NP-MRD: Showing NP-Card for Tillandsinone (NP0025802)

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Record Information

Version

1.0

Created at

2021-06-19 17:49:38 UTC

Updated at

2021-06-29 23:50:58 UTC

NP-MRD ID

NP0025802

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Tillandsinone

Provided By

JEOL Database JEOL Logo

Description

Tillandsinone is found in Tillandsia fasciculata. It was first documented in 2001 (Cantillo-Ciau, Z., et al.). Based on a literature review very few articles have been published on Tillandsinone.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119493D          

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M  END

     RDKit          3D

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   -0.9270   -7.4834    2.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3408   -5.7912    2.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0120   -7.3875   -1.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1957   -8.4389   -0.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1138   -7.2657   -0.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3413   -6.0515   -0.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4994   -5.6500    1.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0281   -4.4195   -1.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7972   -3.6460   -0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7512   -3.4415    2.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4830   -2.9931    1.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5484   -1.6280   -1.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2527   -1.5766    0.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6790    0.5205    0.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2445    0.5738   -1.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7262   -0.6769    2.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0636    1.0246    2.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6032    0.4779    2.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4495    6.5995   -3.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7787    5.4172   -5.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8650    4.7084   -4.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1303    4.3248   -4.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2258    8.4178   -3.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2846    7.6964   -5.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5295    7.2872   -3.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0
 11 10  1  0
  9 10  1  0
 30  9  1  0
 23 21  1  0
 23 24  1  0
 25 26  1  1
  9  7  1  0
 21 18  1  0
  7  8  1  0
 25 27  1  0
 30 31  1  1
 17 16  1  0
 21 22  2  0
 16 15  1  0
  7  6  1  0
 14 15  1  0
  6  5  1  0
 27 14  1  0
  4  5  1  0
 18 17  1  0
  4  2  1  0
 25 24  1  0
  2  1  2  3
 25 17  1  0
  2  3  1  0
 27 26  1  1
 27 28  1  0
 18 19  1  1
 14 12  1  0
 18 20  1  0
 30 12  1  0
 12 13  1  6
  4 32  1  0
 30 29  1  0
 32 33  1  0
 29 28  1  0
 32 34  1  0
 23 69  1  0
 23 70  1  0
 24 71  1  0
 24 72  1  0
 17 62  1  6
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 16 61  1  0
 15 58  1  0
 15 59  1  0
 14 57  1  1
 29 77  1  0
 29 78  1  0
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 26 73  1  0
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 11 52  1  0
 11 53  1  0
 10 50  1  0
 10 51  1  0
  9 49  1  6
  7 45  1  1
  8 46  1  0
  8 47  1  0
  8 48  1  0
 31 79  1  0
 31 80  1  0
 31 81  1  0
  6 43  1  0
  6 44  1  0
  5 41  1  0
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 32 82  1  1
 33 83  1  0
 33 84  1  0
 33 85  1  0
 34 86  1  0
 34 87  1  0
 34 88  1  0
M  END


  Mrv1652306192119493D          

 88 92  0  0  0  0            999 V2000
   -0.5616    7.7708   -0.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6424    7.1920   -1.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8515    7.7118   -0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8768    5.9805   -1.9790 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0711    4.7436   -1.4954 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3679    4.3476   -0.0383 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3702    3.0772    0.4676 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8820    3.3300    0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0098    1.7918   -0.3207 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5449    1.5583   -0.3661 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7832    0.0396   -0.3813 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3996   -0.5852   -0.6397 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1911   -0.5837   -2.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2313   -2.0191   -0.0704 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0398   -3.0837   -0.8234 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8627   -4.4543   -0.1758 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5724   -4.9546   -0.3915 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.6828   -6.4741    1.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0653   -7.4205   -0.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3866   -5.7116    0.1692 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0214   -4.3628   -0.4271 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6376   -3.9308    0.0339 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5623   -3.2125    1.3556 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2566   -2.4241    0.0899 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3121   -1.4123   -0.3707 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9867    0.0867   -0.2389 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5370    0.4018    0.1446 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4157    0.2961    1.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6045    6.3166   -3.4829 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8628    5.1216   -4.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4621    7.4963   -3.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6139    8.5772    0.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6231    8.0196   -1.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2669    6.9342    0.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9394    5.7062   -1.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3263    3.8927   -2.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0015    4.9274   -1.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4496    4.2146    0.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0977    5.1748    0.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0514    2.9544    1.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7320   -3.1529   -1.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7972   -3.6460   -0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4830   -2.9931    1.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5484   -1.6280   -1.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7262   -0.6769    2.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0636    1.0246    2.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6032    0.4779    2.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7787    5.4172   -5.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8650    4.7084   -4.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2846    7.6964   -5.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
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 12 11  1  0  0  0  0
 11 10  1  0  0  0  0
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 30  9  1  0  0  0  0
 23 21  1  0  0  0  0
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  9  7  1  0  0  0  0
 21 18  1  0  0  0  0
  7  8  1  0  0  0  0
 25 27  1  0  0  0  0
 30 31  1  1  0  0  0
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 21 22  2  0  0  0  0
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  7  6  1  0  0  0  0
 14 15  1  0  0  0  0
  6  5  1  0  0  0  0
 27 14  1  0  0  0  0
  4  5  1  0  0  0  0
 18 17  1  0  0  0  0
  4  2  1  0  0  0  0
 25 24  1  0  0  0  0
  2  1  2  3  0  0  0
 25 17  1  0  0  0  0
  2  3  1  0  0  0  0
 27 26  1  1  0  0  0
 27 28  1  0  0  0  0
 18 19  1  1  0  0  0
 14 12  1  0  0  0  0
 18 20  1  0  0  0  0
 30 12  1  0  0  0  0
 12 13  1  6  0  0  0
  4 32  1  0  0  0  0
 30 29  1  0  0  0  0
 32 33  1  0  0  0  0
 29 28  1  0  0  0  0
 32 34  1  0  0  0  0
 23 69  1  0  0  0  0
 23 70  1  0  0  0  0
 24 71  1  0  0  0  0
 24 72  1  0  0  0  0
 17 62  1  6  0  0  0
 16 60  1  0  0  0  0
 16 61  1  0  0  0  0
 15 58  1  0  0  0  0
 15 59  1  0  0  0  0
 14 57  1  1  0  0  0
 29 77  1  0  0  0  0
 29 78  1  0  0  0  0
 28 75  1  0  0  0  0
 28 76  1  0  0  0  0
 26 73  1  0  0  0  0
 26 74  1  0  0  0  0
 11 52  1  0  0  0  0
 11 53  1  0  0  0  0
 10 50  1  0  0  0  0
 10 51  1  0  0  0  0
  9 49  1  6  0  0  0
  7 45  1  1  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
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  6 43  1  0  0  0  0
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  5 41  1  0  0  0  0
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  4 40  1  6  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
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 32 82  1  1  0  0  0
 33 83  1  0  0  0  0
 33 84  1  0  0  0  0
 33 85  1  0  0  0  0
 34 86  1  0  0  0  0
 34 87  1  0  0  0  0
 34 88  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025802

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])=C(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@]4([H])[C@]5(C([H])([H])[C@@]35C([H])([H])C([H])([H])[C@]12C([H])([H])[H])C([H])([H])C([H])([H])C(=O)C4(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H54O/c1-21(2)24(22(3)4)11-10-23(5)25-14-16-31(9)27-13-12-26-29(6,7)28(34)15-17-32(26)20-33(27,32)19-18-30(25,31)8/h22-27H,1,10-20H2,2-9H3/t23-,24-,25-,26+,27+,30-,31+,32-,33+/m1/s1

> <INCHI_KEY>
OOBHNVPLRWKOTJ-ZBKSDFMUSA-N

> <FORMULA>
C33H54O

> <MOLECULAR_WEIGHT>
466.794

> <EXACT_MASS>
466.417466359

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
59.44637181850101

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R,5S)-6-methyl-5-(propan-2-yl)hept-6-en-2-yl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-one

> <ALOGPS_LOGP>
7.09

> <JCHEM_LOGP>
9.187730613

> <ALOGPS_LOGS>
-7.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.881773636465407

> <JCHEM_PKA_STRONGEST_BASIC>
-7.470897114855058

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
143.8366

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.71e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,8R,11S,12S,15R,16R)-15-[(2R,5S)-5-isopropyl-6-methylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-one

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

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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      -0.562   7.771  -0.922  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.642   7.192  -1.074  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.851   7.712  -0.344  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.877   5.981  -1.979  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.071   4.744  -1.495  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.368   4.348  -0.038  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.370   3.077   0.468  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.882   3.330   0.481  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.010   1.792  -0.321  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.545   1.558  -0.366  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.783   0.040  -0.381  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.400  -0.585  -0.640  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.191  -0.584  -2.187  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.231  -2.019  -0.070  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.040  -3.084  -0.823  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.863  -4.454  -0.176  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.572  -4.955  -0.392  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.862  -6.375   0.190  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.683  -6.474   1.712  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.065  -7.420  -0.467  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.321  -6.739  -0.143  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.645  -7.848  -0.574  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.387  -5.712   0.169  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.021  -4.363  -0.427  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.638  -3.931   0.034  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.562  -3.212   1.356  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.257  -2.424   0.090  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.312  -1.412  -0.371  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.987   0.087  -0.239  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.537   0.402   0.145  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.416   0.296   1.694  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.605   6.317  -3.483  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.863   5.122  -4.410  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.462   7.496  -3.967  0.00  0.00           C+0
HETATM   35  H   UNK     0      -0.702   8.629  -0.273  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.440   7.403  -1.442  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.614   8.577   0.283  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.623   8.020  -1.057  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.267   6.934   0.305  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.939   5.706  -1.903  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.326   3.893  -2.132  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.002   4.927  -1.626  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.450   4.215   0.081  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.098   5.175   0.630  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.051   2.954   1.511  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.311   3.267  -0.524  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.400   2.610   1.118  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.111   4.322   0.885  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.337   1.955  -1.347  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.971   2.025  -1.262  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.053   1.991   0.503  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.190  -0.276   0.587  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.530  -0.236  -1.134  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.015  -1.101  -2.692  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.169   0.419  -2.619  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.730  -1.085  -2.492  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.660  -2.004   0.942  0.00  0.00           H+0
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HETATM   59  H   UNK     0       2.103  -2.817  -0.813  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.577  -5.142  -0.641  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.117  -4.399   0.888  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.691  -5.041  -1.484  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.348  -6.263   2.014  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.927  -7.483   2.066  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.341  -5.791   2.256  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.012  -7.388  -1.559  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.196  -8.439  -0.154  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.114  -7.266  -0.193  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.341  -6.051  -0.247  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.499  -5.650   1.256  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.028  -4.420  -1.523  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.797  -3.646  -0.141  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.751  -3.442   2.039  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.483  -2.993   1.889  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.548  -1.628  -1.420  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.253  -1.577   0.170  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.679   0.521   0.492  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.244   0.574  -1.188  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.726  -0.677   2.080  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.064   1.025   2.192  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.603   0.478   2.049  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.450   6.599  -3.604  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.779   5.417  -5.462  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.865   4.708  -4.255  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.130   4.325  -4.250  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.226   8.418  -3.426  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.285   7.696  -5.029  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.530   7.287  -3.837  0.00  0.00           H+0
CONECT    1    2   35   36                                                  
CONECT    2    4    1    3                                                  
CONECT    3    2   37   38   39                                             
CONECT    4    5    2   32   40                                             
CONECT    5    6    4   41   42                                             
CONECT    6    7    5   43   44                                             
CONECT    7    9    8    6   45                                             
CONECT    8    7   46   47   48                                             
CONECT    9   10   30    7   49                                             
CONECT   10   11    9   50   51                                             
CONECT   11   12   10   52   53                                             
CONECT   12   11   14   30   13                                             
CONECT   13   12   54   55   56                                             
CONECT   14   15   27   12   57                                             
CONECT   15   16   14   58   59                                             
CONECT   16   17   15   60   61                                             
CONECT   17   16   18   25   62                                             
CONECT   18   21   17   19   20                                             
CONECT   19   18   63   64   65                                             
CONECT   20   18   66   67   68                                             
CONECT   21   23   18   22                                                  
CONECT   22   21                                                            
CONECT   23   21   24   69   70                                             
CONECT   24   23   25   71   72                                             
CONECT   25   26   27   24   17                                             
CONECT   26   25   27   73   74                                             
CONECT   27   25   14   26   28                                             
CONECT   28   27   29   75   76                                             
CONECT   29   30   28   77   78                                             
CONECT   30    9   31   12   29                                             
CONECT   31   30   79   80   81                                             
CONECT   32    4   33   34   82                                             
CONECT   33   32   83   84   85                                             
CONECT   34   32   86   87   88                                             
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    3                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    4                                                            
CONECT   41    5                                                            
CONECT   42    5                                                            
CONECT   43    6                                                            
CONECT   44    6                                                            
CONECT   45    7                                                            
CONECT   46    8                                                            
CONECT   47    8                                                            
CONECT   48    8                                                            
CONECT   49    9                                                            
CONECT   50   10                                                            
CONECT   51   10                                                            
CONECT   52   11                                                            
CONECT   53   11                                                            
CONECT   54   13                                                            
CONECT   55   13                                                            
CONECT   56   13                                                            
CONECT   57   14                                                            
CONECT   58   15                                                            
CONECT   59   15                                                            
CONECT   60   16                                                            
CONECT   61   16                                                            
CONECT   62   17                                                            
CONECT   63   19                                                            
CONECT   64   19                                                            
CONECT   65   19                                                            
CONECT   66   20                                                            
CONECT   67   20                                                            
CONECT   68   20                                                            
CONECT   69   23                                                            
CONECT   70   23                                                            
CONECT   71   24                                                            
CONECT   72   24                                                            
CONECT   73   26                                                            
CONECT   74   26                                                            
CONECT   75   28                                                            
CONECT   76   28                                                            
CONECT   77   29                                                            
CONECT   78   29                                                            
CONECT   79   31                                                            
CONECT   80   31                                                            
CONECT   81   31                                                            
CONECT   82   32                                                            
CONECT   83   33                                                            
CONECT   84   33                                                            
CONECT   85   33                                                            
CONECT   86   34                                                            
CONECT   87   34                                                            
CONECT   88   34                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  184    0
END

RDKit          3D

88 92  0  0  0  0  0  0  0  0999 V2000
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 34 88  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₅₄O

Average Mass

466.7940 Da

Monoisotopic Mass

466.41747 Da

IUPAC Name

(1S,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R,5S)-6-methyl-5-(propan-2-yl)hept-6-en-2-yl]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-one

Traditional Name

(1S,3R,8R,11S,12S,15R,16R)-15-[(2R,5S)-5-isopropyl-6-methylhept-6-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-one

CAS Registry Number

Not Available

SMILES

[H]C([H])=C(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@]4([H])[C@]5(C([H])([H])[C@@]35C([H])([H])C([H])([H])[C@]12C([H])([H])[H])C([H])([H])C([H])([H])C(=O)C4(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C33H54O/c1-21(2)24(22(3)4)11-10-23(5)25-14-16-31(9)27-13-12-26-29(6,7)28(34)15-17-32(26)20-33(27,32)19-18-30(25,31)8/h22-27H,1,10-20H2,2-9H3/t23-,24-,25-,26+,27+,30-,31+,32-,33+/m1/s1

InChI Key

OOBHNVPLRWKOTJ-ZBKSDFMUSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Tillandsia fasciculata	JEOL database	Cantillo-Ciau, Z., et al, J. Nat. Prod. 64, 953 (2001)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cycloartanols and derivatives

Direct Parent

Cycloartanols and derivatives

Alternative Parents

Substituents

Cycloartanol-skeleton
9b,19-cyclo-lanostane-skeleton
Cycloartane-skeleton
Stigmastane-skeleton
Triterpenoid
3-oxosteroid
Oxosteroid
3-oxo-5-alpha-steroid
Ketone
Cyclic ketone
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	7.09	ALOGPS
logP	9.19	ChemAxon
logS	-7.1	ALOGPS
pKa (Strongest Acidic)	19.88	ChemAxon
pKa (Strongest Basic)	-7.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	143.84 m³·mol⁻¹	ChemAxon
Polarizability	59.45 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	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

10213888

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21592247

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Cantillo-Ciau, Z., et al. (2001). Cantillo-Ciau, Z., et al, J. Nat. Prod. 64, 953 (2001). J. Nat. Prod..

Showing NP-Card for Tillandsinone (NP0025802)

MOL for NP0025802 (Tillandsinone)

3D MOL for NP0025802 (Tillandsinone)

3D SDF for NP0025802 (Tillandsinone)

3D-SDF for NP0025802 (Tillandsinone)

PDB for NP0025802 (Tillandsinone)

3D PDB for NP0025802 (Tillandsinone)

SMILES for NP0025802 (Tillandsinone)

INCHI for NP0025802 (Tillandsinone)

Structure for NP0025802 (Tillandsinone)

3D Structure for NP0025802 (Tillandsinone)