NP-MRD: Showing NP-Card for {6-[(7-{[5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-4-methoxy-3a,6,6,9b,11a-pentamethyl-1-(6-methylhept-5-en-2-yl)-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-2-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate (NP0269345)

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Record Information

Version

2.0

Created at

2022-09-08 14:46:42 UTC

Updated at

2022-09-08 14:46:42 UTC

NP-MRD ID

NP0269345

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{6-[(7-{[5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-4-methoxy-3a,6,6,9b,11a-pentamethyl-1-(6-methylhept-5-en-2-yl)-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-2-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate

Description

Hebevinoside V belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus. Hebevinoside V is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, hebevinoside V has been detected, but not quantified in, mushrooms. {6-[(7-{[5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-4-methoxy-3a,6,6,9b,11a-pentamethyl-1-(6-methylhept-5-en-2-yl)-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-2-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate is found in Hebeloma vinosophyllum. This could make hebevinoside V a potential biomarker for the consumption of these foods.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 05061308492D          

 60 65  0  0  0  0            999 V2000
   -1.3574    6.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4856    5.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1616    4.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5568   -1.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5195   -0.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4264    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4239    1.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3377    3.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218    4.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6596    1.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3029    0.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4729    4.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1620    5.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9665    3.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1498    3.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9620    3.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256    3.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0832    0.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6683    5.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1493    3.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9877   -0.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8983    2.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544    1.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7145    0.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2423    2.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    3.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0838   -0.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3079    0.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1468    1.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1626    0.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2741    2.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3347    1.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7934    1.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0423   -0.5037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5693    1.1493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 16 15  1  0  0  0  0
 18 17  1  0  0  0  0
 23  1  1  0  0  0  0
 23  2  1  0  0  0  0
 23 13  2  0  0  0  0
 24  3  1  0  0  0  0
 24 14  1  0  0  0  0
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 26  5  1  0  0  0  0
 27 15  1  0  0  0  0
 28 19  2  0  0  0  0
 28 27  1  0  0  0  0
 29 19  1  0  0  0  0
 30 20  1  0  0  0  0
 31 22  1  0  0  0  0
 32 21  1  0  0  0  0
 33 16  1  0  0  0  0
 34 24  1  0  0  0  0
 34 30  1  0  0  0  0
 35 32  1  0  0  0  0
 36 31  1  0  0  0  0
 37 35  1  0  0  0  0
 38 36  1  0  0  0  0
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 41 38  1  0  0  0  0
 42 39  1  0  0  0  0
 43  6  1  0  0  0  0
 43  7  1  0  0  0  0
 43 28  1  0  0  0  0
 43 33  1  0  0  0  0
 44  8  1  0  0  0  0
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 46 10  1  0  0  0  0
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 59 32  1  0  0  0  0
 59 42  1  0  0  0  0
 60 33  1  0  0  0  0
 60 41  1  0  0  0  0
M  END


  Mrv0541 05061308492D          

 60 65  0  0  0  0            999 V2000
   -1.3574    6.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4856    5.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1616    4.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5568   -1.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5195   -0.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4264    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4239    1.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3377    3.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218    4.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6596    1.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3029    0.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4729    4.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1620    5.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1498    3.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9620    3.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256    3.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7135    3.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3665    1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0832    0.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4116   -1.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3079    0.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1468    1.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1626    0.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2741    2.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7934    1.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0423   -0.5037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0269345

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1C=C2C(CCC(OC3OCC(OC(C)=O)C(O)C3O)C2(C)C)C2(C)CCC3(C)C(C(C)CCC=C(C)C)C(CC3(C)C12)OC1OC(COC(C)=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C46H74O14/c1-23(2)13-12-14-24(3)34-30(58-42-39(53)37(51)35(49)32(59-42)21-55-25(4)47)20-46(10)40-29(54-11)19-28-27(44(40,8)17-18-45(34,46)9)15-16-33(43(28,6)7)60-41-38(52)36(50)31(22-56-41)57-26(5)48/h13,19,24,27,29-42,49-53H,12,14-18,20-22H2,1-11H3

> <INCHI_KEY>
AMBFYXVSRGPNHQ-UHFFFAOYSA-N

> <FORMULA>
C46H74O14

> <MOLECULAR_WEIGHT>
851.0714

> <EXACT_MASS>
850.507857076

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
94.36776126933805

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{6-[(5-{[5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-9-methoxy-1,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate

> <ALOGPS_LOGP>
4.34

> <JCHEM_LOGP>
3.9027491866666644

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.490480791314184

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.94147324666991

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6490850032562943

> <JCHEM_POLAR_SURFACE_AREA>
199.89999999999995

> <JCHEM_REFRACTIVITY>
219.76059999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{6-[(5-{[5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-9-methoxy-1,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -2.534  12.477   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.640  10.840   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.302   8.829   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.639  -3.449   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.903  -0.277   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.263   2.259   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.125   2.931   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.230   6.872   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.534   7.623   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.098   3.294   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.299   0.444   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.749   8.408   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.169   9.835   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.804   7.192   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.746   6.601   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.262   6.330   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.714   7.143   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.199   7.414   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.284   2.798   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.513   3.843   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.649   0.106   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.355   0.537   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.114  11.050   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.279   7.403   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.368  -1.933   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.910  -1.454   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.754   5.424   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.277   3.975   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.768   3.069   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.239   4.708   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.871   0.265   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.200   0.629   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.786   4.882   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.667   6.187   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.023  -0.363   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.864   1.443   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.575   0.160   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.341   2.891   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.304   1.676   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.245   4.518   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.825   3.162   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.481   2.669   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.793   3.704   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.238   5.695   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.206   6.237   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.729   4.789   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -7.546  -0.940   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      15.434  -2.902   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -2.294  -1.879   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      15.380   1.172   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       0.603  -0.833   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      14.333   4.069   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       1.145   2.199   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       3.776   1.892   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -4.920  -1.410   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      10.832   1.985   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      13.394  -1.183   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -1.210   4.185   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      -2.929   2.145   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      11.302   4.611   0.000  0.00  0.00           O+0
CONECT    1   23                                                            
CONECT    2   23                                                            
CONECT    3   24                                                            
CONECT    4   25                                                            
CONECT    5   26                                                            
CONECT    6   43                                                            
CONECT    7   43                                                            
CONECT    8   44                                                            
CONECT    9   45                                                            
CONECT   10   46                                                            
CONECT   11   54                                                            
CONECT   12   13   14                                                       
CONECT   13   12   23                                                       
CONECT   14   12   24                                                       
CONECT   15   16   27                                                       
CONECT   16   15   33                                                       
CONECT   17   18   44                                                       
CONECT   18   17   45                                                       
CONECT   19   28   29                                                       
CONECT   20   30   46                                                       
CONECT   21   32   55                                                       
CONECT   22   31   56                                                       
CONECT   23    1    2   13                                                  
CONECT   24    3   14   34                                                  
CONECT   25    4   47   55                                                  
CONECT   26    5   48   57                                                  
CONECT   27   15   28   44                                                  
CONECT   28   19   27   43                                                  
CONECT   29   19   40   54                                                  
CONECT   30   20   34   58                                                  
CONECT   31   22   36   57                                                  
CONECT   32   21   35   59                                                  
CONECT   33   16   43   60                                                  
CONECT   34   24   30   45                                                  
CONECT   35   32   37   49                                                  
CONECT   36   31   38   50                                                  
CONECT   37   35   39   51                                                  
CONECT   38   36   41   52                                                  
CONECT   39   37   42   53                                                  
CONECT   40   29   44   46                                                  
CONECT   41   38   56   60                                                  
CONECT   42   39   58   59                                                  
CONECT   43    6    7   28   33                                             
CONECT   44    8   17   27   40                                             
CONECT   45    9   18   34   46                                             
CONECT   46   10   20   40   45                                             
CONECT   47   25                                                            
CONECT   48   26                                                            
CONECT   49   35                                                            
CONECT   50   36                                                            
CONECT   51   37                                                            
CONECT   52   38                                                            
CONECT   53   39                                                            
CONECT   54   11   29                                                       
CONECT   55   21   25                                                       
CONECT   56   22   41                                                       
CONECT   57   26   31                                                       
CONECT   58   30   42                                                       
CONECT   59   32   42                                                       
CONECT   60   33   41                                                       
MASTER        0    0    0    0    0    0    0    0   60    0  130    0
END

View in JSmol

Synonyms

Value	Source
3beta,16beta-Dihydroxy-7beta-methoxycucurbita-5,24-diene-3-O-(4-O-acetyl)-beta-D-xylopyranoside-16-O-(6-O-acetyl)-beta-D-glucopyranoside	HMDB
{6-[(5-{[5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-9-methoxy-1,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetic acid	Generator

Chemical Formula

C₄₆H₇₄O₁₄

Average Mass

851.0714 Da

Monoisotopic Mass

850.50786 Da

IUPAC Name

{6-[(5-{[5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-9-methoxy-1,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1C=C2C(CCC(OC3OCC(OC(C)=O)C(O)C3O)C2(C)C)C2(C)CCC3(C)C(C(C)CCC=C(C)C)C(CC3(C)C12)OC1OC(COC(C)=O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C46H74O14/c1-23(2)13-12-14-24(3)34-30(58-42-39(53)37(51)35(49)32(59-42)21-55-25(4)47)20-46(10)40-29(54-11)19-28-27(44(40,8)17-18-45(34,46)9)15-16-33(43(28,6)7)60-41-38(52)36(50)31(22-56-41)57-26(5)48/h13,19,24,27,29-42,49-53H,12,14-18,20-22H2,1-11H3

InChI Key

AMBFYXVSRGPNHQ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Hebeloma vinosophyllum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Cucurbitacin glycosides

Alternative Parents

Substituents

Cucurbitacin glycoside skeleton
Cucurbitacin skeleton
Triterpenoid
Delta-5-steroid
Glycosyl compound
O-glycosyl compound
Oxane
Dicarboxylic acid or derivatives
Monosaccharide
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Polyol
Dialkyl ether
Ether
Acetal
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Organic oxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.34	ALOGPS
logP	3.9	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	11.94	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	199.9 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	219.76 m³·mol⁻¹	ChemAxon
Polarizability	94.37 Å³	ChemAxon
Number of Rings	6	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

HMDB ID

HMDB0035981

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB014786

KNApSAcK ID

C00023920

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

73818216

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {6-[(7-{[5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-4-methoxy-3a,6,6,9b,11a-pentamethyl-1-(6-methylhept-5-en-2-yl)-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-2-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate (NP0269345)

MOL for NP0269345 ({6-[(7-{[5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-4-methoxy-3a,6,6,9b,11a-pentamethyl-1-(6-methylhept-5-en-2-yl)-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-2-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate)

3D MOL for NP0269345 ({6-[(7-{[5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-4-methoxy-3a,6,6,9b,11a-pentamethyl-1-(6-methylhept-5-en-2-yl)-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-2-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate)

3D SDF for NP0269345 ({6-[(7-{[5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-4-methoxy-3a,6,6,9b,11a-pentamethyl-1-(6-methylhept-5-en-2-yl)-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-2-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate)

3D-SDF for NP0269345 ({6-[(7-{[5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-4-methoxy-3a,6,6,9b,11a-pentamethyl-1-(6-methylhept-5-en-2-yl)-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-2-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate)

PDB for NP0269345 ({6-[(7-{[5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-4-methoxy-3a,6,6,9b,11a-pentamethyl-1-(6-methylhept-5-en-2-yl)-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-2-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate)

3D PDB for NP0269345 ({6-[(7-{[5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-4-methoxy-3a,6,6,9b,11a-pentamethyl-1-(6-methylhept-5-en-2-yl)-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-2-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate)

SMILES for NP0269345 ({6-[(7-{[5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-4-methoxy-3a,6,6,9b,11a-pentamethyl-1-(6-methylhept-5-en-2-yl)-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-2-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate)

INCHI for NP0269345 ({6-[(7-{[5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-4-methoxy-3a,6,6,9b,11a-pentamethyl-1-(6-methylhept-5-en-2-yl)-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-2-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate)

Structure for NP0269345 ({6-[(7-{[5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-4-methoxy-3a,6,6,9b,11a-pentamethyl-1-(6-methylhept-5-en-2-yl)-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-2-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate)

3D Structure for NP0269345 ({6-[(7-{[5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-4-methoxy-3a,6,6,9b,11a-pentamethyl-1-(6-methylhept-5-en-2-yl)-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-2-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate)