3704    1.2936   -0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6814    2.2630   -0.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6356    2.9659    0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9625    3.8883   -0.3809 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8687    2.7311   -2.1542 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7068    2.4069   -3.1041 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3025    0.9311   -3.1105 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2154    0.6594   -4.1533 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6390   -0.7471   -3.9928 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3610   -1.0692   -5.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6945   -0.9104   -4.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4603   -0.2862   -3.8573 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5428    0.4426   -4.4261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9651   -1.3145   -2.9447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3496   -2.1463   -2.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8018   -3.2084   -1.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1193   -4.0398   -0.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4811   -5.0624    0.6380 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7168   -6.2355    0.3940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2180   -4.5459    2.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3784   -5.0672    2.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5160    3.7015   -3.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1451    4.1135   -3.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1324    4.1171   -0.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4812    3.7006   -2.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3444    4.4786   -0.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5825   -2.8198    1.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3592   -3.4261    2.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9308   -4.0705   -0.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5953   -4.1186    1.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3037   -2.5050    0.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6882   -4.8188   -0.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9833   -1.5726    1.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2406   -1.3690    1.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1714   -1.1166   -1.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8875   -1.5009   -1.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8065    0.8226   -1.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3650    0.5635   -0.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1342    1.0663    0.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4947    2.6084    1.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7839    2.3199   -2.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0251    3.8178   -2.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8365    3.0191   -2.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9992    2.7087   -4.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1769    0.3052   -3.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9316    0.6444   -2.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6362    0.7857   -5.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4103    1.3975   -4.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4443   -1.4906   -4.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1865   -0.8558   -3.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0502   -1.4984   -5.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2884   -1.2194   -5.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8430    0.4363   -3.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2597   -0.1934   -4.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5407   -5.3256    0.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8925   -6.4887   -0.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7886   -3.6632    2.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2695   -4.6185    3.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7885   -5.9532    2.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0  0  0  0
 11  9  1  0  0  0  0
 20 23  1  0  0  0  0
  9  8  1  0  0  0  0
 15 16  1  0  0  0  0
  9 10  1  0  0  0  0
 23 24  1  0  0  0  0
  8  7  3  0  0  0  0
 11 12  2  0  0  0  0
  7  6  1  0  0  0  0
 24 25  1  0  0  0  0
  6  5  3  0  0  0  0
 16 17  1  0  0  0  0
  5  3  1  0  0  0  0
 25 26  1  0  0  0  0
  3  2  1  0  0  0  0
 13 14  1  0  0  0  0
  2  1  2  3  0  0  0
 26 27  1  0  0  0  0
  3  4  1  0  0  0  0
 17 18  1  0  0  0  0
 32 33  3  0  0  0  0
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 28 29  2  0  0  0  0
 35 36  1  0  0  0  0
 18 19  1  0  0  0  0
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 29 30  1  0  0  0  0
 36 38  1  0  0  0  0
 14 15  1  0  0  0  0
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 20 21  1  0  0  0  0
 19 20  2  0  0  0  0
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 30 32  1  0  0  0  0
 21 22  2  0  0  0  0
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 18 60  1  0  0  0  0
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 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
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 28 73  1  0  0  0  0
 29 74  1  0  0  0  0
 30 75  1  1  0  0  0
 31 76  1  0  0  0  0
  9 45  1  1  0  0  0
 10 46  1  0  0  0  0
  3 43  1  6  0  0  0
  2 42  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  4 44  1  0  0  0  0
 36 77  1  1  0  0  0
 37 78  1  0  0  0  0
 38 79  1  0  0  0  0
 39 80  1  0  0  0  0
 39 81  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025433

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C#CC#C[C@]([H])(O[H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\C([H])=O)=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])[C@@]([H])(O[H])C#CC#C[C@]([H])(O[H])C([H])=C([H])[H])C([H])=C([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H42O5/c1-3-31(36)23-17-19-27-33(38)25-15-11-7-5-6-9-13-21-30(29-35)22-14-10-8-12-16-26-34(39)28-20-18-24-32(37)4-2/h3-4,15-16,21,25-26,29,31-34,36-39H,1-2,5-14,22H2/b25-15-,26-16-,30-21+/t31-,32+,33-,34-/m1/s1

> <INCHI_KEY>
NPMWBBAIGKRSFO-UAFQBTCDSA-N

> <FORMULA>
C34H42O5

> <MOLECULAR_WEIGHT>
530.705

> <EXACT_MASS>
530.303224452

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
60.75852993043518

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,10Z,12R,17R)-2-[(6Z,8R,13S)-8,13-dihydroxypentadeca-6,14-dien-9,11-diyn-1-yl]-12,17-dihydroxynonadeca-2,10,18-trien-13,15-diynal

> <ALOGPS_LOGP>
5.36

> <JCHEM_LOGP>
6.756400754

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.192035621294199

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.72441377798598

> <JCHEM_PKA_STRONGEST_BASIC>
-3.453248595345812

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
165.0386

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.95e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,10Z,12R,17R)-2-[(6Z,8R,13S)-8,13-dihydroxypentadeca-6,14-dien-9,11-diyn-1-yl]-12,17-dihydroxynonadeca-2,10,18-trien-13,15-diynal

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 81 80  0  0  0  0  0  0  0  0999 V2000
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   -2.5160    3.9039   -1.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0666    3.6410   -1.5971 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6113    4.6577   -0.7183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9138    2.3265   -0.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7971    1.2428   -0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6170   -1.2406    0.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5819   -2.5547    1.3133 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2573   -2.5049    2.4585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1177   -3.6074    0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1221   -4.0763    0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4012   -3.5655    0.7141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5882   -3.7510   -0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6356    2.9659    0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9625    3.8883   -0.3809 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8687    2.7311   -2.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7068    2.4069   -3.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3025    0.9311   -3.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    0.6594   -4.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6390   -0.7471   -3.9928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3610   -1.0692   -5.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3784   -5.0672    2.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3037   -2.5050    0.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6882   -4.8188   -0.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3970   -3.2438   -1.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0477   -3.7551    1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7349   -3.6445   -0.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9833   -1.5726    1.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2406   -1.3690    1.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1714   -1.1166   -1.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8875   -1.5009   -1.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8065    0.8226   -1.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3650    0.5635   -0.0089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1342    1.0663    0.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4947    2.6084    1.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7839    2.3199   -2.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0251    3.8178   -2.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8365    3.0191   -2.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9992    2.7087   -4.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1769    0.3052   -3.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9316    0.6444   -2.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6362    0.7857   -5.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4103    1.3975   -4.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4443   -1.4906   -4.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1865   -0.8558   -3.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0502   -1.4984   -5.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2884   -1.2194   -5.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8430    0.4363   -3.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2597   -0.1934   -4.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5407   -5.3256    0.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8925   -6.4887   -0.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7886   -3.6632    2.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2695   -4.6185    3.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7885   -5.9532    2.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0
 11  9  1  0
 20 23  1  0
  9  8  1  0
 15 16  1  0
  9 10  1  0
 23 24  1  0
  8  7  3  0
 11 12  2  0
  7  6  1  0
 24 25  1  0
  6  5  3  0
 16 17  1  0
  5  3  1  0
 25 26  1  0
  3  2  1  0
 13 14  1  0
  2  1  2  3
 26 27  1  0
  3  4  1  0
 17 18  1  0
 32 33  3  0
 27 28  1  0
 33 34  1  0
 34 35  3  0
 28 29  2  0
 35 36  1  0
 18 19  1  0
 36 37  1  0
 29 30  1  0
 36 38  1  0
 14 15  1  0
 38 39  2  3
 30 31  1  0
 20 21  1  0
 19 20  2  0
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 30 32  1  0
 21 22  2  0
 11 47  1  0
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 27 71  1  0
 27 72  1  0
 28 73  1  0
 29 74  1  0
 30 75  1  1
 31 76  1  0
  9 45  1  1
 10 46  1  0
  3 43  1  6
  2 42  1  0
  1 40  1  0
  1 41  1  0
  4 44  1  0
 36 77  1  1
 37 78  1  0
 38 79  1  0
 39 80  1  0
 39 81  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      -3.085   3.910  -3.082  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.516   3.904  -1.867  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.067   3.641  -1.597  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.611   4.658  -0.718  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.914   2.326  -0.968  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.797   1.243  -0.465  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.678  -0.153   0.170  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.617  -1.241   0.673  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.582  -2.555   1.313  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.257  -2.505   2.458  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.118  -3.607   0.343  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.122  -4.076   0.109  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.401  -3.566   0.714  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.588  -3.751  -0.238  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.914  -3.280   0.368  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.056  -1.763   0.534  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.123  -1.024  -0.806  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.489   0.458  -0.661  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.370   1.294  -0.098  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.681   2.263  -0.733  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.636   2.966   0.068  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.962   3.888  -0.381  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.869   2.731  -2.154  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.707   2.407  -3.104  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.303   0.931  -3.111  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.215   0.659  -4.153  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.639  -0.747  -3.993  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.361  -1.069  -5.067  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.694  -0.910  -4.986  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.460  -0.286  -3.857  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.543   0.443  -4.426  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.965  -1.315  -2.945  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.350  -2.146  -2.169  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.802  -3.208  -1.153  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.119  -4.040  -0.347  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.481  -5.062   0.638  0.00  0.00           C+0
HETATM   37  O   UNK     0      -3.717  -6.236   0.394  0.00  0.00           O+0
HETATM   38  C   UNK     0      -4.218  -4.546   2.026  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.378  -5.067   2.933  0.00  0.00           C+0
HETATM   40  H   UNK     0      -2.516   3.701  -3.982  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.145   4.114  -3.195  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.132   4.117  -0.997  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.481   3.701  -2.521  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.344   4.479  -0.581  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.583  -2.820   1.669  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.359  -3.426   2.749  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.931  -4.071  -0.216  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.220  -4.892  -0.607  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.595  -4.119   1.640  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.304  -2.505   0.964  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.688  -4.819  -0.474  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.397  -3.244  -1.190  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.048  -3.755   1.348  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.735  -3.644  -0.263  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.983  -1.573   1.089  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.241  -1.369   1.149  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.171  -1.117  -1.341  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.888  -1.501  -1.433  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.806   0.823  -1.642  0.00  0.00           H+0
HETATM   60  H   UNK     0       6.365   0.564  -0.009  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.134   1.066   0.942  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.495   2.608   1.103  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.784   2.320  -2.590  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.025   3.818  -2.150  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.837   3.019  -2.844  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.999   2.709  -4.118  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.177   0.305  -3.325  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.932   0.644  -2.120  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.636   0.786  -5.159  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.410   1.397  -4.049  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.444  -1.491  -4.039  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.187  -0.856  -3.000  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.050  -1.498  -5.980  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.288  -1.219  -5.844  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.843   0.436  -3.317  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.260  -0.193  -4.582  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.541  -5.326   0.551  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.893  -6.489  -0.527  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.789  -3.663   2.310  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.269  -4.619   3.916  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.789  -5.953   2.716  0.00  0.00           H+0
CONECT    1    2   40   41                                                  
CONECT    2    3    1   42                                                  
CONECT    3    5    2    4   43                                             
CONECT    4    3   44                                                       
CONECT    5    6    3                                                       
CONECT    6    7    5                                                       
CONECT    7    8    6                                                       
CONECT    8    9    7                                                       
CONECT    9   11    8   10   45                                             
CONECT   10    9   46                                                       
CONECT   11    9   12   47                                                  
CONECT   12   13   11   48                                                  
CONECT   13   12   14   49   50                                             
CONECT   14   13   15   51   52                                             
CONECT   15   16   14   53   54                                             
CONECT   16   15   17   55   56                                             
CONECT   17   16   18   57   58                                             
CONECT   18   17   19   59   60                                             
CONECT   19   18   20   61                                                  
CONECT   20   23   21   19                                                  
CONECT   21   20   62   22                                                  
CONECT   22   21                                                            
CONECT   23   20   24   63   64                                             
CONECT   24   23   25   65   66                                             
CONECT   25   24   26   67   68                                             
CONECT   26   25   27   69   70                                             
CONECT   27   26   28   71   72                                             
CONECT   28   27   29   73                                                  
CONECT   29   28   30   74                                                  
CONECT   30   29   31   32   75                                             
CONECT   31   30   76                                                       
CONECT   32   33   30                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38   77                                             
CONECT   37   36   78                                                       
CONECT   38   36   39   79                                                  
CONECT   39   38   80   81                                                  
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    2                                                            
CONECT   43    3                                                            
CONECT   44    4                                                            
CONECT   45    9                                                            
CONECT   46   10                                                            
CONECT   47   11                                                            
CONECT   48   12                                                            
CONECT   49   13                                                            
CONECT   50   13                                                            
CONECT   51   14                                                            
CONECT   52   14                                                            
CONECT   53   15                                                            
CONECT   54   15                                                            
CONECT   55   16                                                            
CONECT   56   16                                                            
CONECT   57   17                                                            
CONECT   58   17                                                            
CONECT   59   18                                                            
CONECT   60   18                                                            
CONECT   61   19                                                            
CONECT   62   21                                                            
CONECT   63   23                                                            
CONECT   64   23                                                            
CONECT   65   24                                                            
CONECT   66   24                                                            
CONECT   67   25                                                            
CONECT   68   25                                                            
CONECT   69   26                                                            
CONECT   70   26                                                            
CONECT   71   27                                                            
CONECT   72   27                                                            
CONECT   73   28                                                            
CONECT   74   29                                                            
CONECT   75   30                                                            
CONECT   76   31                                                            
CONECT   77   36                                                            
CONECT   78   37                                                            
CONECT   79   38                                                            
CONECT   80   39                                                            
CONECT   81   39                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  160    0
END

RDKit          3D

81 80  0  0  0  0  0  0  0  0999 V2000
   -3.0850    3.9104   -3.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5160    3.9039   -1.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0666    3.6410   -1.5971 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6113    4.6577   -0.7183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9138    2.3265   -0.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7971    1.2428   -0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6783   -0.1528    0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6170   -1.2406    0.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5819   -2.5547    1.3133 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2573   -2.5049    2.4585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1177   -3.6074    0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1221   -4.0763    0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4012   -3.5655    0.7141 C   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

C₃₄H₄₂O₅

Average Mass

530.7050 Da

Monoisotopic Mass

530.30322 Da

IUPAC Name

(2E,10Z,12R,17R)-2-[(6Z,8R,13S)-8,13-dihydroxypentadeca-6,14-dien-9,11-diyn-1-yl]-12,17-dihydroxynonadeca-2,10,18-trien-13,15-diynal

Traditional Name

(2E,10Z,12R,17R)-2-[(6Z,8R,13S)-8,13-dihydroxypentadeca-6,14-dien-9,11-diyn-1-yl]-12,17-dihydroxynonadeca-2,10,18-trien-13,15-diynal

CAS Registry Number

Not Available

SMILES

[H]O[C@]([H])(C#CC#C[C@]([H])(O[H])C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\C([H])=O)=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])[C@@]([H])(O[H])C#CC#C[C@]([H])(O[H])C([H])=C([H])[H])C([H])=C([H])[H]

InChI Identifier

InChI=1S/C34H42O5/c1-3-31(36)23-17-19-27-33(38)25-15-11-7-5-6-9-13-21-30(29-35)22-14-10-8-12-16-26-34(39)28-20-18-24-32(37)4-2/h3-4,15-16,21,25-26,29,31-34,36-39H,1-2,5-14,22H2/b25-15-,26-16-,30-21+/t31-,32+,33-,34-/m1/s1

InChI Key

NPMWBBAIGKRSFO-UAFQBTCDSA-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, 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
Aciphylla scott-thomsonii	JEOL database	Perry, N. B., et al, Tetrahedron Letts. 42, 4325 (2001)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	5.36	ALOGPS
logP	6.76	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	12.72	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	165.04 m³·mol⁻¹	ChemAxon
Polarizability	60.76 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Perry, N. B., et al. (2001). Perry, N. B., et al, Tetrahedron Letts. 42, 4325 (2001). Tetrahedron Lett.

Showing NP-Card for Aciphyllal (NP0025433)

MOL for NP0025433 (Aciphyllal)

3D MOL for NP0025433 (Aciphyllal)

3D SDF for NP0025433 (Aciphyllal)

3D-SDF for NP0025433 (Aciphyllal)

PDB for NP0025433 (Aciphyllal)

3D PDB for NP0025433 (Aciphyllal)

SMILES for NP0025433 (Aciphyllal)

INCHI for NP0025433 (Aciphyllal)

Structure for NP0025433 (Aciphyllal)

3D Structure for NP0025433 (Aciphyllal)