NP-MRD: Showing NP-Card for champalinol (NP0027691)

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Record Information

Version

2.0

Created at

2021-06-19 19:46:38 UTC

Updated at

2021-06-29 23:53:57 UTC

NP-MRD ID

NP0027691

Secondary Accession Numbers

None

Natural Product Identification

Common Name

champalinol

Provided By

JEOL Database JEOL Logo

Description

champalinol is found in Plumeria obtusa. champalinol was first documented in 2004 (Siddiqui, B. S., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192121463D          

 82 86  0  0  0  0            999 V2000
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M  END

     RDKit          3D

 82 86  0  0  0  0  0  0  0  0999 V2000
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    0.2746    5.5844    2.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6788    2.3737    2.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0103    3.5147    1.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5967    2.7170    2.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7551    1.2189    1.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1727    0.6085    1.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4435    3.0766   -0.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2745    1.6839   -1.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8848    2.2801   -1.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6056   -3.1059   -0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3801   -3.5852   -0.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3400   -3.8293    0.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 10  1  0
 20 19  1  0
 16 15  1  0
 29 10  1  0
 13 31  1  0
 10  9  1  0
  9  8  1  0
  8  6  1  0
 31  6  1  0
 13 14  2  0
 14 15  1  0
 21 23  1  0
 17 16  1  0
 21 22  1  0
 26 27  1  0
 31 32  1  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2 32  1  0
 27 28  1  0
  2  1  1  1
 28 29  1  0
  2  3  1  0
 16 29  1  0
  6  7  1  6
 23 26  1  0
 10 11  1  1
 17 19  1  0
 29 30  1  6
 17 26  1  0
 17 18  1  6
 23 24  1  1
 23 25  1  0
 20 21  1  0
 11 12  1  0
 20 62  1  0
 20 63  1  0
 21 64  1  1
 19 60  1  0
 19 61  1  0
 26 72  1  1
 27 73  1  0
 27 74  1  0
 28 75  1  0
 28 76  1  0
 16 56  1  6
 14 53  1  0
 15 54  1  0
 15 55  1  0
 22 65  1  0
 24 66  1  0
 24 67  1  0
 24 68  1  0
  9 48  1  0
  9 49  1  0
  8 46  1  0
  8 47  1  0
 31 80  1  1
  5 41  1  0
  5 42  1  0
  4 39  1  0
  4 40  1  0
 32 81  1  0
 32 82  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  7 43  1  0
  7 44  1  0
  7 45  1  0
 11 50  1  0
 11 51  1  0
 30 77  1  0
 30 78  1  0
 30 79  1  0
 18 57  1  0
 18 58  1  0
 18 59  1  0
 25 69  1  0
 25 70  1  0
 25 71  1  0
 12 52  1  0
M  END


  Mrv1652306192121463D          

 82 86  0  0  0  0            999 V2000
    0.2402   -5.8194   -0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0454   -5.2739   -0.8509 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2058   -6.2033   -0.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9125   -5.2861   -2.3896 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0280   -4.2071   -2.9347 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3163   -2.7791   -2.4404 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6600   -2.3375   -3.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7845   -1.8023   -2.9263 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7529   -0.4106   -2.2617 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6096   -0.3690   -0.6986 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9344   -0.8684    0.0037 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5940   -1.9593   -0.6244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5546   -1.3361   -0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7259   -0.9183    0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1073    0.4967    0.3290 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1981    1.5754   -0.3204 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5892    3.0331    0.2404 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9798    4.1099   -0.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1356    3.2564    0.2078 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5951    4.5493    0.8851 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1038    4.6457    2.3283 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5263    5.8949    2.8742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5626    4.4728    2.4864 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2708    4.3329    4.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8085    5.7388    2.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1281    3.1527    1.7393 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3479    2.7569    1.9193 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6826    1.3685    1.3428 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3277    1.1750   -0.1665 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2702    2.1066   -0.9861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3639   -2.7779   -0.8830 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3546   -3.8410   -0.3480 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4244   -6.8561   -0.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1596   -5.8068    0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1288   -5.2424   -0.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0290   -7.2300   -0.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3297   -6.2271    0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1546   -5.8692   -0.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5575   -6.2684   -2.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9014   -5.1567   -2.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078   -4.2401   -4.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0567   -4.4594   -2.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998   -2.9654   -2.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6043   -2.3936   -4.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9208   -1.3050   -2.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7721   -2.2512   -2.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7067   -1.6663   -4.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6719    0.1009   -2.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0744    0.1526   -2.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207   -1.1676    1.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6817   -0.0721    0.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3524   -2.1959   -0.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5327   -1.6224    0.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2052    0.6260    1.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1142    0.6025   -0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4320    1.5671   -1.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9001    3.7434   -1.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0026    4.4516   -0.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5912    5.0110   -0.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4958    3.2374   -0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6553    2.4482    0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2985    5.4383    0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6928    4.5801    0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6064    3.8621    2.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4944    5.9397    2.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6968    3.4073    4.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1961    4.3307    4.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6998    5.1655    4.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9993    6.5778    2.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1116    6.0806    1.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2746    5.5844    2.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6788    2.3737    2.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0103    3.5147    1.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5967    2.7170    2.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7551    1.2189    1.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1727    0.6085    1.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4435    3.0766   -0.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2745    1.6839   -1.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8848    2.2801   -1.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6056   -3.1059   -0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3801   -3.5852   -0.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3400   -3.8293    0.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 10  1  0  0  0  0
 20 19  1  0  0  0  0
 16 15  1  0  0  0  0
 29 10  1  0  0  0  0
 13 31  1  0  0  0  0
 10  9  1  0  0  0  0
  9  8  1  0  0  0  0
  8  6  1  0  0  0  0
 31  6  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 21 23  1  0  0  0  0
 17 16  1  0  0  0  0
 21 22  1  0  0  0  0
 26 27  1  0  0  0  0
 31 32  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  1  0  0  0  0
  4  2  1  0  0  0  0
  2 32  1  0  0  0  0
 27 28  1  0  0  0  0
  2  1  1  1  0  0  0
 28 29  1  0  0  0  0
  2  3  1  0  0  0  0
 16 29  1  0  0  0  0
  6  7  1  6  0  0  0
 23 26  1  0  0  0  0
 10 11  1  1  0  0  0
 17 19  1  0  0  0  0
 29 30  1  6  0  0  0
 17 26  1  0  0  0  0
 17 18  1  6  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 20 21  1  0  0  0  0
 11 12  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 21 64  1  1  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 26 72  1  1  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 28 75  1  0  0  0  0
 28 76  1  0  0  0  0
 16 56  1  6  0  0  0
 14 53  1  0  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 22 65  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
 31 80  1  1  0  0  0
  5 41  1  0  0  0  0
  5 42  1  0  0  0  0
  4 39  1  0  0  0  0
  4 40  1  0  0  0  0
 32 81  1  0  0  0  0
 32 82  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
  7 45  1  0  0  0  0
 11 50  1  0  0  0  0
 11 51  1  0  0  0  0
 30 77  1  0  0  0  0
 30 78  1  0  0  0  0
 30 79  1  0  0  0  0
 18 57  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 25 69  1  0  0  0  0
 25 70  1  0  0  0  0
 25 71  1  0  0  0  0
 12 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0027691

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]12C(=C([H])C([H])([H])[C@@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]13C([H])([H])[H])[C@@]1([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])C([H])([H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O2/c1-25(2)14-15-27(5)16-17-30(19-31)20(21(27)18-25)8-9-23-28(6)12-11-24(32)26(3,4)22(28)10-13-29(23,30)7/h8,21-24,31-32H,9-19H2,1-7H3/t21-,22+,23+,24+,27-,28+,29-,30+/m1/s1

> <INCHI_KEY>
VKFYBVXBUHHZMW-IZOCJWHRSA-N

> <FORMULA>
C30H50O2

> <MOLECULAR_WEIGHT>
442.728

> <EXACT_MASS>
442.38108085

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
54.80007721710764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4aR,6aR,6bR,8aR,12aS,14aS,14bR)-6b-(hydroxymethyl)-4,4,6a,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-ol

> <ALOGPS_LOGP>
6.66

> <JCHEM_LOGP>
6.122369677666668

> <ALOGPS_LOGS>
-6.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.537308236040023

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.489433291553613

> <JCHEM_PKA_STRONGEST_BASIC>
-0.523495432714811

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
133.682

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.82e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4aR,6aR,6bR,8aR,12aS,14aS,14bR)-6b-(hydroxymethyl)-4,4,6a,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 82 86  0  0  0  0  0  0  0  0999 V2000
    0.2402   -5.8194   -0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0454   -5.2739   -0.8509 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2058   -6.2033   -0.4434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9125   -5.2861   -2.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280   -4.2071   -2.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3163   -2.7791   -2.4404 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6600   -2.3375   -3.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7845   -1.8023   -2.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7529   -0.4106   -2.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6096   -0.3690   -0.6986 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9344   -0.8684    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5940   -1.9593   -0.6244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5546   -1.3361   -0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7259   -0.9183    0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1073    0.4967    0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1981    1.5754   -0.3204 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5892    3.0331    0.2404 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9798    4.1099   -0.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3479    2.7569    1.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6826    1.3685    1.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3277    1.1750   -0.1665 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2702    2.1066   -0.9861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3639   -2.7779   -0.8830 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3546   -3.8410   -0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4244   -6.8561   -0.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1596   -5.8068    0.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1288   -5.2424   -0.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0290   -7.2300   -0.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3297   -6.2271    0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1546   -5.8692   -0.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5575   -6.2684   -2.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9014   -5.1567   -2.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078   -4.2401   -4.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0567   -4.4594   -2.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998   -2.9654   -2.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6043   -2.3936   -4.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9208   -1.3050   -2.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7721   -2.2512   -2.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7067   -1.6663   -4.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6719    0.1009   -2.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0744    0.1526   -2.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207   -1.1676    1.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6817   -0.0721    0.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3524   -2.1959   -0.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5327   -1.6224    0.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2052    0.6260    1.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1142    0.6025   -0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4320    1.5671   -1.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9001    3.7434   -1.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0026    4.4516   -0.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5912    5.0110   -0.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4958    3.2374   -0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6553    2.4482    0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6928    4.5801    0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6064    3.8621    2.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4944    5.9397    2.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6968    3.4073    4.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1961    4.3307    4.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6998    5.1655    4.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9993    6.5778    2.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1116    6.0806    1.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2746    5.5844    2.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6788    2.3737    2.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0103    3.5147    1.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5967    2.7170    2.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7551    1.2189    1.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1727    0.6085    1.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4435    3.0766   -0.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2745    1.6839   -1.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8848    2.2801   -1.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6056   -3.1059   -0.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3801   -3.5852   -0.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3400   -3.8293    0.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 10  1  0
 20 19  1  0
 16 15  1  0
 29 10  1  0
 13 31  1  0
 10  9  1  0
  9  8  1  0
  8  6  1  0
 31  6  1  0
 13 14  2  0
 14 15  1  0
 21 23  1  0
 17 16  1  0
 21 22  1  0
 26 27  1  0
 31 32  1  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2 32  1  0
 27 28  1  0
  2  1  1  1
 28 29  1  0
  2  3  1  0
 16 29  1  0
  6  7  1  6
 23 26  1  0
 10 11  1  1
 17 19  1  0
 29 30  1  6
 17 26  1  0
 17 18  1  6
 23 24  1  1
 23 25  1  0
 20 21  1  0
 11 12  1  0
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 21 64  1  1
 19 60  1  0
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 28 75  1  0
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 16 56  1  6
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 15 55  1  0
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 24 67  1  0
 24 68  1  0
  9 48  1  0
  9 49  1  0
  8 46  1  0
  8 47  1  0
 31 80  1  1
  5 41  1  0
  5 42  1  0
  4 39  1  0
  4 40  1  0
 32 81  1  0
 32 82  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  3 38  1  0
  7 43  1  0
  7 44  1  0
  7 45  1  0
 11 50  1  0
 11 51  1  0
 30 77  1  0
 30 78  1  0
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 18 57  1  0
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 18 59  1  0
 25 69  1  0
 25 70  1  0
 25 71  1  0
 12 52  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       0.240  -5.819  -0.197  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.045  -5.274  -0.851  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.206  -6.203  -0.443  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.913  -5.286  -2.390  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.028  -4.207  -2.935  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.316  -2.779  -2.440  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.660  -2.337  -3.078  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.785  -1.802  -2.926  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.753  -0.411  -2.262  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.610  -0.369  -0.699  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.934  -0.868   0.004  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.594  -1.959  -0.624  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.555  -1.336  -0.397  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.726  -0.918   0.101  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.107   0.497   0.329  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.198   1.575  -0.320  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.589   3.033   0.240  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.980   4.110  -0.696  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.136   3.256   0.208  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.595   4.549   0.885  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.104   4.646   2.328  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.526   5.895   2.874  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.563   4.473   2.486  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.271   4.333   4.007  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.809   5.739   2.030  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.128   3.153   1.739  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.348   2.757   1.919  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.683   1.369   1.343  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.328   1.175  -0.167  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.270   2.107  -0.986  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.364  -2.778  -0.883  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.355  -3.841  -0.348  0.00  0.00           C+0
HETATM   33  H   UNK     0       0.424  -6.856  -0.502  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.160  -5.807   0.896  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.129  -5.242  -0.467  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.029  -7.230  -0.783  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.330  -6.227   0.645  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.155  -5.869  -0.878  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.558  -6.268  -2.727  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.901  -5.157  -2.847  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.008  -4.240  -4.032  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.057  -4.459  -2.648  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.500  -2.965  -2.769  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.604  -2.394  -4.172  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.921  -1.305  -2.826  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.772  -2.251  -2.778  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.707  -1.666  -4.014  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.672   0.101  -2.571  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.074   0.153  -2.712  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.721  -1.168   1.037  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.682  -0.072   0.034  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.352  -2.196  -0.064  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.533  -1.622   0.285  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.205   0.626   1.410  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.114   0.603  -0.094  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.432   1.567  -1.395  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.900   3.743  -1.725  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.003   4.452  -0.370  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.591   5.011  -0.777  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.496   3.237  -0.828  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.655   2.448   0.732  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.299   5.438   0.320  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.693   4.580   0.880  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.606   3.862   2.911  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.494   5.940   2.794  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.697   3.407   4.410  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.196   4.331   4.216  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.700   5.165   4.576  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.999   6.578   2.710  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.112   6.081   1.040  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.275   5.584   2.022  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.679   2.374   2.285  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.010   3.515   1.493  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.597   2.717   2.986  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.755   1.219   1.510  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.173   0.609   1.947  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.444   3.077  -0.525  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.275   1.684  -1.089  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.885   2.280  -1.996  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.606  -3.106  -0.502  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.380  -3.585  -0.641  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.340  -3.829   0.750  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    4   32    1    3                                             
CONECT    3    2   36   37   38                                             
CONECT    4    5    2   39   40                                             
CONECT    5    6    4   41   42                                             
CONECT    6    8   31    5    7                                             
CONECT    7    6   43   44   45                                             
CONECT    8    9    6   46   47                                             
CONECT    9   10    8   48   49                                             
CONECT   10   13   29    9   11                                             
CONECT   11   10   12   50   51                                             
CONECT   12   11   52                                                       
CONECT   13   10   31   14                                                  
CONECT   14   13   15   53                                                  
CONECT   15   16   14   54   55                                             
CONECT   16   15   17   29   56                                             
CONECT   17   16   19   26   18                                             
CONECT   18   17   57   58   59                                             
CONECT   19   20   17   60   61                                             
CONECT   20   19   21   62   63                                             
CONECT   21   23   22   20   64                                             
CONECT   22   21   65                                                       
CONECT   23   21   26   24   25                                             
CONECT   24   23   66   67   68                                             
CONECT   25   23   69   70   71                                             
CONECT   26   27   23   17   72                                             
CONECT   27   26   28   73   74                                             
CONECT   28   27   29   75   76                                             
CONECT   29   10   28   16   30                                             
CONECT   30   29   77   78   79                                             
CONECT   31   13    6   32   80                                             
CONECT   32   31    2   81   82                                             
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    3                                                            
CONECT   37    3                                                            
CONECT   38    3                                                            
CONECT   39    4                                                            
CONECT   40    4                                                            
CONECT   41    5                                                            
CONECT   42    5                                                            
CONECT   43    7                                                            
CONECT   44    7                                                            
CONECT   45    7                                                            
CONECT   46    8                                                            
CONECT   47    8                                                            
CONECT   48    9                                                            
CONECT   49    9                                                            
CONECT   50   11                                                            
CONECT   51   11                                                            
CONECT   52   12                                                            
CONECT   53   14                                                            
CONECT   54   15                                                            
CONECT   55   15                                                            
CONECT   56   16                                                            
CONECT   57   18                                                            
CONECT   58   18                                                            
CONECT   59   18                                                            
CONECT   60   19                                                            
CONECT   61   19                                                            
CONECT   62   20                                                            
CONECT   63   20                                                            
CONECT   64   21                                                            
CONECT   65   22                                                            
CONECT   66   24                                                            
CONECT   67   24                                                            
CONECT   68   24                                                            
CONECT   69   25                                                            
CONECT   70   25                                                            
CONECT   71   25                                                            
CONECT   72   26                                                            
CONECT   73   27                                                            
CONECT   74   27                                                            
CONECT   75   28                                                            
CONECT   76   28                                                            
CONECT   77   30                                                            
CONECT   78   30                                                            
CONECT   79   30                                                            
CONECT   80   31                                                            
CONECT   81   32                                                            
CONECT   82   32                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  172    0
END

RDKit          3D

82 86  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₅₀O₂

Average Mass

442.7280 Da

Monoisotopic Mass

442.38108 Da

IUPAC Name

(3S,4aR,6aR,6bR,8aR,12aS,14aS,14bR)-6b-(hydroxymethyl)-4,4,6a,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-ol

Traditional Name

(3S,4aR,6aR,6bR,8aR,12aS,14aS,14bR)-6b-(hydroxymethyl)-4,4,6a,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]12C(=C([H])C([H])([H])[C@@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]13C([H])([H])[H])[C@@]1([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])C([H])([H])C2([H])[H]

InChI Identifier

InChI=1S/C30H50O2/c1-25(2)14-15-27(5)16-17-30(19-31)20(21(27)18-25)8-9-23-28(6)12-11-24(32)26(3,4)22(28)10-13-29(23,30)7/h8,21-24,31-32H,9-19H2,1-7H3/t21-,22+,23+,24+,27-,28+,29-,30+/m1/s1

InChI Key

VKFYBVXBUHHZMW-IZOCJWHRSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Plumeria obtusa	JEOL database	Siddiqui, B. S., et al, Phytochemistry 65, 2077 (2004)

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	6.66	ALOGPS
logP	6.12	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	19.49	ChemAxon
pKa (Strongest Basic)	-0.52	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	133.68 m³·mol⁻¹	ChemAxon
Polarizability	54.8 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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

Siddiqui, B. S., et al. (2004). Siddiqui, B. S., et al, Phytochemistry 65, 2077 (2004). Phytochem..

Showing NP-Card for champalinol (NP0027691)

MOL for NP0027691 (champalinol)

3D MOL for NP0027691 (champalinol)

3D SDF for NP0027691 (champalinol)

3D-SDF for NP0027691 (champalinol)

PDB for NP0027691 (champalinol)

3D PDB for NP0027691 (champalinol)

SMILES for NP0027691 (champalinol)

INCHI for NP0027691 (champalinol)

Structure for NP0027691 (champalinol)

3D Structure for NP0027691 (champalinol)