NP-MRD: Showing NP-Card for cavaol C (NP0038684)

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Record Information

Version

2.0

Created at

2021-06-20 21:18:25 UTC

Updated at

2021-06-30 00:11:36 UTC

NP-MRD ID

NP0038684

Secondary Accession Numbers

None

Natural Product Identification

Common Name

cavaol C

Provided By

JEOL Database JEOL Logo

Description

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

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123183D          

113115  0  0  0  0            999 V2000
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M  END

     RDKit          3D

113115  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306202123183D          

113115  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0038684

> <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])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@]([H])(O[C@]3([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]2([H])O[H])C(=C([H])C(=C1[H])[C@]([H])(O[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/C40H58O15/c1-9-22(6)37(48)53-35-29(18-42)52-40(33(47)36(35)55-39-32(46)31(45)28(43)19-51-39)54-34-25(13-11-21(4)5)15-26(30(44)38(49)50-8)16-27(34)14-24(23(7)17-41)12-10-20(2)3/h9-11,15-16,24,28-33,35-36,39-47H,7,12-14,17-19H2,1-6,8H3/b22-9+/t24-,28-,29-,30+,31+,32-,33-,35-,36-,39+,40+/m1/s1

> <INCHI_KEY>
AEBTWQOWEKRQIC-HQRFNKIYSA-N

> <FORMULA>
C40H58O15

> <MOLECULAR_WEIGHT>
778.889

> <EXACT_MASS>
778.377571168

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
82.31104684362009

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5R,6S)-5-hydroxy-6-{2-[(2R)-4-hydroxy-2-(3-methylbut-2-en-1-yl)-3-methylidenebutyl]-4-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]-6-(3-methylbut-2-en-1-yl)phenoxy}-2-(hydroxymethyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl (2E)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
3.2789940353333327

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.188337157226066

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.691741079299769

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7265633680767944

> <JCHEM_POLAR_SURFACE_AREA>
231.12999999999997

> <JCHEM_REFRACTIVITY>
200.81680000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5R,6S)-5-hydroxy-6-{2-[(2R)-4-hydroxy-2-(3-methylbut-2-en-1-yl)-3-methylidenebutyl]-4-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]-6-(3-methylbut-2-en-1-yl)phenoxy}-2-(hydroxymethyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl (2E)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

113115  0  0  0  0  0  0  0  0999 V2000
   -1.0492   -2.7493    1.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4304   -2.3498   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0621   -2.1743   -0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3977   -1.1355    0.9023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2308   -2.0860   -1.2903 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0214   -3.1415   -2.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3884   -3.4125   -2.8705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1460   -4.5009   -2.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7314   -5.6826   -1.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5443   -4.5973   -3.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2793   -0.5932   -1.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2120   -0.0499   -2.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3880   -0.2060   -4.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6057    0.1666   -4.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4067   -0.0521   -6.4480 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8433    0.5378   -6.8189 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8084    0.6901   -4.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0015    0.8980   -3.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3488    1.3865   -2.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1383    0.2847   -1.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6153    0.2381   -0.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4569    1.3196    0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3813   -0.9667   -0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1805    3.2146   -0.8961 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5037    4.5556    1.0221 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2547    5.7178    1.4158 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4506    6.7736    1.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2293    9.1863    2.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7375    7.5910    2.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0175    3.3837    3.0566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1915    2.9935    3.7802 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2119    3.9820    3.6245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3964    3.6503    4.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1228    3.5567    5.8515 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3004    3.1563    6.5526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0025    2.5494    6.1100 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6640    2.5675    7.5064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7788    2.8818    5.2608 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2142    1.8639    5.4661 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4069    2.0242    1.0838 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3757    0.9134    1.5482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1235   -2.8909    1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4847   -2.9301    2.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5662   -3.0928    0.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4517   -1.9056   -0.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1311   -0.6565    0.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2806   -2.2588   -0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4892   -4.0763   -2.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6088   -2.8471   -3.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8244   -2.6253   -3.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4712   -5.8645   -1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6671   -6.5787   -2.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2316   -5.5512   -1.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8290   -3.7067   -3.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6290   -5.4621   -3.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2675   -4.7109   -2.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3599    0.0341   -0.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2432   -0.4363   -2.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3122   -0.6440   -4.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1772    0.4702   -7.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737    0.0195   -7.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8990   -4.0856   -6.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6857   -3.6388   -7.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8897    2.1833    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4406    1.6818    0.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9367    0.9252    1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4803   -1.7350   -0.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8702   -1.4218    0.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3900   -0.6755    0.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5568    2.0840   -0.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4779    4.4469   -0.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3683    5.5817   -0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8790    6.5531   -0.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5760    4.4507   -2.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5248    4.5867    1.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4615   10.0054    2.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7451    9.4451    1.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9687    9.1564    3.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1181    6.5768    2.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5734    8.6566    2.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3675    9.5231    3.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1876    8.1191    4.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2706    3.3709    1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5435    2.0225    3.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8210    2.7164    3.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1419    4.4296    4.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8286    4.5395    6.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9994    2.9604    7.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3501    1.5292    5.9042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8325    2.0539    7.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3303    3.8225    5.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8750    2.0030    4.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4140    1.8930    1.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1282    0.0974    1.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
 46 45  1  0
  2  1  2  3
  5  6  1  0
 48 49  1  0
  6  7  1  0
 50 51  1  0
  7  8  2  3
 52 53  1  0
  8  9  1  0
 41 42  1  0
  8 10  1  0
 39 40  1  0
 14 15  1  0
 37 36  1  0
 15 17  1  0
 21 22  2  0
 17 19  1  0
 37 39  1  0
 17 18  2  0
 22 28  1  0
 19 20  1  0
 37 38  2  0
 15 16  1  0
 28 12  2  0
 28 29  1  0
 39 41  2  0
 22 23  1  0
 12 13  1  0
 23 24  1  0
 24 25  2  3
 13 14  2  0
 25 26  1  0
 14 21  1  0
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 52 50  1  0
 11  5  1  0
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 48 47  1  0
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 32 31  1  0
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 42 99  1  0
 42100  1  0
 42101  1  0
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 48106  1  1
 50108  1  6
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 47105  1  0
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 13 73  1  0
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 11 72  1  0
  5 61  1  1
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  1 57  1  0
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  9 67  1  0
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 10 70  1  0
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 23 81  1  0
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 26 83  1  0
 26 84  1  0
 26 85  1  0
 27 86  1  0
 27 87  1  0
 27 88  1  0
 30 89  1  6
 35 94  1  1
 43102  1  1
 54112  1  1
 55113  1  0
 33 91  1  0
 33 92  1  0
 32 90  1  6
 34 93  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      -1.049  -2.749   1.117  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.430  -2.350  -0.012  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.062  -2.174  -0.016  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.398  -1.135   0.902  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.231  -2.086  -1.290  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.021  -3.142  -2.411  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.388  -3.413  -2.870  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.146  -4.501  -2.627  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.731  -5.683  -1.794  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.544  -4.597  -3.180  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.279  -0.593  -1.735  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.212  -0.050  -2.659  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.388  -0.206  -4.045  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.606   0.167  -4.963  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.407  -0.052  -6.448  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.843   0.538  -6.819  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.464  -1.534  -6.849  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.409  -2.077  -7.521  0.00  0.00           O+0
HETATM   19  O   UNK     0       1.610  -2.134  -6.423  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.706  -3.515  -6.774  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.808   0.690  -4.473  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.002   0.898  -3.098  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.349   1.387  -2.604  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.138   0.285  -1.942  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.615   0.238  -0.682  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.457   1.320   0.351  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.381  -0.967  -0.199  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.953   0.593  -2.210  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.139   0.855  -0.877  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.462   2.058  -0.459  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.181   3.215  -0.896  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.537   4.438  -0.504  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.326   5.577  -1.159  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.336   5.388  -2.577  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.504   4.556   1.022  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.255   5.718   1.416  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.451   6.774   1.889  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.669   6.872   1.867  0.00  0.00           O+0
HETATM   39  C   UNK     0      -0.451   7.855   2.396  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.229   9.186   2.528  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.738   7.591   2.704  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.762   8.534   3.248  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.199   3.328   1.625  0.00  0.00           C+0
HETATM   44  O   UNK     0      -0.018   3.384   3.057  0.00  0.00           O+0
HETATM   45  C   UNK     0      -1.192   2.994   3.780  0.00  0.00           C+0
HETATM   46  O   UNK     0      -2.212   3.982   3.624  0.00  0.00           O+0
HETATM   47  C   UNK     0      -3.396   3.650   4.352  0.00  0.00           C+0
HETATM   48  C   UNK     0      -3.123   3.557   5.851  0.00  0.00           C+0
HETATM   49  O   UNK     0      -4.300   3.156   6.553  0.00  0.00           O+0
HETATM   50  C   UNK     0      -2.002   2.549   6.110  0.00  0.00           C+0
HETATM   51  O   UNK     0      -1.664   2.567   7.506  0.00  0.00           O+0
HETATM   52  C   UNK     0      -0.779   2.882   5.261  0.00  0.00           C+0
HETATM   53  O   UNK     0       0.214   1.864   5.466  0.00  0.00           O+0
HETATM   54  C   UNK     0       0.407   2.024   1.084  0.00  0.00           C+0
HETATM   55  O   UNK     0      -0.376   0.913   1.548  0.00  0.00           O+0
HETATM   56  H   UNK     0      -2.123  -2.891   1.171  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.485  -2.930   2.028  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.566  -3.093   0.303  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.452  -1.906  -0.998  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.131  -0.657   0.469  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.281  -2.259  -0.997  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.489  -4.076  -2.081  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.609  -2.847  -3.290  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.824  -2.625  -3.482  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.471  -5.864  -1.007  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.667  -6.579  -2.420  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.232  -5.551  -1.297  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.829  -3.707  -3.750  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.629  -5.462  -3.846  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.268  -4.711  -2.366  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.360   0.034  -0.842  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.243  -0.436  -2.243  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.312  -0.644  -4.423  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.177   0.470  -7.027  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.174   0.020  -7.578  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.899  -4.086  -6.303  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.686  -3.639  -7.861  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.662  -3.894  -6.402  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.609   0.936  -5.169  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.940   1.752  -3.454  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.212   2.260  -1.965  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.330  -0.567  -2.596  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.890   2.183   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0       5.441   1.682   0.668  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.937   0.925   1.231  0.00  0.00           H+0
HETATM   86  H   UNK     0       5.480  -1.735  -0.973  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.870  -1.422   0.656  0.00  0.00           H+0
HETATM   88  H   UNK     0       6.390  -0.676   0.112  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.557   2.084  -0.866  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.478   4.447  -0.923  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.368   5.582  -0.824  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.879   6.553  -0.956  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.576   4.451  -2.716  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.525   4.587   1.426  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.462  10.005   2.739  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.745   9.445   1.597  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.969   9.156   3.336  0.00  0.00           H+0
HETATM   98  H   UNK     0      -2.118   6.577   2.579  0.00  0.00           H+0
HETATM   99  H   UNK     0      -3.573   8.657   2.524  0.00  0.00           H+0
HETATM  100  H   UNK     0      -2.368   9.523   3.488  0.00  0.00           H+0
HETATM  101  H   UNK     0      -3.188   8.119   4.167  0.00  0.00           H+0
HETATM  102  H   UNK     0      -1.271   3.371   1.389  0.00  0.00           H+0
HETATM  103  H   UNK     0      -1.544   2.022   3.413  0.00  0.00           H+0
HETATM  104  H   UNK     0      -3.821   2.716   3.963  0.00  0.00           H+0
HETATM  105  H   UNK     0      -4.142   4.430   4.159  0.00  0.00           H+0
HETATM  106  H   UNK     0      -2.829   4.540   6.240  0.00  0.00           H+0
HETATM  107  H   UNK     0      -3.999   2.960   7.463  0.00  0.00           H+0
HETATM  108  H   UNK     0      -2.350   1.529   5.904  0.00  0.00           H+0
HETATM  109  H   UNK     0      -0.833   2.054   7.569  0.00  0.00           H+0
HETATM  110  H   UNK     0      -0.330   3.822   5.604  0.00  0.00           H+0
HETATM  111  H   UNK     0       0.875   2.003   4.758  0.00  0.00           H+0
HETATM  112  H   UNK     0       1.414   1.893   1.499  0.00  0.00           H+0
HETATM  113  H   UNK     0       0.128   0.097   1.314  0.00  0.00           H+0
CONECT    1    2   56   57                                                  
CONECT    2    1    5    3                                                  
CONECT    3    4    2   58   59                                             
CONECT    4    3   60                                                       
CONECT    5    6   11    2   61                                             
CONECT    6    5    7   62   63                                             
CONECT    7    6    8   64                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8   65   66   67                                             
CONECT   10    8   68   69   70                                             
CONECT   11   12    5   71   72                                             
CONECT   12   28   13   11                                                  
CONECT   13   12   14   73                                                  
CONECT   14   15   13   21                                                  
CONECT   15   14   17   16   74                                             
CONECT   16   15   75                                                       
CONECT   17   15   19   18                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   76   77   78                                             
CONECT   21   22   14   79                                                  
CONECT   22   21   28   23                                                  
CONECT   23   22   24   80   81                                             
CONECT   24   23   25   82                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   83   84   85                                             
CONECT   27   25   86   87   88                                             
CONECT   28   22   12   29                                                  
CONECT   29   28   30                                                       
CONECT   30   54   31   29   89                                             
CONECT   31   32   30                                                       
CONECT   32   35   31   33   90                                             
CONECT   33   34   32   91   92                                             
CONECT   34   33   93                                                       
CONECT   35   43   32   36   94                                             
CONECT   36   37   35                                                       
CONECT   37   36   39   38                                                  
CONECT   38   37                                                            
CONECT   39   40   37   41                                                  
CONECT   40   39   95   96   97                                             
CONECT   41   42   39   98                                                  
CONECT   42   41   99  100  101                                             
CONECT   43   54   35   44  102                                             
CONECT   44   43   45                                                       
CONECT   45   46   52   44  103                                             
CONECT   46   45   47                                                       
CONECT   47   48   46  104  105                                             
CONECT   48   49   50   47  106                                             
CONECT   49   48  107                                                       
CONECT   50   51   52   48  108                                             
CONECT   51   50  109                                                       
CONECT   52   53   45   50  110                                             
CONECT   53   52  111                                                       
CONECT   54   30   43   55  112                                             
CONECT   55   54  113                                                       
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    3                                                            
CONECT   59    3                                                            
CONECT   60    4                                                            
CONECT   61    5                                                            
CONECT   62    6                                                            
CONECT   63    6                                                            
CONECT   64    7                                                            
CONECT   65    9                                                            
CONECT   66    9                                                            
CONECT   67    9                                                            
CONECT   68   10                                                            
CONECT   69   10                                                            
CONECT   70   10                                                            
CONECT   71   11                                                            
CONECT   72   11                                                            
CONECT   73   13                                                            
CONECT   74   15                                                            
CONECT   75   16                                                            
CONECT   76   20                                                            
CONECT   77   20                                                            
CONECT   78   20                                                            
CONECT   79   21                                                            
CONECT   80   23                                                            
CONECT   81   23                                                            
CONECT   82   24                                                            
CONECT   83   26                                                            
CONECT   84   26                                                            
CONECT   85   26                                                            
CONECT   86   27                                                            
CONECT   87   27                                                            
CONECT   88   27                                                            
CONECT   89   30                                                            
CONECT   90   32                                                            
CONECT   91   33                                                            
CONECT   92   33                                                            
CONECT   93   34                                                            
CONECT   94   35                                                            
CONECT   95   40                                                            
CONECT   96   40                                                            
CONECT   97   40                                                            
CONECT   98   41                                                            
CONECT   99   42                                                            
CONECT  100   42                                                            
CONECT  101   42                                                            
CONECT  102   43                                                            
CONECT  103   45                                                            
CONECT  104   47                                                            
CONECT  105   47                                                            
CONECT  106   48                                                            
CONECT  107   49                                                            
CONECT  108   50                                                            
CONECT  109   51                                                            
CONECT  110   52                                                            
CONECT  111   53                                                            
CONECT  112   54                                                            
CONECT  113   55                                                            
MASTER        0    0    0    0    0    0    0    0  113    0  230    0
END

RDKit          3D

113115  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₅₈O₁₅

Average Mass

778.8890 Da

Monoisotopic Mass

778.37757 Da

IUPAC Name

(2R,3R,4R,5R,6S)-5-hydroxy-6-{2-[(2R)-4-hydroxy-2-(3-methylbut-2-en-1-yl)-3-methylidenebutyl]-4-[(1S)-1-hydroxy-2-methoxy-2-oxoethyl]-6-(3-methylbut-2-en-1-yl)phenoxy}-2-(hydroxymethyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl (2E)-2-methylbut-2-enoate

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])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@]([H])(O[C@]3([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]2([H])O[H])C(=C([H])C(=C1[H])[C@]([H])(O[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/C40H58O15/c1-9-22(6)37(48)53-35-29(18-42)52-40(33(47)36(35)55-39-32(46)31(45)28(43)19-51-39)54-34-25(13-11-21(4)5)15-26(30(44)38(49)50-8)16-27(34)14-24(23(7)17-41)12-10-20(2)3/h9-11,15-16,24,28-33,35-36,39-47H,7,12-14,17-19H2,1-6,8H3/b22-9+/t24-,28-,29-,30+,31+,32-,33-,35-,36-,39+,40+/m1/s1

InChI Key

AEBTWQOWEKRQIC-HQRFNKIYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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	2.07	ALOGPS
logP	3.28	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	11.69	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	231.13 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	200.82 m³·mol⁻¹	ChemAxon
Polarizability	82.31 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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 C (NP0038684)

MOL for NP0038684 (cavaol C)

3D MOL for NP0038684 (cavaol C)

3D SDF for NP0038684 (cavaol C)

3D-SDF for NP0038684 (cavaol C)

PDB for NP0038684 (cavaol C)

3D PDB for NP0038684 (cavaol C)

SMILES for NP0038684 (cavaol C)

INCHI for NP0038684 (cavaol C)

Structure for NP0038684 (cavaol C)

3D Structure for NP0038684 (cavaol C)