NP-MRD: Showing NP-Card for klymollin L (NP0043639)

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Record Information

Version

1.0

Created at

2021-06-21 00:59:20 UTC

Updated at

2021-06-30 00:19:26 UTC

NP-MRD ID

NP0043639

Secondary Accession Numbers

None

Natural Product Identification

Common Name

klymollin L

Provided By

JEOL Database JEOL Logo

Description

CHEMBL2426311 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 L is found in Klyxum molle. It was first documented in 2002 (PMID: 33651529). Based on a literature review very few articles have been published on CHEMBL2426311 (PMID: 33079503) (PMID: 26389513) (PMID: 26389498) (PMID: 26389454) (PMID: 26389451) (PMID: 26389436).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102593D          

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M  END

     RDKit          3D

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 23 65  1  0
 17 56  1  0
 19 58  1  0
  8 41  1  1
 32 71  1  0
 32 72  1  0
 31 70  1  0
 26 66  1  0
 26 67  1  0
 26 68  1  0
  9 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 10 47  1  0
 16 53  1  0
 16 54  1  0
 16 55  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
M  END


  Mrv1652306212102593D          

 72 74  0  0  0  0            999 V2000
   -2.6955   -4.2068   -1.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2716   -2.9798   -2.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6938   -2.9817   -3.7888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6018   -1.8622   -2.0052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2232   -0.6002   -2.6003 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1644    0.4649   -2.0330 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9796    0.6880   -0.5158 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9961    1.7399    0.0377 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9481    3.0972   -0.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4349    1.2063    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4904    1.0251   -0.1496 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5055    0.0613   -0.8122 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4799   -1.1329    0.1607 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9101   -1.7842    0.2612 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3050   -2.4265    1.6020 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7353   -2.9855    1.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4585   -3.5770    1.8015 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1712   -1.5242    2.8721 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7169   -2.2813    3.9835 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8791   -0.1604    2.8577 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3845    0.9940    1.9599 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0648    1.5750    2.0908 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3848    1.6792    3.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0687    2.9247    1.5318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9453    3.8245    1.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5087    5.1295    1.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0601    3.6131    2.0515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2024    0.7739    1.3516 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9175   -0.6254    1.4306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7406   -0.2374   -2.3121 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1447   -1.3100   -2.6697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2839    1.0071   -3.1259 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4824    0.8128   -4.8908 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1323   -4.2854   -1.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7692   -4.1672   -1.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1938    0.1410   -2.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7679    1.9186    1.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3281    3.0353   -1.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9347    3.5041   -0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4776    0.5437   -0.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2030   -1.9061   -0.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6899   -1.0682   -0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9516   -2.5535   -0.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946   -3.6701    0.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0344   -3.5778    2.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4706   -2.1894    1.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6595   -3.8825    2.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1248   -1.4157    3.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4888   -1.7980    4.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9385   -0.3284    2.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9120    0.2142    3.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0685    1.8278    2.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6221    0.7954    0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3512    2.1540    3.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3634    2.2945    4.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4229    0.6970    4.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3094    5.8656    1.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3008    5.0009   -0.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3769    5.4974    1.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1197    0.9267    1.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1897   -1.7176   -3.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8240    1.9134   -2.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7854    1.1882   -2.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0  0  0  0
 22 23  1  0  0  0  0
 29 13  1  0  0  0  0
 15 17  1  1  0  0  0
 13 12  1  0  0  0  0
 18 19  1  0  0  0  0
 12 30  1  0  0  0  0
 12 49  1  6  0  0  0
 13 14  1  0  0  0  0
 11 48  1  6  0  0  0
 12 11  1  0  0  0  0
  7  8  1  0  0  0  0
 28 22  1  0  0  0  0
 30 32  1  0  0  0  0
 22 24  1  6  0  0  0
 14 15  1  0  0  0  0
 30 31  1  6  0  0  0
  5  6  1  0  0  0  0
 32 33  1  0  0  0  0
 15 18  1  0  0  0  0
  4  2  1  0  0  0  0
 18 20  1  0  0  0  0
 24 25  1  0  0  0  0
  5 30  1  0  0  0  0
 25 26  1  0  0  0  0
 22 21  1  0  0  0  0
 13 50  1  6  0  0  0
  6  7  1  0  0  0  0
  2  3  2  0  0  0  0
 21 20  1  0  0  0  0
 25 27  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  5  4  1  0  0  0  0
  8 10  1  0  0  0  0
 11 28  1  0  0  0  0
 15 16  1  0  0  0  0
 28 69  1  1  0  0  0
  2  1  1  0  0  0  0
  5 37  1  6  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  7 40  1  1  0  0  0
 14 51  1  0  0  0  0
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 18 57  1  1  0  0  0
 21 61  1  0  0  0  0
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 20 60  1  0  0  0  0
 23 63  1  0  0  0  0
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 23 65  1  0  0  0  0
 17 56  1  0  0  0  0
 19 58  1  0  0  0  0
  8 41  1  1  0  0  0
 32 71  1  0  0  0  0
 32 72  1  0  0  0  0
 31 70  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
  9 42  1  0  0  0  0
  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
 10 45  1  0  0  0  0
 10 46  1  0  0  0  0
 10 47  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043639

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@](OC(=O)C([H])([H])[H])(C([H])([H])[H])[C@]2([H])O[C@]([H])(C([H])([H])[C@@]1(O[H])C([H])([H])[H])[C@]1([H])[C@@]2([H])[C@]([H])(C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]1(O[H])C([H])([H])Cl)C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H39ClO8/c1-12(2)15-9-18(31-13(3)26)24(30,11-25)20-16-10-22(5,29)17(28)7-8-23(6,33-14(4)27)21(32-16)19(15)20/h12,15-21,28-30H,7-11H2,1-6H3/t15-,16-,17+,18+,19-,20-,21-,22+,23-,24+/m1/s1

> <INCHI_KEY>
IZLRRCOTCDWUDQ-URGNOXPSSA-N

> <FORMULA>
C24H39ClO8

> <MOLECULAR_WEIGHT>
491.02

> <EXACT_MASS>
490.2333459

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
50.9313424228381

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.00

> <JCHEM_LOGP>
1.010194667

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.742273881325296

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.752671481312735

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2349107161164357

> <JCHEM_POLAR_SURFACE_AREA>
122.52000000000001

> <JCHEM_REFRACTIVITY>
119.97349999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 72 74  0  0  0  0  0  0  0  0999 V2000
   -2.6955   -4.2068   -1.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2716   -2.9798   -2.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6938   -2.9817   -3.7888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6018   -1.8622   -2.0052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2232   -0.6002   -2.6003 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1644    0.4649   -2.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9796    0.6880   -0.5158 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9961    1.7399    0.0377 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9481    3.0972   -0.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4349    1.2063    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4904    1.0251   -0.1496 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5055    0.0613   -0.8122 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4799   -1.1329    0.1607 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9101   -1.7842    0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3050   -2.4265    1.6020 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7353   -2.9855    1.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4585   -3.5770    1.8015 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3845    0.9940    1.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648    1.5750    2.0908 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3848    1.6792    3.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0687    2.9247    1.5318 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4824    0.8128   -4.8908 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5009    0.2343    0.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2030   -1.9061   -0.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7946   -3.6701    0.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0344   -3.5778    2.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4706   -2.1894    1.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6595   -3.8825    2.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1248   -1.4157    3.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4888   -1.7980    4.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9385   -0.3284    2.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9120    0.2142    3.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0685    1.8278    2.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6221    0.7954    0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3512    2.1540    3.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3634    2.2945    4.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4229    0.6970    4.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3094    5.8656    1.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3008    5.0009   -0.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3769    5.4974    1.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1197    0.9267    1.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1897   -1.7176   -3.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8240    1.9134   -2.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7854    1.1882   -2.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0
 22 23  1  0
 29 13  1  0
 15 17  1  1
 13 12  1  0
 18 19  1  0
 12 30  1  0
 12 49  1  6
 13 14  1  0
 11 48  1  6
 12 11  1  0
  7  8  1  0
 28 22  1  0
 30 32  1  0
 22 24  1  6
 14 15  1  0
 30 31  1  6
  5  6  1  0
 32 33  1  0
 15 18  1  0
  4  2  1  0
 18 20  1  0
 24 25  1  0
  5 30  1  0
 25 26  1  0
 22 21  1  0
 13 50  1  6
  6  7  1  0
  2  3  2  0
 21 20  1  0
 25 27  2  0
  7 11  1  0
  8  9  1  0
  5  4  1  0
  8 10  1  0
 11 28  1  0
 15 16  1  0
 28 69  1  1
  2  1  1  0
  5 37  1  6
  6 38  1  0
  6 39  1  0
  7 40  1  1
 14 51  1  0
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 18 57  1  1
 21 61  1  0
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 20 59  1  0
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 17 56  1  0
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  8 41  1  1
 32 71  1  0
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 26 66  1  0
 26 67  1  0
 26 68  1  0
  9 42  1  0
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  9 44  1  0
 10 45  1  0
 10 46  1  0
 10 47  1  0
 16 53  1  0
 16 54  1  0
 16 55  1  0
  1 34  1  0
  1 35  1  0
  1 36  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      -2.696  -4.207  -1.964  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.272  -2.980  -2.710  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.694  -2.982  -3.789  0.00  0.00           O+0
HETATM    4  O   UNK     0      -2.602  -1.862  -2.005  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.223  -0.600  -2.600  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.164   0.465  -2.033  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.980   0.688  -0.516  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.996   1.740   0.038  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.948   3.097  -0.672  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.435   1.206   0.011  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.490   1.025  -0.150  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.505   0.061  -0.812  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.480  -1.133   0.161  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.910  -1.784   0.261  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.305  -2.426   1.602  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.735  -2.986   1.453  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.459  -3.577   1.802  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.171  -1.524   2.872  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.717  -2.281   3.983  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.879  -0.160   2.858  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.385   0.994   1.960  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.065   1.575   2.091  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.385   1.679   3.601  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.069   2.925   1.532  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.945   3.825   1.602  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.509   5.130   1.011  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.060   3.613   2.051  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.202   0.774   1.352  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.918  -0.625   1.431  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.741  -0.237  -2.312  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.145  -1.310  -2.670  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.284   1.007  -3.126  0.00  0.00           C+0
HETATM   33 Cl   UNK     0      -0.482   0.813  -4.891  0.00  0.00          Cl+0
HETATM   34  H   UNK     0      -2.132  -4.285  -1.031  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.769  -4.167  -1.764  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.491  -5.090  -2.575  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.415  -0.676  -3.676  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.020   1.402  -2.579  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.194   0.141  -2.225  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.224  -0.264  -0.022  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.768   1.919   1.093  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.328   3.035  -1.696  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.572   3.824  -0.139  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.935   3.504  -0.708  0.00  0.00           H+0
HETATM   45  H   UNK     0      -5.501   0.234   0.510  0.00  0.00           H+0
HETATM   46  H   UNK     0      -6.107   1.894   0.537  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.814   1.095  -1.010  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.276   2.053  -0.448  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.478   0.544  -0.759  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.203  -1.906  -0.103  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.690  -1.068  -0.018  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.952  -2.554  -0.523  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.795  -3.670   0.598  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.034  -3.578   2.325  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.471  -2.189   1.302  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.660  -3.882   2.708  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.125  -1.416   3.161  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.489  -1.798   4.797  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.938  -0.328   2.621  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.912   0.214   3.890  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.068   1.828   2.189  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.622   0.795   0.916  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.351   2.154   3.792  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.363   2.295   4.114  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.423   0.697   4.080  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.309   5.866   1.127  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.301   5.001  -0.054  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.377   5.497   1.535  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.120   0.927   1.927  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.190  -1.718  -3.499  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.824   1.913  -2.840  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.785   1.188  -2.973  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    4    3    1                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    6   30    4   37                                             
CONECT    6    5    7   38   39                                             
CONECT    7    8    6   11   40                                             
CONECT    8    7    9   10   41                                             
CONECT    9    8   42   43   44                                             
CONECT   10    8   45   46   47                                             
CONECT   11   48   12    7   28                                             
CONECT   12   13   30   49   11                                             
CONECT   13   29   12   14   50                                             
CONECT   14   13   15   51   52                                             
CONECT   15   17   14   18   16                                             
CONECT   16   15   53   54   55                                             
CONECT   17   15   56                                                       
CONECT   18   19   15   20   57                                             
CONECT   19   18   58                                                       
CONECT   20   18   21   59   60                                             
CONECT   21   22   20   61   62                                             
CONECT   22   23   28   24   21                                             
CONECT   23   22   63   64   65                                             
CONECT   24   22   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25   66   67   68                                             
CONECT   27   25                                                            
CONECT   28   29   22   11   69                                             
CONECT   29   28   13                                                       
CONECT   30   12   32   31    5                                             
CONECT   31   30   70                                                       
CONECT   32   30   33   71   72                                             
CONECT   33   32                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    5                                                            
CONECT   38    6                                                            
CONECT   39    6                                                            
CONECT   40    7                                                            
CONECT   41    8                                                            
CONECT   42    9                                                            
CONECT   43    9                                                            
CONECT   44    9                                                            
CONECT   45   10                                                            
CONECT   46   10                                                            
CONECT   47   10                                                            
CONECT   48   11                                                            
CONECT   49   12                                                            
CONECT   50   13                                                            
CONECT   51   14                                                            
CONECT   52   14                                                            
CONECT   53   16                                                            
CONECT   54   16                                                            
CONECT   55   16                                                            
CONECT   56   17                                                            
CONECT   57   18                                                            
CONECT   58   19                                                            
CONECT   59   20                                                            
CONECT   60   20                                                            
CONECT   61   21                                                            
CONECT   62   21                                                            
CONECT   63   23                                                            
CONECT   64   23                                                            
CONECT   65   23                                                            
CONECT   66   26                                                            
CONECT   67   26                                                            
CONECT   68   26                                                            
CONECT   69   28                                                            
CONECT   70   31                                                            
CONECT   71   32                                                            
CONECT   72   32                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  148    0
END

RDKit          3D

72 74  0  0  0  0  0  0  0  0999 V2000
   -2.6955   -4.2068   -1.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2716   -2.9798   -2.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2232   -0.6002   -2.6003 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1644    0.4649   -2.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9796    0.6880   -0.5158 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9961    1.7399    0.0377 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9481    3.0972   -0.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4349    1.2063    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4904    1.0251   -0.1496 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5055    0.0613   -0.8122 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4799   -1.1329    0.1607 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9101   -1.7842    0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3050   -2.4265    1.6020 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.0648    1.5750    2.0908 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0687    2.9247    1.5318 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7406   -0.2374   -2.3121 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1447   -1.3100   -2.6697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2839    1.0071   -3.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4824    0.8128   -4.8908 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1323   -4.2854   -1.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4907   -5.0904   -2.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0197    1.4024   -2.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1938    0.1410   -2.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2241   -0.2638   -0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7679    1.9186    1.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3281    3.0353   -1.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5723    3.8238   -0.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9347    3.5041   -0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5009    0.2343    0.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8138    1.0952   -1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2757    2.0534   -0.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2030   -1.9061   -0.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6595   -3.8825    2.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9120    0.2142    3.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0685    1.8278    2.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6221    0.7954    0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3512    2.1540    3.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3634    2.2945    4.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4229    0.6970    4.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3094    5.8656    1.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3008    5.0009   -0.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3769    5.4974    1.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1197    0.9267    1.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1897   -1.7176   -3.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8240    1.9134   -2.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7854    1.1882   -2.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 29  1  0
 22 23  1  0
 29 13  1  0
 15 17  1  1
 13 12  1  0
 18 19  1  0
 12 30  1  0
 12 49  1  6
 13 14  1  0
 11 48  1  6
 12 11  1  0
  7  8  1  0
 28 22  1  0
 30 32  1  0
 22 24  1  6
 14 15  1  0
 30 31  1  6
  5  6  1  0
 32 33  1  0
 15 18  1  0
  4  2  1  0
 18 20  1  0
 24 25  1  0
  5 30  1  0
 25 26  1  0
 22 21  1  0
 13 50  1  6
  6  7  1  0
  2  3  2  0
 21 20  1  0
 25 27  2  0
  7 11  1  0
  8  9  1  0
  5  4  1  0
  8 10  1  0
 11 28  1  0
 15 16  1  0
 28 69  1  1
  2  1  1  0
  5 37  1  6
  6 38  1  0
  6 39  1  0
  7 40  1  1
 14 51  1  0
 14 52  1  0
 18 57  1  1
 21 61  1  0
 21 62  1  0
 20 59  1  0
 20 60  1  0
 23 63  1  0
 23 64  1  0
 23 65  1  0
 17 56  1  0
 19 58  1  0
  8 41  1  1
 32 71  1  0
 32 72  1  0
 31 70  1  0
 26 66  1  0
 26 67  1  0
 26 68  1  0
  9 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 10 47  1  0
 16 53  1  0
 16 54  1  0
 16 55  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₃₉ClO₈

Average Mass

491.0200 Da

Monoisotopic Mass

490.23335 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@](OC(=O)C([H])([H])[H])(C([H])([H])[H])[C@]2([H])O[C@]([H])(C([H])([H])[C@@]1(O[H])C([H])([H])[H])[C@]1([H])[C@@]2([H])[C@]([H])(C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]1(O[H])C([H])([H])Cl)C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C24H39ClO8/c1-12(2)15-9-18(31-13(3)26)24(30,11-25)20-16-10-22(5,29)17(28)7-8-23(6,33-14(4)27)21(32-16)19(15)20/h12,15-21,28-30H,7-11H2,1-6H3/t15-,16-,17+,18+,19-,20-,21-,22+,23-,24+/m1/s1

InChI Key

IZLRRCOTCDWUDQ-URGNOXPSSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, 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
Dicarboxylic acid or derivatives
Cyclic alcohol
Tertiary alcohol
Tetrahydrofuran
Carboxylic acid ester
Chlorohydrin
Halohydrin
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Polyol
Carboxylic acid derivative
Dialkyl ether
Ether
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Alkyl chloride
Carbonyl group
Organohalogen compound
Alkyl halide
Organochloride
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2	ALOGPS
logP	1.01	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	12.75	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	122.52 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	119.97 m³·mol⁻¹	ChemAxon
Polarizability	50.93 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	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

30771248

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73353796

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Authors unspecified: Curcumin (Curcuma, Turmeric) and Cancer (PDQ(R)): Health Professional Version. 2002. [PubMed:33651529 ]
Authors unspecified: Cancer Therapy Interactions With Foods and Dietary Supplements (PDQ(R)): Health Professional Version. 2002. [PubMed:33079503 ]
Authors unspecified: Planning the Transition to End-of-Life Care in Advanced Cancer (PDQ(R)): Health Professional Version. 2002. [PubMed:26389513 ]
Authors unspecified: Childhood Central Nervous System Germ Cell Tumors Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:26389498 ]
Authors unspecified: Childhood Acute Myeloid Leukemia/Other Myeloid Malignancies Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:26389454 ]
Authors unspecified: Cancer Prevention Overview (PDQ(R)): Health Professional Version. 2002. [PubMed:26389451 ]
Authors unspecified: Spirituality in Cancer Care (PDQ(R)): Health Professional Version. 2002. [PubMed:26389436 ]
Authors unspecified: Oral Cavity, Oropharyngeal, Hypopharyngeal, and Laryngeal Cancer Prevention (PDQ(R)): Health Professional Version. 2002. [PubMed:26389416 ]
Authors unspecified: Adjustment to Cancer: Anxiety and Distress (PDQ(R)): Health Professional Version. 2002. [PubMed:26389397 ]
Authors unspecified: Cancer Pain (PDQ(R)): Health Professional Version. 2002. [PubMed:26389387 ]
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 L (NP0043639)

MOL for NP0043639 (klymollin L)

3D MOL for NP0043639 (klymollin L)

3D SDF for NP0043639 (klymollin L)

3D-SDF for NP0043639 (klymollin L)

PDB for NP0043639 (klymollin L)

3D PDB for NP0043639 (klymollin L)

SMILES for NP0043639 (klymollin L)

INCHI for NP0043639 (klymollin L)

Structure for NP0043639 (klymollin L)

3D Structure for NP0043639 (klymollin L)