NP-MRD: Showing NP-Card for pentalinonside (NP0041730)

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Record Information

Version

2.0

Created at

2021-06-20 23:34:34 UTC

Updated at

2021-06-30 00:16:25 UTC

NP-MRD ID

NP0041730

Secondary Accession Numbers

None

Natural Product Identification

Common Name

pentalinonside

Provided By

JEOL Database JEOL Logo

Description

pentalinonside is found in Pentalinon andrieuxii. pentalinonside was first documented in 2012 (Pan, L., et al.). Based on a literature review very few articles have been published on Pentalinonside.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101343D          

 77 83  0  0  0  0            999 V2000
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   -2.6925    2.5438    7.9472 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 77 83  0  0  0  0  0  0  0  0999 V2000
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   -2.6925    2.5438    7.9472 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6333    3.0052    8.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0
  3  2  1  0
  9  8  1  0
 12 30  1  0
 30  7  1  0
  2  1  1  0
 10 11  1  1
  8  7  1  0
 18 19  1  0
 10 12  1  0
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 19 25  1  0
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 28 27  1  0
 21 19  1  0
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 34 32  1  0
 10 16  1  0
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 22 64  1  6
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 23 66  1  0
 28 68  1  0
 28 69  1  0
M  END


  Mrv1652306212101343D          

 77 83  0  0  0  0            999 V2000
   -3.9254    1.9179    8.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6925    2.5438    7.9472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3649    2.4673    6.5487 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9536    1.0562    6.1371 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4430    1.0539    4.6997 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0576   -0.2852    4.3942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6316   -0.4753    3.0402 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1984   -1.7600    3.0169 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6466   -2.1165    1.6006 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5171   -2.2544    0.5745 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3560   -3.5109    0.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4328   -1.0320    0.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8722   -0.3419   -0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5492   -0.6746   -1.7902 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9222   -2.0679   -1.9857 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1151   -2.3562   -0.8749 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8171   -3.7053   -1.1362 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4698   -3.7501   -2.5142 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4609   -3.4811   -3.6577 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3908   -4.7406   -3.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1790   -3.0152   -4.9154 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2530   -2.7014   -6.0928 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0992   -2.0636   -5.6988 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4520   -2.1606   -4.3209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3434   -2.1939   -3.4134 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5743   -1.1073   -3.6993 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6157   -1.6074   -4.5677 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6771   -0.8886   -5.9081 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9893   -1.7285   -6.8607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8338   -0.6076    2.0967 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3416    1.9436    4.5640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6804    3.3042    4.8642 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5666    4.1454    4.6197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2072    3.4509    6.3024 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1679    3.2021    7.2600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8543    0.8331    8.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7394    2.3123    7.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1460    2.1369    9.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2306    2.7924    5.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1797    0.6782    6.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7904    0.3550    6.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2494    1.3626    4.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0094    0.3566    2.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3687   -2.5866    3.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0786   -1.6345    3.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3446   -1.3383    1.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244   -3.0468    1.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1194   -3.7050    0.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8810   -3.4181    1.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8853    0.1149   -2.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4720   -0.6121   -2.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7343   -2.8030   -1.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8860   -1.5738   -0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1080   -4.5353   -1.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5942   -3.8816   -0.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9470   -4.7277   -2.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2916   -3.0263   -2.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0784   -4.6476   -4.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2493   -5.6054   -4.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9994   -4.9790   -3.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0237   -3.6391   -5.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0847   -3.5812   -6.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9021   -2.5458   -6.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1389   -1.0032   -5.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5648   -1.5257   -4.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7070   -0.7865   -6.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1985    0.0949   -5.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3783    0.3437    2.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5501   -1.3290    2.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4573    3.6237    4.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8823    4.0575    3.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3833    5.2015    4.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4094    3.7977    5.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5469    4.4774    6.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6333    3.0052    8.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
  3  2  1  0  0  0  0
  9  8  1  0  0  0  0
 12 30  1  0  0  0  0
 30  7  1  0  0  0  0
  2  1  1  0  0  0  0
 10 11  1  1  0  0  0
  8  7  1  0  0  0  0
 18 19  1  0  0  0  0
 10 12  1  0  0  0  0
  7  6  1  0  0  0  0
 19 25  1  0  0  0  0
  5  4  1  0  0  0  0
  4  3  1  0  0  0  0
 28 27  1  0  0  0  0
 21 19  1  0  0  0  0
 21 27  1  0  0  0  0
  3 34  1  0  0  0  0
 34 32  1  0  0  0  0
 10 16  1  0  0  0  0
 19 20  1  6  0  0  0
 12 13  2  0  0  0  0
 21 22  1  0  0  0  0
 13 14  1  0  0  0  0
 23 22  1  0  0  0  0
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 16 55  1  1  0  0  0
 16 15  1  0  0  0  0
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 32 31  1  0  0  0  0
 25 26  1  6  0  0  0
 31  5  1  0  0  0  0
 25 24  1  0  0  0  0
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 27 26  1  0  0  0  0
 34 35  1  0  0  0  0
 22 29  1  0  0  0  0
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 29 28  1  0  0  0  0
 15 25  1  0  0  0  0
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 18 17  1  0  0  0  0
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  5  6  1  0  0  0  0
 35 77  1  0  0  0  0
  5 42  1  6  0  0  0
 34 76  1  6  0  0  0
  3 39  1  6  0  0  0
  4 40  1  0  0  0  0
  4 41  1  0  0  0  0
 33 73  1  0  0  0  0
 33 74  1  0  0  0  0
 33 75  1  0  0  0  0
 32 72  1  6  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
 13 51  1  0  0  0  0
 14 52  1  0  0  0  0
 14 53  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
  8 44  1  0  0  0  0
  8 45  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
  7 43  1  6  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
 11 50  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 22 64  1  6  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041730

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@]([H])(O[C@@]([H])(O[C@]2([H])C([H])([H])C3=C([H])C([H])([H])[C@]4([H])[C@]([H])(C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]6([H])[C@]7([H])O[C@]45OC([H])([H])[C@@]6([H])OC7([H])[H])[C@@]3(C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])[C@@]1([H])OC([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H42O7/c1-15-25(29)20(30-4)12-23(33-15)34-17-7-9-26(2)16(11-17)5-6-19-18(26)8-10-27(3)24-21-14-32-28(19,27)35-22(24)13-31-21/h5,15,17-25,29H,6-14H2,1-4H3/t15-,17+,18+,19-,20-,21-,22-,23+,24+,25+,26+,27-,28-/m1/s1

> <INCHI_KEY>
GIBDEJWEHLGSCL-XDPVSEIFSA-N

> <FORMULA>
C28H42O7

> <MOLECULAR_WEIGHT>
490.637

> <EXACT_MASS>
490.293053692

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
55.157105109171596

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,6R)-6-{[(1R,2R,7S,10R,11S,14R,15S,16S,19S)-10,14-dimethyl-18,21,22-trioxahexacyclo[14.5.1.0^{1,14}.0^{2,11}.0^{5,10}.0^{15,19}]docos-4-en-7-yl]oxy}-4-methoxy-2-methyloxan-3-ol

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
3.326255151999999

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.215144980908246

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5051738154054157

> <JCHEM_POLAR_SURFACE_AREA>
75.61000000000001

> <JCHEM_REFRACTIVITY>
127.91529999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,6R)-6-{[(1R,2R,7S,10R,11S,14R,15S,16S,19S)-10,14-dimethyl-18,21,22-trioxahexacyclo[14.5.1.0^{1,14}.0^{2,11}.0^{5,10}.0^{15,19}]docos-4-en-7-yl]oxy}-4-methoxy-2-methyloxan-3-ol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 77 83  0  0  0  0  0  0  0  0999 V2000
   -3.9254    1.9179    8.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6925    2.5438    7.9472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3649    2.4673    6.5487 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9536    1.0562    6.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430    1.0539    4.6997 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0576   -0.2852    4.3942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6316   -0.4753    3.0402 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1984   -1.7600    3.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6466   -2.1165    1.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5171   -2.2544    0.5745 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3560   -3.5109    0.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9222   -2.0679   -1.9857 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.1790   -3.0152   -4.9154 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2530   -2.7014   -6.0928 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0992   -2.0636   -5.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4520   -2.1606   -4.3209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3434   -2.1939   -3.4134 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5743   -1.1073   -3.6993 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6157   -1.6074   -4.5677 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6771   -0.8886   -5.9081 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2306    2.7924    5.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1797    0.6782    6.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7904    0.3550    6.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0094    0.3566    2.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3446   -1.3383    1.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244   -3.0468    1.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1194   -3.7050    0.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7285   -4.4044    0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8810   -3.4181    1.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5067    0.5311   -0.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8853    0.1149   -2.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4720   -0.6121   -2.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7343   -2.8030   -1.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8860   -1.5738   -0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1080   -4.5353   -1.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5942   -3.8816   -0.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9470   -4.7277   -2.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2916   -3.0263   -2.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0784   -4.6476   -4.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2493   -5.6054   -4.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9994   -4.9790   -3.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0237   -3.6391   -5.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0847   -3.5812   -6.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9021   -2.5458   -6.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1389   -1.0032   -5.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5648   -1.5257   -4.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7070   -0.7865   -6.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1985    0.0949   -5.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3783    0.3437    2.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5501   -1.3290    2.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4573    3.6237    4.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8823    4.0575    3.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3833    5.2015    4.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4094    3.7977    5.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5469    4.4774    6.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6333    3.0052    8.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0
  3  2  1  0
  9  8  1  0
 12 30  1  0
 30  7  1  0
  2  1  1  0
 10 11  1  1
  8  7  1  0
 18 19  1  0
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  7  6  1  0
 19 25  1  0
  5  4  1  0
  4  3  1  0
 28 27  1  0
 21 19  1  0
 21 27  1  0
  3 34  1  0
 34 32  1  0
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 21 22  1  0
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 23 22  1  0
 14 15  1  0
 16 55  1  1
 16 15  1  0
 15 54  1  6
 32 31  1  0
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 31  5  1  0
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 27 26  1  0
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 29 28  1  0
 15 25  1  0
 27 67  1  1
 18 17  1  0
 21 63  1  6
 32 33  1  0
  5  6  1  0
 35 77  1  0
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  3 39  1  6
  4 40  1  0
  4 41  1  0
 33 73  1  0
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 32 72  1  6
  1 36  1  0
  1 37  1  0
  1 38  1  0
 13 51  1  0
 14 52  1  0
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 17 56  1  0
 17 57  1  0
  9 46  1  0
  9 47  1  0
  8 44  1  0
  8 45  1  0
 30 70  1  0
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  7 43  1  6
 11 48  1  0
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 18 58  1  0
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 20 60  1  0
 20 61  1  0
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 22 64  1  6
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 23 66  1  0
 28 68  1  0
 28 69  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      -3.925   1.918   8.279  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.692   2.544   7.947  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.365   2.467   6.549  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.954   1.056   6.137  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.443   1.054   4.700  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.058  -0.285   4.394  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.632  -0.475   3.040  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.198  -1.760   3.017  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.647  -2.116   1.601  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.517  -2.254   0.575  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.356  -3.511   0.914  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.433  -1.032   0.699  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.872  -0.342  -0.368  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.549  -0.675  -1.790  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.922  -2.068  -1.986  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.115  -2.356  -0.875  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.817  -3.705  -1.136  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.470  -3.750  -2.514  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.461  -3.481  -3.658  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.391  -4.741  -3.888  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.179  -3.015  -4.915  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.253  -2.701  -6.093  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.099  -2.064  -5.699  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.452  -2.161  -4.321  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.343  -2.194  -3.413  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.574  -1.107  -3.699  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.616  -1.607  -4.568  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.677  -0.889  -5.908  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.989  -1.728  -6.861  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.834  -0.608   2.097  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.342   1.944   4.564  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.680   3.304   4.864  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.567   4.145   4.620  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.207   3.451   6.302  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.168   3.202   7.260  0.00  0.00           O+0
HETATM   36  H   UNK     0      -3.854   0.833   8.167  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.739   2.312   7.664  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.146   2.137   9.328  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.231   2.792   5.957  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.180   0.678   6.818  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.790   0.355   6.234  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.249   1.363   4.024  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.009   0.357   2.721  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.369  -2.587   3.463  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.079  -1.635   3.660  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.345  -1.338   1.263  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.224  -3.047   1.651  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.119  -3.705   0.153  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.729  -4.404   0.998  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.881  -3.418   1.870  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.507   0.531  -0.228  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.885   0.115  -2.161  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.472  -0.612  -2.380  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.734  -2.803  -1.895  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.886  -1.574  -0.953  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.108  -4.535  -1.056  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.594  -3.882  -0.385  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.947  -4.728  -2.659  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.292  -3.026  -2.512  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.078  -4.648  -4.734  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.249  -5.605  -4.097  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.999  -4.979  -3.010  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.024  -3.639  -5.227  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.085  -3.581  -6.722  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.902  -2.546  -6.268  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.139  -1.003  -5.975  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.565  -1.526  -4.031  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.707  -0.787  -6.262  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.198   0.095  -5.886  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.378   0.344   2.069  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.550  -1.329   2.510  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.457   3.624   4.157  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.882   4.058   3.574  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.383   5.202   4.839  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.409   3.798   5.227  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.547   4.477   6.482  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.633   3.005   8.098  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    3    1                                                       
CONECT    3    2    4   34   39                                             
CONECT    4    5    3   40   41                                             
CONECT    5    4   31    6   42                                             
CONECT    6    7    5                                                       
CONECT    7   30    8    6   43                                             
CONECT    8    9    7   44   45                                             
CONECT    9   10    8   46   47                                             
CONECT   10    9   11   12   16                                             
CONECT   11   10   48   49   50                                             
CONECT   12   30   10   13                                                  
CONECT   13   12   14   51                                                  
CONECT   14   13   15   52   53                                             
CONECT   15   14   16   54   25                                             
CONECT   16   10   55   15   17                                             
CONECT   17   16   18   56   57                                             
CONECT   18   19   17   58   59                                             
CONECT   19   18   25   21   20                                             
CONECT   20   19   60   61   62                                             
CONECT   21   19   27   22   63                                             
CONECT   22   21   23   29   64                                             
CONECT   23   22   24   65   66                                             
CONECT   24   25   23                                                       
CONECT   25   19   26   24   15                                             
CONECT   26   25   27                                                       
CONECT   27   28   21   26   67                                             
CONECT   28   27   29   68   69                                             
CONECT   29   22   28                                                       
CONECT   30   12    7   70   71                                             
CONECT   31   32    5                                                       
CONECT   32   34   31   33   72                                             
CONECT   33   32   73   74   75                                             
CONECT   34    3   32   35   76                                             
CONECT   35   34   77                                                       
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    3                                                            
CONECT   40    4                                                            
CONECT   41    4                                                            
CONECT   42    5                                                            
CONECT   43    7                                                            
CONECT   44    8                                                            
CONECT   45    8                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48   11                                                            
CONECT   49   11                                                            
CONECT   50   11                                                            
CONECT   51   13                                                            
CONECT   52   14                                                            
CONECT   53   14                                                            
CONECT   54   15                                                            
CONECT   55   16                                                            
CONECT   56   17                                                            
CONECT   57   17                                                            
CONECT   58   18                                                            
CONECT   59   18                                                            
CONECT   60   20                                                            
CONECT   61   20                                                            
CONECT   62   20                                                            
CONECT   63   21                                                            
CONECT   64   22                                                            
CONECT   65   23                                                            
CONECT   66   23                                                            
CONECT   67   27                                                            
CONECT   68   28                                                            
CONECT   69   28                                                            
CONECT   70   30                                                            
CONECT   71   30                                                            
CONECT   72   32                                                            
CONECT   73   33                                                            
CONECT   74   33                                                            
CONECT   75   33                                                            
CONECT   76   34                                                            
CONECT   77   35                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  166    0
END

RDKit          3D

77 83  0  0  0  0  0  0  0  0999 V2000
   -3.9254    1.9179    8.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6925    2.5438    7.9472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3649    2.4673    6.5487 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9536    1.0562    6.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430    1.0539    4.6997 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0576   -0.2852    4.3942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6316   -0.4753    3.0402 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1984   -1.7600    3.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6466   -2.1165    1.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5171   -2.2544    0.5745 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3560   -3.5109    0.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4328   -1.0320    0.6986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8722   -0.3419   -0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5492   -0.6746   -1.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9222   -2.0679   -1.9857 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1151   -2.3562   -0.8749 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8171   -3.7053   -1.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4698   -3.7501   -2.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4609   -3.4811   -3.6577 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3908   -4.7406   -3.8883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1790   -3.0152   -4.9154 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2530   -2.7014   -6.0928 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0992   -2.0636   -5.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4520   -2.1606   -4.3209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3434   -2.1939   -3.4134 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5743   -1.1073   -3.6993 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6157   -1.6074   -4.5677 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.9893   -1.7285   -6.8607 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4720   -0.6121   -2.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7343   -2.8030   -1.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8860   -1.5738   -0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1080   -4.5353   -1.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5942   -3.8816   -0.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9470   -4.7277   -2.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2916   -3.0263   -2.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2493   -5.6054   -4.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9994   -4.9790   -3.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0237   -3.6391   -5.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0847   -3.5812   -6.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9021   -2.5458   -6.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1389   -1.0032   -5.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5648   -1.5257   -4.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7070   -0.7865   -6.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1985    0.0949   -5.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3783    0.3437    2.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5501   -1.3290    2.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4573    3.6237    4.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3833    5.2015    4.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
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 28 69  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₄₂O₇

Average Mass

490.6370 Da

Monoisotopic Mass

490.29305 Da

IUPAC Name

(2R,3S,4R,6R)-6-{[(1R,2R,7S,10R,11S,14R,15S,16S,19S)-10,14-dimethyl-18,21,22-trioxahexacyclo[14.5.1.0^{1,14}.0^{2,11}.0^{5,10}.0^{15,19}]docos-4-en-7-yl]oxy}-4-methoxy-2-methyloxan-3-ol

Traditional Name

(2R,3S,4R,6R)-6-{[(1R,2R,7S,10R,11S,14R,15S,16S,19S)-10,14-dimethyl-18,21,22-trioxahexacyclo[14.5.1.0^{1,14}.0^{2,11}.0^{5,10}.0^{15,19}]docos-4-en-7-yl]oxy}-4-methoxy-2-methyloxan-3-ol

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])[C@]([H])(O[C@@]([H])(O[C@]2([H])C([H])([H])C3=C([H])C([H])([H])[C@]4([H])[C@]([H])(C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@]6([H])[C@]7([H])O[C@]45OC([H])([H])[C@@]6([H])OC7([H])[H])[C@@]3(C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])[C@@]1([H])OC([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C28H42O7/c1-15-25(29)20(30-4)12-23(33-15)34-17-7-9-26(2)16(11-17)5-6-19-18(26)8-10-27(3)24-21-14-32-28(19,27)35-22(24)13-31-21/h5,15,17-25,29H,6-14H2,1-4H3/t15-,17+,18+,19-,20-,21-,22-,23+,24+,25+,26+,27-,28-/m1/s1

InChI Key

GIBDEJWEHLGSCL-XDPVSEIFSA-N

Experimental Spectra

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

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Pentalinon andrieuxii	JEOL database	Pan, L., et al, Phytochem. 82, 128 (2012)

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	2.95	ALOGPS
logP	3.33	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	13.22	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	75.61 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	127.92 m³·mol⁻¹	ChemAxon
Polarizability	55.16 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Pan, L., et al. (2012). Pan, L., et al, Phytochem. 82, 128 (2012). Phytochem..

Showing NP-Card for pentalinonside (NP0041730)

MOL for NP0041730 (pentalinonside)

3D MOL for NP0041730 (pentalinonside)

3D SDF for NP0041730 (pentalinonside)

3D-SDF for NP0041730 (pentalinonside)

PDB for NP0041730 (pentalinonside)

3D PDB for NP0041730 (pentalinonside)

SMILES for NP0041730 (pentalinonside)

INCHI for NP0041730 (pentalinonside)

Structure for NP0041730 (pentalinonside)

3D Structure for NP0041730 (pentalinonside)