NP-MRD: Showing NP-Card for cavaol D (NP0038685)

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Record Information

Version

2.0

Created at

2021-06-20 21:18:27 UTC

Updated at

2021-06-30 00:11:36 UTC

NP-MRD ID

NP0038685

Secondary Accession Numbers

None

Natural Product Identification

Common Name

cavaol D

Provided By

JEOL Database JEOL Logo

Description

cavaol D is found in Eurycorymbus cavaleriei. cavaol D was first documented in 2009 (Ma, Z., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123183D          

 98 99  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306202123183D          

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 15 67  1  1  0  0  0
 28 75  1  0  0  0  0
 28 76  1  0  0  0  0
 28 77  1  0  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
 32 81  1  0  0  0  0
 34 82  1  0  0  0  0
 34 83  1  0  0  0  0
 34 84  1  0  0  0  0
 35 85  1  0  0  0  0
 35 86  1  0  0  0  0
 35 87  1  0  0  0  0
 38 88  1  1  0  0  0
 43 93  1  6  0  0  0
 45 95  1  1  0  0  0
 47 97  1  6  0  0  0
 48 98  1  0  0  0  0
 41 90  1  0  0  0  0
 41 91  1  0  0  0  0
 40 89  1  1  0  0  0
 42 92  1  0  0  0  0
 19 68  1  0  0  0  0
 19 69  1  0  0  0  0
 23 70  1  0  0  0  0
 23 71  1  0  0  0  0
 24 72  1  0  0  0  0
 24 73  1  0  0  0  0
 24 74  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0038685

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C35H50O13/c1-8-45-27(38)16-28(39)47-33(34(43)44-7)25-14-23(12-10-20(4)5)32(48-35-31(42)30(41)29(40)26(18-37)46-35)24(15-25)13-22(21(6)17-36)11-9-19(2)3/h9-10,14-15,22,26,29-31,33,35-37,40-42H,6,8,11-13,16-18H2,1-5,7H3/t22-,26+,29+,30-,31+,33+,35-/m0/s1

> <INCHI_KEY>
LIHDNZPQGBRENE-HNYDXTBESA-N

> <FORMULA>
C35H50O13

> <MOLECULAR_WEIGHT>
678.772

> <EXACT_MASS>
678.32514167

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
71.10687204132097

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-ethyl 3-(1R)-1-{3-[(2S)-4-hydroxy-2-(3-methylbut-2-en-1-yl)-3-methylidenebutyl]-5-(3-methylbut-2-en-1-yl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl}-2-methoxy-2-oxoethyl propanedioate

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
3.0426133713333323

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.782634747874322

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.114682472881604

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7265633680768007

> <JCHEM_POLAR_SURFACE_AREA>
198.51

> <JCHEM_REFRACTIVITY>
175.5495

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-ethyl 3-(1R)-1-{3-[(2S)-4-hydroxy-2-(3-methylbut-2-en-1-yl)-3-methylidenebutyl]-5-(3-methylbut-2-en-1-yl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl}-2-methoxy-2-oxoethyl propanedioate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 98 99  0  0  0  0  0  0  0  0999 V2000
   -0.5057   -3.3288    2.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4008   -2.5979    2.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5135   -1.8906    2.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4464   -0.4894    2.5425 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4563   -2.5061    0.4957 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3073   -3.6978   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7711   -3.5583   -1.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9529   -3.0741   -1.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2871   -3.0577   -3.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0297   -2.5169   -0.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9007   -2.4298   -0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6965   -1.1463   -0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5014   -0.9933    1.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3010    0.1420    1.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0370    0.3000    2.5454 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1590    1.0945    3.3554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2269    0.8599    4.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0197    0.1005    5.2285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2154    1.6810    5.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8116    1.4293    4.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4471    0.5006    4.2485 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0146    2.3807    5.4820 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3978    2.2960    5.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1360    1.3198    5.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4184    0.9487    2.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7214    2.0482    2.8697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2700    0.1318    1.7294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5769    0.6758    1.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3140    1.1383    0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5370    1.0178   -0.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6200    2.1125   -1.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7930    1.9199   -2.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9202    2.6541   -2.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2549    3.8402   -2.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9810    2.3080   -3.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7077   -0.1119   -1.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9229   -0.1587   -2.2045 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4485    0.1892   -1.9065 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5734    1.1465   -0.8533 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9217    1.2647   -0.4193 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9356    2.1254    0.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0869    1.8173    1.6299 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7638    1.8846   -1.5416 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1596    1.9131   -1.2131 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5928    1.0926   -2.8525 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1742    1.8606   -3.9209 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1234    0.7544   -3.1704 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0611   -0.2086   -4.2369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2792   -3.8999    2.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4913   -3.3906    3.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4882   -2.2447    2.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4717   -2.0646    3.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6108   -0.2028    2.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0010   -1.5855    0.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7224   -4.6250    0.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1759   -3.8634    0.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0656   -3.9308   -2.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1748   -3.6697   -3.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4720   -3.4519   -3.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916   -2.0370   -3.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3215   -1.5177   -1.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9134   -3.1622   -1.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7174   -2.4168    0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5430   -3.2755    0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7276   -2.5739   -1.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5046   -1.7725    1.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1870   -0.6909    2.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2737    1.4360    6.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4741    2.7362    5.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8229    3.2981    5.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4972    2.0260    4.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7344    0.3069    5.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2014    1.2982    5.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0213    1.6014    7.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5267    1.6046    0.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0629    0.8437    2.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1690   -0.0500    0.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9180    2.0340    0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6414    3.0836   -1.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7075    2.1464   -2.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6731    1.0744   -3.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5099    4.0445   -1.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3474    4.7392   -2.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2090    3.6743   -1.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7067    1.4421   -4.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1484    3.1525   -4.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9241    2.0730   -3.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9504   -0.7451   -1.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3248    0.2761   -0.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9564    3.1933    0.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416    1.9575    1.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9634    2.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4545    2.9222   -1.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2370    2.1656   -0.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1781    0.1673   -2.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0852    2.0568   -3.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6026    1.6528   -3.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1142   -0.3940   -4.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
 13 14  2  0
 36 37  1  0
  2  1  2  3
 30 31  1  0
 14 29  1  0
 31 32  1  0
  5  6  1  0
 32 33  2  3
 29 30  2  0
 33 34  1  0
  6  7  1  0
 33 35  1  0
 12 11  1  0
  7  8  2  3
 36 12  2  0
  8  9  1  0
 11  5  1  0
  8 10  1  0
 14 15  1  0
 38 47  1  0
 47 45  1  0
 45 43  1  0
 43 40  1  0
 40 39  1  0
 39 38  1  0
 43 44  1  0
 45 46  1  0
 47 48  1  0
  5  2  1  0
 41 42  1  0
 15 25  1  0
 16 17  1  0
 12 13  1  0
 17 19  1  0
 25 27  1  0
 19 20  1  0
  2  3  1  0
 20 22  1  0
 25 26  2  0
 22 23  1  0
 30 36  1  0
 23 24  1  0
 27 28  1  0
 20 21  2  0
  3  4  1  0
 17 18  2  0
 40 41  1  0
 38 37  1  0
 44 94  1  0
 46 96  1  0
 29 78  1  0
 13 66  1  0
 11 64  1  0
 11 65  1  0
  5 54  1  1
  3 51  1  0
  3 52  1  0
  4 53  1  0
  1 49  1  0
  1 50  1  0
  6 55  1  0
  6 56  1  0
  7 57  1  0
  9 58  1  0
  9 59  1  0
  9 60  1  0
 10 61  1  0
 10 62  1  0
 10 63  1  0
 15 67  1  1
 28 75  1  0
 28 76  1  0
 28 77  1  0
 31 79  1  0
 31 80  1  0
 32 81  1  0
 34 82  1  0
 34 83  1  0
 34 84  1  0
 35 85  1  0
 35 86  1  0
 35 87  1  0
 38 88  1  1
 43 93  1  6
 45 95  1  1
 47 97  1  6
 48 98  1  0
 41 90  1  0
 41 91  1  0
 40 89  1  1
 42 92  1  0
 19 68  1  0
 19 69  1  0
 23 70  1  0
 23 71  1  0
 24 72  1  0
 24 73  1  0
 24 74  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.506  -3.329   2.701  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.401  -2.598   2.027  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.514  -1.891   2.769  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.446  -0.489   2.543  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.456  -2.506   0.496  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.307  -3.698  -0.020  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.771  -3.558  -1.447  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.953  -3.074  -1.877  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.287  -3.058  -3.346  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.030  -2.517  -0.987  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.901  -2.430  -0.272  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.696  -1.146  -0.116  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.501  -0.993   1.024  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.301   0.142   1.228  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.037   0.300   2.545  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.159   1.095   3.355  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.227   0.860   4.688  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.020   0.101   5.229  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.215   1.681   5.422  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.812   1.429   4.959  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.447   0.501   4.248  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.015   2.381   5.482  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.398   2.296   5.103  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.136   1.320   5.999  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.418   0.949   2.418  0.00  0.00           C+0
HETATM   26  O   UNK     0      -5.721   2.048   2.870  0.00  0.00           O+0
HETATM   27  O   UNK     0      -6.270   0.132   1.729  0.00  0.00           O+0
HETATM   28  C   UNK     0      -7.577   0.676   1.544  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.314   1.138   0.247  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.537   1.018  -0.916  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.620   2.112  -1.957  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.793   1.920  -2.881  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.920   2.654  -2.968  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.255   3.840  -2.107  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.981   2.308  -3.981  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.708  -0.112  -1.073  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.923  -0.159  -2.204  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.449   0.189  -1.907  0.00  0.00           C+0
HETATM   39  O   UNK     0       0.573   1.147  -0.853  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.922   1.265  -0.419  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.936   2.125   0.847  0.00  0.00           C+0
HETATM   42  O   UNK     0       3.087   1.817   1.630  0.00  0.00           O+0
HETATM   43  C   UNK     0       2.764   1.885  -1.542  0.00  0.00           C+0
HETATM   44  O   UNK     0       4.160   1.913  -1.213  0.00  0.00           O+0
HETATM   45  C   UNK     0       2.593   1.093  -2.853  0.00  0.00           C+0
HETATM   46  O   UNK     0       3.174   1.861  -3.921  0.00  0.00           O+0
HETATM   47  C   UNK     0       1.123   0.754  -3.170  0.00  0.00           C+0
HETATM   48  O   UNK     0       1.061  -0.209  -4.237  0.00  0.00           O+0
HETATM   49  H   UNK     0      -1.279  -3.900   2.198  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.491  -3.391   3.786  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.488  -2.245   2.419  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.472  -2.065   3.849  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.611  -0.203   2.979  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.001  -1.585   0.270  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.722  -4.625   0.053  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.176  -3.863   0.628  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.066  -3.931  -2.191  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.175  -3.670  -3.538  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.472  -3.452  -3.962  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.492  -2.037  -3.683  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.322  -1.518  -1.327  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.913  -3.162  -1.015  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.717  -2.417   0.056  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.543  -3.276   0.006  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.728  -2.574  -1.345  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.505  -1.773   1.782  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.187  -0.691   2.995  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.274   1.436   6.487  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.474   2.736   5.285  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.823   3.298   5.220  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.497   2.026   4.046  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.734   0.307   5.895  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.201   1.298   5.753  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.021   1.601   7.051  0.00  0.00           H+0
HETATM   75  H   UNK     0      -7.527   1.605   0.967  0.00  0.00           H+0
HETATM   76  H   UNK     0      -8.063   0.844   2.510  0.00  0.00           H+0
HETATM   77  H   UNK     0      -8.169  -0.050   0.980  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.918   2.034   0.385  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.641   3.084  -1.452  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.708   2.146  -2.563  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.673   1.074  -3.559  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.510   4.045  -1.335  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.347   4.739  -2.725  0.00  0.00           H+0
HETATM   84  H   UNK     0      -6.209   3.674  -1.595  0.00  0.00           H+0
HETATM   85  H   UNK     0      -5.707   1.442  -4.592  0.00  0.00           H+0
HETATM   86  H   UNK     0      -6.148   3.152  -4.657  0.00  0.00           H+0
HETATM   87  H   UNK     0      -6.924   2.073  -3.476  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.950  -0.745  -1.647  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.325   0.276  -0.164  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.956   3.193   0.606  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.042   1.958   1.458  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.866   0.963   2.067  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.454   2.922  -1.720  0.00  0.00           H+0
HETATM   94  H   UNK     0       4.237   2.166  -0.270  0.00  0.00           H+0
HETATM   95  H   UNK     0       3.178   0.167  -2.806  0.00  0.00           H+0
HETATM   96  H   UNK     0       4.085   2.057  -3.628  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.603   1.653  -3.522  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.114  -0.394  -4.378  0.00  0.00           H+0
CONECT    1    2   49   50                                                  
CONECT    2    1    5    3                                                  
CONECT    3    2    4   51   52                                             
CONECT    4    3   53                                                       
CONECT    5    6   11    2   54                                             
CONECT    6    5    7   55   56                                             
CONECT    7    6    8   57                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8   58   59   60                                             
CONECT   10    8   61   62   63                                             
CONECT   11   12    5   64   65                                             
CONECT   12   11   36   13                                                  
CONECT   13   14   12   66                                                  
CONECT   14   13   29   15                                                  
CONECT   15   16   14   25   67                                             
CONECT   16   15   17                                                       
CONECT   17   16   19   18                                                  
CONECT   18   17                                                            
CONECT   19   17   20   68   69                                             
CONECT   20   19   22   21                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   70   71                                             
CONECT   24   23   72   73   74                                             
CONECT   25   15   27   26                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   75   76   77                                             
CONECT   29   14   30   78                                                  
CONECT   30   31   29   36                                                  
CONECT   31   30   32   79   80                                             
CONECT   32   31   33   81                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33   82   83   84                                             
CONECT   35   33   85   86   87                                             
CONECT   36   37   12   30                                                  
CONECT   37   36   38                                                       
CONECT   38   47   39   37   88                                             
CONECT   39   40   38                                                       
CONECT   40   43   39   41   89                                             
CONECT   41   42   40   90   91                                             
CONECT   42   41   92                                                       
CONECT   43   45   40   44   93                                             
CONECT   44   43   94                                                       
CONECT   45   47   43   46   95                                             
CONECT   46   45   96                                                       
CONECT   47   38   45   48   97                                             
CONECT   48   47   98                                                       
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    3                                                            
CONECT   52    3                                                            
CONECT   53    4                                                            
CONECT   54    5                                                            
CONECT   55    6                                                            
CONECT   56    6                                                            
CONECT   57    7                                                            
CONECT   58    9                                                            
CONECT   59    9                                                            
CONECT   60    9                                                            
CONECT   61   10                                                            
CONECT   62   10                                                            
CONECT   63   10                                                            
CONECT   64   11                                                            
CONECT   65   11                                                            
CONECT   66   13                                                            
CONECT   67   15                                                            
CONECT   68   19                                                            
CONECT   69   19                                                            
CONECT   70   23                                                            
CONECT   71   23                                                            
CONECT   72   24                                                            
CONECT   73   24                                                            
CONECT   74   24                                                            
CONECT   75   28                                                            
CONECT   76   28                                                            
CONECT   77   28                                                            
CONECT   78   29                                                            
CONECT   79   31                                                            
CONECT   80   31                                                            
CONECT   81   32                                                            
CONECT   82   34                                                            
CONECT   83   34                                                            
CONECT   84   34                                                            
CONECT   85   35                                                            
CONECT   86   35                                                            
CONECT   87   35                                                            
CONECT   88   38                                                            
CONECT   89   40                                                            
CONECT   90   41                                                            
CONECT   91   41                                                            
CONECT   92   42                                                            
CONECT   93   43                                                            
CONECT   94   44                                                            
CONECT   95   45                                                            
CONECT   96   46                                                            
CONECT   97   47                                                            
CONECT   98   48                                                            
MASTER        0    0    0    0    0    0    0    0   98    0  198    0
END

RDKit          3D

98 99  0  0  0  0  0  0  0  0999 V2000
   -0.5057   -3.3288    2.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4008   -2.5979    2.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5135   -1.8906    2.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4464   -0.4894    2.5425 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4563   -2.5061    0.4957 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3073   -3.6978   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7711   -3.5583   -1.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9529   -3.0741   -1.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2871   -3.0577   -3.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0297   -2.5169   -0.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9007   -2.4298   -0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6965   -1.1463   -0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5014   -0.9933    1.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3010    0.1420    1.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0370    0.3000    2.5454 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1590    1.0945    3.3554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2269    0.8599    4.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0197    0.1005    5.2285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2154    1.6810    5.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8116    1.4293    4.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4471    0.5006    4.2485 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0146    2.3807    5.4820 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3978    2.2960    5.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1360    1.3198    5.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4184    0.9487    2.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7214    2.0482    2.8697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2700    0.1318    1.7294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5769    0.6758    1.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3140    1.1383    0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5370    1.0178   -0.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6200    2.1125   -1.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7930    1.9199   -2.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9202    2.6541   -2.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2549    3.8402   -2.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9810    2.3080   -3.9806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7077   -0.1119   -1.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9229   -0.1587   -2.2045 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4485    0.1892   -1.9065 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5734    1.1465   -0.8533 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9217    1.2647   -0.4193 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9356    2.1254    0.8469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0869    1.8173    1.6299 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7638    1.8846   -1.5416 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1596    1.9131   -1.2131 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5928    1.0926   -2.8525 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1742    1.8606   -3.9209 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1234    0.7544   -3.1704 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0611   -0.2086   -4.2369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2792   -3.8999    2.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4913   -3.3906    3.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4882   -2.2447    2.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4717   -2.0646    3.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6108   -0.2028    2.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0010   -1.5855    0.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7224   -4.6250    0.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1759   -3.8634    0.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0656   -3.9308   -2.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1748   -3.6697   -3.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4720   -3.4519   -3.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916   -2.0370   -3.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3215   -1.5177   -1.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9134   -3.1622   -1.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7174   -2.4168    0.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5430   -3.2755    0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7276   -2.5739   -1.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5046   -1.7725    1.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1870   -0.6909    2.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2737    1.4360    6.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4741    2.7362    5.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8229    3.2981    5.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4972    2.0260    4.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7344    0.3069    5.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2014    1.2982    5.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0213    1.6014    7.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5267    1.6046    0.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0629    0.8437    2.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1690   -0.0500    0.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9180    2.0340    0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6414    3.0836   -1.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7075    2.1464   -2.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6731    1.0744   -3.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5099    4.0445   -1.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3474    4.7392   -2.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2090    3.6743   -1.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7067    1.4421   -4.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1484    3.1525   -4.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9241    2.0730   -3.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9504   -0.7451   -1.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3248    0.2761   -0.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9564    3.1933    0.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416    1.9575    1.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9634    2.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4545    2.9222   -1.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2370    2.1656   -0.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1781    0.1673   -2.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0852    2.0568   -3.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6026    1.6528   -3.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1142   -0.3940   -4.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
 13 14  2  0
 36 37  1  0
  2  1  2  3
 30 31  1  0
 14 29  1  0
 31 32  1  0
  5  6  1  0
 32 33  2  3
 29 30  2  0
 33 34  1  0
  6  7  1  0
 33 35  1  0
 12 11  1  0
  7  8  2  3
 36 12  2  0
  8  9  1  0
 11  5  1  0
  8 10  1  0
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  5  2  1  0
 41 42  1  0
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  2  3  1  0
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  3  4  1  0
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  5 54  1  1
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  3 52  1  0
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  9 59  1  0
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 24 74  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₀O₁₃

Average Mass

678.7720 Da

Monoisotopic Mass

678.32514 Da

IUPAC Name

1-ethyl 3-(1R)-1-{3-[(2S)-4-hydroxy-2-(3-methylbut-2-en-1-yl)-3-methylidenebutyl]-5-(3-methylbut-2-en-1-yl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl}-2-methoxy-2-oxoethyl propanedioate

Traditional Name

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C35H50O13/c1-8-45-27(38)16-28(39)47-33(34(43)44-7)25-14-23(12-10-20(4)5)32(48-35-31(42)30(41)29(40)26(18-37)46-35)24(15-25)13-22(21(6)17-36)11-9-19(2)3/h9-10,14-15,22,26,29-31,33,35-37,40-42H,6,8,11-13,16-18H2,1-5,7H3/t22-,26+,29+,30-,31+,33+,35-/m0/s1

InChI Key

LIHDNZPQGBRENE-HNYDXTBESA-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
Eurycorymbus cavaleriei	JEOL database	Ma, Z., et al, Phytochem. Lett. 2, 152 (2009)

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	2.19	ALOGPS
logP	3.04	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	12.11	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	198.51 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	175.55 m³·mol⁻¹	ChemAxon
Polarizability	71.11 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Ma, Z., et al. (2009). Ma, Z., et al, Phytochem. Lett. 2, 152 (2009). Phytochem..

Showing NP-Card for cavaol D (NP0038685)

MOL for NP0038685 (cavaol D)

3D MOL for NP0038685 (cavaol D)

3D SDF for NP0038685 (cavaol D)

3D-SDF for NP0038685 (cavaol D)

PDB for NP0038685 (cavaol D)

3D PDB for NP0038685 (cavaol D)

SMILES for NP0038685 (cavaol D)

INCHI for NP0038685 (cavaol D)

Structure for NP0038685 (cavaol D)

3D Structure for NP0038685 (cavaol D)