NP-MRD: Showing NP-Card for klymollin S (NP0043645)

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Record Information

Version

2.0

Created at

2021-06-21 00:59:35 UTC

Updated at

2021-06-30 00:19:26 UTC

NP-MRD ID

NP0043645

Secondary Accession Numbers

None

Natural Product Identification

Common Name

klymollin S

Provided By

JEOL Database JEOL Logo

Description

CHEMBL2426318 belongs to the class of organic compounds known as eunicellane and asbestinane diterpenoids. These are diterpenoids with a structure based on either the eunicellane (5,14-cyclocembrane) or the asbestinane skeleton. klymollin S is found in Klyxum molle. It was first documented in 2013 (Lin, M. -C., et al.). Based on a literature review very few articles have been published on CHEMBL2426318.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102593D          

 61 63  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306212102593D          

 61 63  0  0  0  0            999 V2000
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   -2.5215   -2.1223   -0.7959 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4090   -3.5636   -0.2907 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5583   -3.8164    0.5210 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2289   -4.8790    2.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0432   -4.0377   -1.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9064   -4.5273    0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8878   -2.5261   -0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5469    0.2802    1.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7336   -0.0737   -0.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5819    2.1549   -0.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1313    2.3340    2.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9834    3.7264    1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8704    2.5328    2.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5865    3.4805   -0.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9209    1.8858   -1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5247    2.3107    0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4174    0.2381    1.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1684    0.2926    2.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2088   -1.9134    2.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8453   -1.8912    0.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9320   -3.3097    3.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7369   -3.2454    3.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0560   -1.9518    1.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0379    0.8666   -1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6866    0.1246   -2.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1802    3.4039    2.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8817    2.3492    3.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5361    3.6100    1.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2942   -0.6763    0.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8964   -1.4405    1.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5350   -1.9782   -1.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8657   -2.0077   -1.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5024   -4.2226   -1.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6329   -4.7826    0.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  8  1  0  0  0  0
 24 25  1  0  0  0  0
  8  7  1  0  0  0  0
 13 14  1  0  0  0  0
  7  6  1  0  0  0  0
  6 33  1  6  0  0  0
  6  5  1  0  0  0  0
 18 19  1  0  0  0  0
  5  4  1  0  0  0  0
 26 27  1  0  0  0  0
  4 17  1  0  0  0  0
 17 49  1  1  0  0  0
 17 15  1  0  0  0  0
  7 34  1  1  0  0  0
  4  3  1  0  0  0  0
  8  9  1  0  0  0  0
 17  7  1  0  0  0  0
 15 16  2  3  0  0  0
  6 18  1  0  0  0  0
 18 20  1  1  0  0  0
 20 21  1  0  0  0  0
  3  2  1  0  0  0  0
 21 22  1  0  0  0  0
 13 12  1  0  0  0  0
  4 32  1  6  0  0  0
  2 26  1  0  0  0  0
 21 23  2  0  0  0  0
 26 25  1  0  0  0  0
  9 10  1  0  0  0  0
 13 15  1  0  0  0  0
  2  1  2  3  0  0  0
 18 24  1  0  0  0  0
  9 11  1  0  0  0  0
 13 45  1  1  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
  8 35  1  6  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
 26 60  1  6  0  0  0
 24 56  1  0  0  0  0
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 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 14 46  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 27 61  1  0  0  0  0
  9 36  1  6  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043645

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C(=C([H])[H])[C@]2([H])[C@]3([H])O[C@]([H])([C@]2([H])[C@]([H])(C1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@](OC(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C(=C([H])[H])C3([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H34O5/c1-11(2)15-10-17(25)13(4)19-18-9-12(3)16(24)7-8-22(6,27-14(5)23)21(26-18)20(15)19/h11,15-21,24-25H,3-4,7-10H2,1-2,5-6H3/t15-,16+,17+,18-,19-,20-,21-,22-/m1/s1

> <INCHI_KEY>
XIPCRMWPXWHXFY-ZQFPTXTCSA-N

> <FORMULA>
C22H34O5

> <MOLECULAR_WEIGHT>
378.509

> <EXACT_MASS>
378.240624195

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
41.86141477331728

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,4S,6R,7R,8R,9R,12S)-4,12-dihydroxy-9-methyl-3,13-dimethylidene-6-(propan-2-yl)-15-oxatricyclo[6.6.1.0^{2,7}]pentadecan-9-yl acetate

> <ALOGPS_LOGP>
1.78

> <JCHEM_LOGP>
2.0718400143333326

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.919069298646505

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.31690898402804

> <JCHEM_PKA_STRONGEST_BASIC>
-2.963004530932256

> <JCHEM_POLAR_SURFACE_AREA>
75.99

> <JCHEM_REFRACTIVITY>
102.7145

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4S,6R,7R,8R,9R,12S)-4,12-dihydroxy-6-isopropyl-9-methyl-3,13-dimethylidene-15-oxatricyclo[6.6.1.0^{2,7}]pentadecan-9-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 61 63  0  0  0  0  0  0  0  0999 V2000
   -1.1455   -4.5469    1.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1343   -3.9574    0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1987   -3.7801   -0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8929   -2.4022   -0.1925 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2337   -1.4587   -1.0583 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0860   -0.1971   -0.3841 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9781   -0.2608    0.8799 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3993    0.3323    0.5943 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3737    1.8902    0.4389 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0736    2.6537    1.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6799    2.4163   -0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4215   -0.1305    1.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4891   -1.6513    1.7803 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9519   -2.2371    0.5737 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1266   -2.1998    2.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9211   -2.9592    3.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9857   -1.7600    1.1982 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4342    0.1720   -0.1870 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9491    0.7556   -1.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4433    1.2189    0.8346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5729    1.8962    1.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2646    2.8775    2.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6779    1.7573    0.6637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3015   -1.0331    0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5215   -2.1223   -0.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4090   -3.5636   -0.2907 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5583   -3.8164    0.5210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0604   -4.7125    2.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2289   -4.8790    2.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9064   -4.5273    0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8878   -2.5261   -0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4969    0.5496   -1.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5469    0.2802    1.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7336   -0.0737   -0.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5819    2.1549   -0.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1313    2.3340    2.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9834    3.7264    1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8704    2.5328    2.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5865    3.4805   -0.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9209    1.8858   -1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5247    2.3107    0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4174    0.2381    1.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1684    0.2926    2.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2088   -1.9134    2.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8453   -1.8912    0.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9320   -3.3097    3.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7369   -3.2454    3.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0560   -1.9518    1.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5289    1.7530   -1.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0379    0.8666   -1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6866    0.1246   -2.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1802    3.4039    2.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8817    2.3492    3.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5361    3.6100    1.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2942   -0.6763    0.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8964   -1.4405    1.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5350   -1.9782   -1.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8657   -2.0077   -1.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5024   -4.2226   -1.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6329   -4.7826    0.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  8  1  0
 24 25  1  0
  8  7  1  0
 13 14  1  0
  7  6  1  0
  6 33  1  6
  6  5  1  0
 18 19  1  0
  5  4  1  0
 26 27  1  0
  4 17  1  0
 17 49  1  1
 17 15  1  0
  7 34  1  1
  4  3  1  0
  8  9  1  0
 17  7  1  0
 15 16  2  3
  6 18  1  0
 18 20  1  1
 20 21  1  0
  3  2  1  0
 21 22  1  0
 13 12  1  0
  4 32  1  6
  2 26  1  0
 21 23  2  0
 26 25  1  0
  9 10  1  0
 13 15  1  0
  2  1  2  3
 18 24  1  0
  9 11  1  0
 13 45  1  1
 12 43  1  0
 12 44  1  0
  8 35  1  6
  3 30  1  0
  3 31  1  0
 26 60  1  6
 24 56  1  0
 24 57  1  0
 25 58  1  0
 25 59  1  0
 14 46  1  0
 19 50  1  0
 19 51  1  0
 19 52  1  0
 27 61  1  0
  9 36  1  6
 16 47  1  0
 16 48  1  0
 22 53  1  0
 22 54  1  0
 22 55  1  0
 10 37  1  0
 10 38  1  0
 10 39  1  0
  1 28  1  0
  1 29  1  0
 11 40  1  0
 11 41  1  0
 11 42  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.145  -4.547   1.661  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.134  -3.957   0.448  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.199  -3.780  -0.276  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.893  -2.402  -0.193  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.234  -1.459  -1.058  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.086  -0.197  -0.384  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.978  -0.261   0.880  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.399   0.332   0.594  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.374   1.890   0.439  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.074   2.654   1.733  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.680   2.416  -0.170  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.422  -0.131   1.655  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.489  -1.651   1.780  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.952  -2.237   0.574  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.127  -2.200   2.092  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.921  -2.959   3.184  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.986  -1.760   1.198  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.434   0.172  -0.187  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.949   0.756  -1.523  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.443   1.219   0.835  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.573   1.896   1.164  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.265   2.878   2.254  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.678   1.757   0.664  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.301  -1.033   0.270  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.522  -2.122  -0.796  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.409  -3.564  -0.291  0.00  0.00           C+0
HETATM   27  O   UNK     0      -3.558  -3.816   0.521  0.00  0.00           O+0
HETATM   28  H   UNK     0      -2.060  -4.713   2.220  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.229  -4.879   2.137  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.043  -4.038  -1.332  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.906  -4.527   0.108  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.888  -2.526  -0.631  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.497   0.550  -1.071  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.547   0.280   1.727  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.734  -0.074  -0.372  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.582   2.155  -0.271  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.131   2.334   2.185  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.983   3.726   1.527  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.870   2.533   2.473  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.587   3.481  -0.413  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.921   1.886  -1.097  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.525   2.311   0.518  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.417   0.238   1.386  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.168   0.293   2.635  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.209  -1.913   2.565  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.845  -1.891   0.411  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.932  -3.310   3.458  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.737  -3.245   3.841  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.056  -1.952   1.742  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.529   1.753  -1.696  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.038   0.867  -1.525  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.687   0.125  -2.377  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.180   3.404   2.538  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.882   2.349   3.131  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.536   3.610   1.898  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.294  -0.676   0.571  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.896  -1.440   1.199  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.535  -1.978  -1.197  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.866  -2.008  -1.661  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.502  -4.223  -1.164  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.633  -4.783   0.592  0.00  0.00           H+0
CONECT    1    2   28   29                                                  
CONECT    2    3   26    1                                                  
CONECT    3    4    2   30   31                                             
CONECT    4    5   17    3   32                                             
CONECT    5    6    4                                                       
CONECT    6    7   33    5   18                                             
CONECT    7    8    6   34   17                                             
CONECT    8   12    7    9   35                                             
CONECT    9    8   10   11   36                                             
CONECT   10    9   37   38   39                                             
CONECT   11    9   40   41   42                                             
CONECT   12    8   13   43   44                                             
CONECT   13   14   12   15   45                                             
CONECT   14   13   46                                                       
CONECT   15   17   16   13                                                  
CONECT   16   15   47   48                                                  
CONECT   17    4   49   15    7                                             
CONECT   18   19    6   20   24                                             
CONECT   19   18   50   51   52                                             
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21   53   54   55                                             
CONECT   23   21                                                            
CONECT   24   25   18   56   57                                             
CONECT   25   24   26   58   59                                             
CONECT   26   27    2   25   60                                             
CONECT   27   26   61                                                       
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    3                                                            
CONECT   31    3                                                            
CONECT   32    4                                                            
CONECT   33    6                                                            
CONECT   34    7                                                            
CONECT   35    8                                                            
CONECT   36    9                                                            
CONECT   37   10                                                            
CONECT   38   10                                                            
CONECT   39   10                                                            
CONECT   40   11                                                            
CONECT   41   11                                                            
CONECT   42   11                                                            
CONECT   43   12                                                            
CONECT   44   12                                                            
CONECT   45   13                                                            
CONECT   46   14                                                            
CONECT   47   16                                                            
CONECT   48   16                                                            
CONECT   49   17                                                            
CONECT   50   19                                                            
CONECT   51   19                                                            
CONECT   52   19                                                            
CONECT   53   22                                                            
CONECT   54   22                                                            
CONECT   55   22                                                            
CONECT   56   24                                                            
CONECT   57   24                                                            
CONECT   58   25                                                            
CONECT   59   25                                                            
CONECT   60   26                                                            
CONECT   61   27                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  126    0
END

RDKit          3D

61 63  0  0  0  0  0  0  0  0999 V2000
   -1.1455   -4.5469    1.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1343   -3.9574    0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1987   -3.7801   -0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8929   -2.4022   -0.1925 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2337   -1.4587   -1.0583 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0860   -0.1971   -0.3841 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9781   -0.2608    0.8799 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3993    0.3323    0.5943 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3737    1.8902    0.4389 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0736    2.6537    1.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6799    2.4163   -0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4215   -0.1305    1.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4891   -1.6513    1.7803 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9519   -2.2371    0.5737 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1266   -2.1998    2.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9211   -2.9592    3.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9857   -1.7600    1.1982 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4342    0.1720   -0.1870 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9491    0.7556   -1.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4433    1.2189    0.8346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5729    1.8962    1.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2646    2.8775    2.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6779    1.7573    0.6637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3015   -1.0331    0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5215   -2.1223   -0.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4090   -3.5636   -0.2907 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5583   -3.8164    0.5210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0604   -4.7125    2.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2289   -4.8790    2.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0432   -4.0377   -1.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9064   -4.5273    0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8878   -2.5261   -0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4969    0.5496   -1.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5469    0.2802    1.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7336   -0.0737   -0.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5819    2.1549   -0.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1313    2.3340    2.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9834    3.7264    1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8704    2.5328    2.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5865    3.4805   -0.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9209    1.8858   -1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5247    2.3107    0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4174    0.2381    1.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1684    0.2926    2.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2088   -1.9134    2.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8453   -1.8912    0.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9320   -3.3097    3.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7369   -3.2454    3.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0560   -1.9518    1.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5289    1.7530   -1.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0379    0.8666   -1.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6866    0.1246   -2.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1802    3.4039    2.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8817    2.3492    3.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5361    3.6100    1.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2942   -0.6763    0.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8964   -1.4405    1.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5350   -1.9782   -1.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8657   -2.0077   -1.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5024   -4.2226   -1.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6329   -4.7826    0.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  8  1  0
 24 25  1  0
  8  7  1  0
 13 14  1  0
  7  6  1  0
  6 33  1  6
  6  5  1  0
 18 19  1  0
  5  4  1  0
 26 27  1  0
  4 17  1  0
 17 49  1  1
 17 15  1  0
  7 34  1  1
  4  3  1  0
  8  9  1  0
 17  7  1  0
 15 16  2  3
  6 18  1  0
 18 20  1  1
 20 21  1  0
  3  2  1  0
 21 22  1  0
 13 12  1  0
  4 32  1  6
  2 26  1  0
 21 23  2  0
 26 25  1  0
  9 10  1  0
 13 15  1  0
  2  1  2  3
 18 24  1  0
  9 11  1  0
 13 45  1  1
 12 43  1  0
 12 44  1  0
  8 35  1  6
  3 30  1  0
  3 31  1  0
 26 60  1  6
 24 56  1  0
 24 57  1  0
 25 58  1  0
 25 59  1  0
 14 46  1  0
 19 50  1  0
 19 51  1  0
 19 52  1  0
 27 61  1  0
  9 36  1  6
 16 47  1  0
 16 48  1  0
 22 53  1  0
 22 54  1  0
 22 55  1  0
 10 37  1  0
 10 38  1  0
 10 39  1  0
  1 28  1  0
  1 29  1  0
 11 40  1  0
 11 41  1  0
 11 42  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₃₄O₅

Average Mass

378.5090 Da

Monoisotopic Mass

378.24062 Da

IUPAC Name

(1R,2R,4S,6R,7R,8R,9R,12S)-4,12-dihydroxy-9-methyl-3,13-dimethylidene-6-(propan-2-yl)-15-oxatricyclo[6.6.1.0^{2,7}]pentadecan-9-yl acetate

Traditional Name

(1R,2R,4S,6R,7R,8R,9R,12S)-4,12-dihydroxy-6-isopropyl-9-methyl-3,13-dimethylidene-15-oxatricyclo[6.6.1.0^{2,7}]pentadecan-9-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C(=C([H])[H])[C@]2([H])[C@]3([H])O[C@]([H])([C@]2([H])[C@]([H])(C1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@](OC(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C(=C([H])[H])C3([H])[H]

InChI Identifier

InChI=1S/C22H34O5/c1-11(2)15-10-17(25)13(4)19-18-9-12(3)16(24)7-8-22(6,27-14(5)23)21(26-18)20(15)19/h11,15-21,24-25H,3-4,7-10H2,1-2,5-6H3/t15-,16+,17+,18-,19-,20-,21-,22-/m1/s1

InChI Key

XIPCRMWPXWHXFY-ZQFPTXTCSA-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
Klyxum molle	JEOL database	Lin, M. -C., et al, J. Nat. Prod. 76, 1661 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as eunicellane and asbestinane diterpenoids. These are diterpenoids with a structure based on either the eunicellane (5,14-cyclocembrane) or the asbestinane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Eunicellane and asbestinane diterpenoids

Alternative Parents

Substituents

Cladiellane diterpenoid
Eunicellane-type diterpenoid
Cyclic alcohol
Tetrahydrofuran
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Carbonyl group
Hydrocarbon derivative
Alcohol
Organooxygen compound
Organic oxygen compound
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.78	ALOGPS
logP	2.07	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	14.32	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	102.71 m³·mol⁻¹	ChemAxon
Polarizability	41.86 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29784945

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73346222

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lin, M. -C., et al. (2013). Lin, M. -C., et al, J. Nat. Prod. 76, 1661 (2013). J. Nat. Prod..

Showing NP-Card for klymollin S (NP0043645)

MOL for NP0043645 (klymollin S)

3D MOL for NP0043645 (klymollin S)

3D SDF for NP0043645 (klymollin S)

3D-SDF for NP0043645 (klymollin S)

PDB for NP0043645 (klymollin S)

3D PDB for NP0043645 (klymollin S)

SMILES for NP0043645 (klymollin S)

INCHI for NP0043645 (klymollin S)

Structure for NP0043645 (klymollin S)

3D Structure for NP0043645 (klymollin S)