NP-MRD: Showing NP-Card for (3,4,5-trihydroxy-6-{[4-methoxy-3a,6,6,9b,11a-pentamethyl-1-(6-methylhept-5-en-2-yl)-7-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-2-yl]oxy}oxan-2-yl)methyl acetate (NP0229479)

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Record Information

Version

1.0

Created at

2022-09-06 09:33:10 UTC

Updated at

2022-09-06 09:33:10 UTC

NP-MRD ID

NP0229479

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061308222D          

 57 62  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
    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
    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
    0.8106    2.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0832    0.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4904    0.0569    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
   -3.4116   -1.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    2.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983    2.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8953    0.1422    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
    0.1278    2.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
    7.4271    0.7729    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
   -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
    4.7104    1.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    3.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1817    3.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620    2.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0423   -0.5037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1756   -0.6337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2392    0.6277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2290   -1.0068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3228   -0.4462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6786    2.1796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6133    1.1781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0226    1.0135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6356   -0.7553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8029    1.0634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6481    2.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5693    1.1493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0544    2.4700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 15 14  1  0  0  0  0
 17 16  1  0  0  0  0
 22  1  1  0  0  0  0
 22  2  1  0  0  0  0
 22 12  2  0  0  0  0
 23  3  1  0  0  0  0
 23 13  1  0  0  0  0
 24  4  1  0  0  0  0
 25 14  1  0  0  0  0
 26 18  2  0  0  0  0
 26 25  1  0  0  0  0
 27 20  1  0  0  0  0
 28 18  1  0  0  0  0
 29 19  1  0  0  0  0
 30 21  1  0  0  0  0
 31 15  1  0  0  0  0
 32 23  1  0  0  0  0
 32 29  1  0  0  0  0
 33 27  1  0  0  0  0
 34 30  1  0  0  0  0
 35 34  1  0  0  0  0
 36 33  1  0  0  0  0
 37 35  1  0  0  0  0
 38 28  1  0  0  0  0
 39 36  1  0  0  0  0
 40 37  1  0  0  0  0
 41  5  1  0  0  0  0
 41  6  1  0  0  0  0
 41 26  1  0  0  0  0
 41 31  1  0  0  0  0
 42  7  1  0  0  0  0
 42 16  1  0  0  0  0
 42 25  1  0  0  0  0
 42 38  1  0  0  0  0
 43  8  1  0  0  0  0
 43 17  1  0  0  0  0
 43 32  1  0  0  0  0
 44  9  1  0  0  0  0
 44 19  1  0  0  0  0
 44 38  1  0  0  0  0
 44 43  1  0  0  0  0
 45 24  2  0  0  0  0
 46 27  1  0  0  0  0
 47 33  1  0  0  0  0
 48 34  1  0  0  0  0
 49 35  1  0  0  0  0
 50 36  1  0  0  0  0
 51 37  1  0  0  0  0
 52 10  1  0  0  0  0
 52 28  1  0  0  0  0
 53 21  1  0  0  0  0
 53 24  1  0  0  0  0
 54 20  1  0  0  0  0
 54 39  1  0  0  0  0
 55 29  1  0  0  0  0
 55 40  1  0  0  0  0
 56 30  1  0  0  0  0
 56 40  1  0  0  0  0
 57 31  1  0  0  0  0
 57 39  1  0  0  0  0
M  END

     RDKit          3D

129134  0  0  0  0  0  0  0  0999 V2000
    0.7814   -0.9243   -4.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2527    0.0673   -3.5875 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3826   -0.3303   -2.2270 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8352   -0.4050   -1.9696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4721    0.3635   -1.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8062    1.4030   -0.3642 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0790    1.2085    1.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5701    1.1791    1.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2338    0.0848    0.4961 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6116    0.2599    0.7453 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1566   -0.8198    1.4368 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6329   -0.3714    2.6894 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6011    0.5990    2.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9049   -0.1437    2.2216 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7369    0.6335    1.4261 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5972   -1.4444    1.5176 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.3323   -1.3622    0.6946 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0313   -2.6486    0.2537 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9817    0.2528   -0.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4622   -0.9257   -1.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6383    1.5451   -1.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3823    1.6565   -0.6903 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3822    2.9184   -1.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1237    0.3280    1.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5823    0.5771   -0.2725 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.2846    5.5024    3.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0104    3.6271    2.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7048   -1.0914   -1.5122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4056   -2.2546   -1.1853 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7362   -1.9635   -1.0736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5424   -3.0732   -0.8803 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2215   -3.7374    0.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4021   -2.8917    1.5424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5929   -2.3131    1.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6626   -1.4220    3.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6165   -2.5424    1.2177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4228   -4.0363   -2.0417 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9236   -3.4091   -3.1812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0075   -4.4278   -2.3180 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.6159    0.3520    1.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0386    2.1546    1.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9521   -0.8833    0.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3348   -1.5650    1.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6306    1.3333    3.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3663    1.0605    1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3408   -0.3322    3.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2613    1.3886    1.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4342   -1.6206    0.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2362   -0.4698    1.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6645    1.0977    2.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2960    0.9317    1.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5048    2.4682   -0.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5569    2.0796   -1.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5119    4.3334   -0.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061308222D          

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M  END
> <DATABASE_ID>
NP0229479

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1C=C2C(CCC(OC3OCC(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/C44H72O13/c1-22(2)12-11-13-23(3)32-29(55-40-37(51)35(49)34(48)30(56-40)21-53-24(4)45)19-44(9)38-28(52-10)18-26-25(42(38,7)16-17-43(32,44)8)14-15-31(41(26,5)6)57-39-36(50)33(47)27(46)20-54-39/h12,18,23,25,27-40,46-51H,11,13-17,19-21H2,1-10H3

> <INCHI_KEY>
PEVRNEDRRNBORS-UHFFFAOYSA-N

> <FORMULA>
C44H72O13

> <MOLECULAR_WEIGHT>
809.0347

> <EXACT_MASS>
808.49729239

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
89.72972509528009

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.69

> <JCHEM_LOGP>
3.461623776333333

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.46167510152381

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.927843599339184

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580626108707

> <JCHEM_POLAR_SURFACE_AREA>
193.82999999999996

> <JCHEM_REFRACTIVITY>
210.60909999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3,4,5-trihydroxy-6-{[9-methoxy-1,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl]oxy}oxan-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       8.263   2.259   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.125   2.931   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.230   6.872   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.534   7.623   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.098   3.294   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.299   0.444   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.749   8.408   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.169   9.835   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.804   7.192   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.746   6.601   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.262   6.330   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.714   7.143   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.199   7.414   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.284   2.798   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.513   3.843   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.355   0.537   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      -3.114  11.050   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.279   7.403   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.368  -1.933   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.754   5.424   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.277   3.975   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.871   0.265   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.768   3.069   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.239   4.708   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.200   0.629   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.786   4.882   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.667   6.187   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.864   1.443   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.023  -0.363   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.575   0.160   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.341   2.891   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.304   1.676   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.245   4.518   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.825   3.162   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.481   2.669   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.793   3.704   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.238   5.695   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.206   6.237   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.729   4.789   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -7.546  -0.940   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      13.394  -1.183   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      15.380   1.172   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -2.294  -1.879   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       0.603  -0.833   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      14.333   4.069   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       1.145   2.199   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       3.776   1.892   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -4.920  -1.410   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      10.832   1.985   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -1.210   4.185   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -2.929   2.145   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      11.302   4.611   0.000  0.00  0.00           O+0
CONECT    1   22                                                            
CONECT    2   22                                                            
CONECT    3   23                                                            
CONECT    4   24                                                            
CONECT    5   41                                                            
CONECT    6   41                                                            
CONECT    7   42                                                            
CONECT    8   43                                                            
CONECT    9   44                                                            
CONECT   10   52                                                            
CONECT   11   12   13                                                       
CONECT   12   11   22                                                       
CONECT   13   11   23                                                       
CONECT   14   15   25                                                       
CONECT   15   14   31                                                       
CONECT   16   17   42                                                       
CONECT   17   16   43                                                       
CONECT   18   26   28                                                       
CONECT   19   29   44                                                       
CONECT   20   27   54                                                       
CONECT   21   30   53                                                       
CONECT   22    1    2   12                                                  
CONECT   23    3   13   32                                                  
CONECT   24    4   45   53                                                  
CONECT   25   14   26   42                                                  
CONECT   26   18   25   41                                                  
CONECT   27   20   33   46                                                  
CONECT   28   18   38   52                                                  
CONECT   29   19   32   55                                                  
CONECT   30   21   34   56                                                  
CONECT   31   15   41   57                                                  
CONECT   32   23   29   43                                                  
CONECT   33   27   36   47                                                  
CONECT   34   30   35   48                                                  
CONECT   35   34   37   49                                                  
CONECT   36   33   39   50                                                  
CONECT   37   35   40   51                                                  
CONECT   38   28   42   44                                                  
CONECT   39   36   54   57                                                  
CONECT   40   37   55   56                                                  
CONECT   41    5    6   26   31                                             
CONECT   42    7   16   25   38                                             
CONECT   43    8   17   32   44                                             
CONECT   44    9   19   38   43                                             
CONECT   45   24                                                            
CONECT   46   27                                                            
CONECT   47   33                                                            
CONECT   48   34                                                            
CONECT   49   35                                                            
CONECT   50   36                                                            
CONECT   51   37                                                            
CONECT   52   10   28                                                       
CONECT   53   21   24                                                       
CONECT   54   20   39                                                       
CONECT   55   29   40                                                       
CONECT   56   30   40                                                       
CONECT   57   31   39                                                       
MASTER        0    0    0    0    0    0    0    0   57    0  124    0
END

View in JSmol

Synonyms

Value	Source
(+)-Lactose	ChEBI
(Gal)1 (GLC)1	ChEBI
1-beta-D-Galactopyranosyl-4-D-glucopyranose	ChEBI
4-(beta-D-Galactosido)-D-glucose	ChEBI
4-O-beta-D-Galactopyranosyl-D-glucose	ChEBI
beta-D-Gal-(1->4)-D-GLC	ChEBI
beta-D-Galp-(1->4)-D-GLCP	ChEBI
beta-Gal1,4-GLC	ChEBI
D-Lactose	ChEBI
Galbeta1-4GLC	ChEBI
Lac	ChEBI
Lactobiose	ChEBI
Laktobiose	ChEBI
Laktose	ChEBI
Milchzucker	ChEBI
Milk sugar	ChEBI
Lactose, anhydrous	Kegg
1-b-D-Galactopyranosyl-4-D-glucopyranose	Generator
1-Β-D-galactopyranosyl-4-D-glucopyranose	Generator
4-(b-D-Galactosido)-D-glucose	Generator
4-(Β-D-galactosido)-D-glucose	Generator
4-O-b-D-Galactopyranosyl-D-glucose	Generator
4-O-Β-D-galactopyranosyl-D-glucose	Generator
b-D-Gal-(1->4)-D-GLC	Generator
Β-D-gal-(1->4)-D-GLC	Generator
b-D-Galp-(1->4)-D-GLCP	Generator
Β-D-galp-(1->4)-D-GLCP	Generator
b-Gal1,4-GLC	Generator
Β-gal1,4-GLC	Generator
3beta,16beta-Dihydroxy-7beta-methoxycucurbita-5,24-diene-3-O-beta-D-xylopyranoside-16-O-(6-O-acetyl)-beta-D-glucopyranoside	HMDB
GM(m)	HMDB
GMM	HMDB
(3,4,5-Trihydroxy-6-{[9-methoxy-1,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl]oxy}oxan-2-yl)methyl acetic acid	Generator

Chemical Formula

C₄₄H₇₂O₁₃

Average Mass

809.0347 Da

Monoisotopic Mass

808.49729 Da

IUPAC Name

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

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1C=C2C(CCC(OC3OCC(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/C44H72O13/c1-22(2)12-11-13-23(3)32-29(55-40-37(51)35(49)34(48)30(56-40)21-53-24(4)45)19-44(9)38-28(52-10)18-26-25(42(38,7)16-17-43(32,44)8)14-15-31(41(26,5)6)57-39-36(50)33(47)27(46)20-54-39/h12,18,23,25,27-40,46-51H,11,13-17,19-21H2,1-10H3

InChI Key

PEVRNEDRRNBORS-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

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 o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

O-glycosyl compound
Disaccharide
Oxane
Secondary alcohol
Hemiacetal
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

glycosylglucose (CHEBI:17716 )
Disaccharides (C00243 )

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	3.69	ALOGPS
logP	3.46	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	11.93	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	193.83 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	210.61 m³·mol⁻¹	ChemAxon
Polarizability	89.73 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

Not Available

DrugBank ID

DB04465

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB001145

KNApSAcK ID

C00001136

Chemspider ID

Not Available

KEGG Compound ID

C00243

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Lactose

METLIN ID

Not Available

PubChem Compound

440995

PDB ID

Not Available

ChEBI ID

17716

Good Scents ID

Not Available

References

General References

Tanaka K, Yamamoto M, Matsumoto M, Saito M, Funabashi M, Yoshimatsu S: [An outbreak of food poisoning suspected due to Aeromonas and characteristics of the isolated strains]. Nihon Koshu Eisei Zasshi. 1992 Sep;39(9):707-13. [PubMed:1292745 ]
Nakatani S, Mano H, Im R, Shimizu J, Wada M: Glucosamine regulates differentiation of a chondrogenic cell line, ATDC5. Biol Pharm Bull. 2007 Mar;30(3):433-8. doi: 10.1248/bpb.30.433. [PubMed:17329833 ]
Buchini S, Buschiazzo A, Withers SG: A new generation of specific Trypanosoma cruzi trans-sialidase inhibitors. Angew Chem Int Ed Engl. 2008;47(14):2700-3. doi: 10.1002/anie.200705435. [PubMed:18300214 ]
Delaine T, Cumpstey I, Ingrassia L, Le Mercier M, Okechukwu P, Leffler H, Kiss R, Nilsson UJ: Galectin-inhibitory thiodigalactoside ester derivatives have antimigratory effects in cultured lung and prostate cancer cells. J Med Chem. 2008 Dec 25;51(24):8109-14. doi: 10.1021/jm801077j. [PubMed:19053747 ]
Adhya M, Singha B, Chatterjee BP: Macoma birmanica agglutinin recognizes glycoside clusters of beta-GlcNAc/Glc and alpha-Man. Carbohydr Res. 2009 Dec 14;344(18):2489-95. doi: 10.1016/j.carres.2009.08.043. Epub 2009 Sep 30. [PubMed:19846069 ]
LOTUS database [Link]

Showing NP-Card for (3,4,5-trihydroxy-6-{[4-methoxy-3a,6,6,9b,11a-pentamethyl-1-(6-methylhept-5-en-2-yl)-7-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-2-yl]oxy}oxan-2-yl)methyl acetate (NP0229479)

MOL for NP0229479 ((3,4,5-trihydroxy-6-{[4-methoxy-3a,6,6,9b,11a-pentamethyl-1-(6-methylhept-5-en-2-yl)-7-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-2-yl]oxy}oxan-2-yl)methyl acetate)

3D MOL for NP0229479 ((3,4,5-trihydroxy-6-{[4-methoxy-3a,6,6,9b,11a-pentamethyl-1-(6-methylhept-5-en-2-yl)-7-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-2-yl]oxy}oxan-2-yl)methyl acetate)

3D SDF for NP0229479 ((3,4,5-trihydroxy-6-{[4-methoxy-3a,6,6,9b,11a-pentamethyl-1-(6-methylhept-5-en-2-yl)-7-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-2-yl]oxy}oxan-2-yl)methyl acetate)

3D-SDF for NP0229479 ((3,4,5-trihydroxy-6-{[4-methoxy-3a,6,6,9b,11a-pentamethyl-1-(6-methylhept-5-en-2-yl)-7-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-2-yl]oxy}oxan-2-yl)methyl acetate)

PDB for NP0229479 ((3,4,5-trihydroxy-6-{[4-methoxy-3a,6,6,9b,11a-pentamethyl-1-(6-methylhept-5-en-2-yl)-7-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-2-yl]oxy}oxan-2-yl)methyl acetate)

3D PDB for NP0229479 ((3,4,5-trihydroxy-6-{[4-methoxy-3a,6,6,9b,11a-pentamethyl-1-(6-methylhept-5-en-2-yl)-7-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-2-yl]oxy}oxan-2-yl)methyl acetate)

SMILES for NP0229479 ((3,4,5-trihydroxy-6-{[4-methoxy-3a,6,6,9b,11a-pentamethyl-1-(6-methylhept-5-en-2-yl)-7-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-2-yl]oxy}oxan-2-yl)methyl acetate)

INCHI for NP0229479 ((3,4,5-trihydroxy-6-{[4-methoxy-3a,6,6,9b,11a-pentamethyl-1-(6-methylhept-5-en-2-yl)-7-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-2-yl]oxy}oxan-2-yl)methyl acetate)

Structure for NP0229479 ((3,4,5-trihydroxy-6-{[4-methoxy-3a,6,6,9b,11a-pentamethyl-1-(6-methylhept-5-en-2-yl)-7-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-2-yl]oxy}oxan-2-yl)methyl acetate)

3D Structure for NP0229479 ((3,4,5-trihydroxy-6-{[4-methoxy-3a,6,6,9b,11a-pentamethyl-1-(6-methylhept-5-en-2-yl)-7-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1h,2h,3h,3bh,4h,7h,8h,9h,9ah,10h,11h-cyclopenta[a]phenanthren-2-yl]oxy}oxan-2-yl)methyl acetate)