NP-MRD: Showing NP-Card for 2-({2-[(1-{1,4-dihydroxy-8,11-dimethyl-3,7,9-trioxatricyclo[6.3.0.0²,⁶]undecan-5-yl}-9a,11a-dimethyl-1h,2h,4h,5h,5ah,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol (NP0163821)

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Record Information

Version

2.0

Created at

2022-09-02 22:34:08 UTC

Updated at

2022-09-02 22:34:08 UTC

NP-MRD ID

NP0163821

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-({2-[(1-{1,4-dihydroxy-8,11-dimethyl-3,7,9-trioxatricyclo[6.3.0.0²,⁶]undecan-5-yl}-9a,11a-dimethyl-1h,2h,4h,5h,5ah,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

Description

2-({2-[(14-{1,4-Dihydroxy-8,11-dimethyl-3,7,9-trioxatricyclo[6.3.0.0²,⁶]Undecan-5-yl}-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-1(10),11-dien-5-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 2-({2-[(1-{1,4-dihydroxy-8,11-dimethyl-3,7,9-trioxatricyclo[6.3.0.0²,⁶]undecan-5-yl}-9a,11a-dimethyl-1h,2h,4h,5h,5ah,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol is found in Vernonia colorata. 2-({2-[(14-{1,4-Dihydroxy-8,11-dimethyl-3,7,9-trioxatricyclo[6.3.0.0²,⁶]Undecan-5-yl}-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-1(10),11-dien-5-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261501122D          

 57 65  0  0  0  0            999 V2000
    6.5909   -3.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7984   -3.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1471   -4.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4642   -3.6601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6935   -2.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8690   -2.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4132   -2.0917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646   -1.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1184   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5814   -0.0832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3987   -1.5420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7474   -2.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5181   -2.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3427   -2.8140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4416    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613   -0.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931   -1.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128   -2.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6007   -2.2555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5052   -1.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0370   -1.8199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7855   -0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5976   -0.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2537    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5340    0.9934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0022    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901    1.4789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6582    2.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1539    1.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6857    2.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9385    2.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4067    3.5162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7507    3.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310    3.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2825    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0946    2.5452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2 14  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 16 24  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 20 34  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 36 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 49 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 47 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  END

     RDKit          3D

119127  0  0  0  0  0  0  0  0999 V2000
    9.3181    1.5979    3.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9738    3.7395    1.5761 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7669    3.3234    0.5161 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8664    4.3521    0.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    3.1495   -0.5916 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9444    1.8266   -0.9630 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5703    1.0117    0.1160 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6109    0.3656    0.8441 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3708    0.8370    0.4397 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3479   -0.0359    0.6838 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2514    0.3592   -2.0241 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8907   -0.9944   -1.8791 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7805   -1.8655   -1.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314   -1.2873   -1.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2560   -1.6617   -1.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2808   -1.0185   -1.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8685   -0.0100   -2.3846 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -5.9063    0.5396    2.5045 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8913    0.0807    3.4219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8865    0.7944    4.6045 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9031    0.0944    5.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4643   -1.2242    5.6683 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4103    1.6462   -1.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3528    0.3057   -0.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004261501122D          

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M  END
> <DATABASE_ID>
NP0163821

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1COC2(C)OC3C(OC(O)C3C3CC=C4C5=C(CCC34C)C3(C)CCC(CC3CC5)OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)C12O

> <INCHI_IDENTIFIER>
InChI=1S/C41H62O16/c1-17-16-51-40(4)41(17,50)34-32(57-40)26(35(49)56-34)23-8-7-21-20-6-5-18-13-19(9-11-38(18,2)22(20)10-12-39(21,23)3)52-37-33(30(47)28(45)25(15-43)54-37)55-36-31(48)29(46)27(44)24(14-42)53-36/h7,17-19,23-37,42-50H,5-6,8-16H2,1-4H3

> <INCHI_KEY>
XXHCZXMNBAXGQV-UHFFFAOYSA-N

> <FORMULA>
C41H62O16

> <MOLECULAR_WEIGHT>
810.931

> <EXACT_MASS>
810.403785916

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
87.26798898544081

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({2-[(14-{1,4-dihydroxy-8,11-dimethyl-3,7,9-trioxatricyclo[6.3.0.0²,⁶]undecan-5-yl}-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(10),11-dien-5-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.73

> <JCHEM_LOGP>
-0.7053176750000038

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.969196827751201

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.482233286590555

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810837668792747

> <JCHEM_POLAR_SURFACE_AREA>
246.67999999999995

> <JCHEM_REFRACTIVITY>
196.45120000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({2-[(14-{1,4-dihydroxy-8,11-dimethyl-3,7,9-trioxatricyclo[6.3.0.0²,⁶]undecan-5-yl}-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(10),11-dien-5-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0      12.303  -7.179   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.824  -6.751   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.608  -7.696   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       8.333  -6.832   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.761  -5.353   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.222  -5.403   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.238  -3.905   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       9.454  -2.959   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.882  -1.480   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.421  -1.430   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      12.285  -0.155   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      11.944  -2.878   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      10.728  -3.824   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.300  -5.303   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      11.840  -5.253   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       8.937  -0.264   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.365   1.215   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.090   2.079   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.874   1.134   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.358   1.405   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.366   0.228   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.889  -1.221   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.405  -1.492   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.398  -0.314   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.069  -1.700   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.850   0.499   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.373  -0.949   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.857  -0.678   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.341  -0.407   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.182   1.041   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.810   2.218   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.326   1.947   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.319   3.125   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.835   2.854   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.698   1.312   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.691   0.135   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.168  -1.314   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -3.160  -2.491   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.637  -3.939   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.121  -4.210   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -4.676  -2.220   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -5.669  -3.397   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -5.200  -0.771   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -6.716  -0.500   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -4.207   0.406   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -4.730   1.854   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -3.737   3.032   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -2.221   2.761   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -1.229   3.938   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.287   3.667   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       1.280   4.844   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -1.752   5.386   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -0.759   6.564   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -3.268   5.657   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -3.791   7.106   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -4.261   4.480   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -5.777   4.751   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7   14                                             
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10   16                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12    8   14                                                  
CONECT   14   13    2    5   15                                             
CONECT   15   14                                                            
CONECT   16    9   17   24                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21   34                                                  
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   16   19   25                                             
CONECT   25   24                                                            
CONECT   26   21   27   28   32                                             
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   26   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   20                                                       
CONECT   35   30   36                                                       
CONECT   36   35   37   45                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   38   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   36   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   56                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   52                                                  
CONECT   50   49   51                                                       
CONECT   51   50                                                            
CONECT   52   49   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   47   57                                                  
CONECT   57   56                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  130    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₆₂O₁₆

Average Mass

810.9310 Da

Monoisotopic Mass

810.40379 Da

IUPAC Name

2-({2-[(14-{1,4-dihydroxy-8,11-dimethyl-3,7,9-trioxatricyclo[6.3.0.0²,⁶]undecan-5-yl}-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(10),11-dien-5-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1COC2(C)OC3C(OC(O)C3C3CC=C4C5=C(CCC34C)C3(C)CCC(CC3CC5)OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)C12O

InChI Identifier

InChI=1S/C41H62O16/c1-17-16-51-40(4)41(17,50)34-32(57-40)26(35(49)56-34)23-8-7-21-20-6-5-18-13-19(9-11-38(18,2)22(20)10-12-39(21,23)3)52-37-33(30(47)28(45)25(15-43)54-37)55-36-31(48)29(46)27(44)24(14-42)53-36/h7,17-19,23-37,42-50H,5-6,8-16H2,1-4H3

InChI Key

XXHCZXMNBAXGQV-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
Vernonia colorata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Steroidal glycoside
24-hydroxysteroid
Steroid
Disaccharide
Glycosyl compound
O-glycosyl compound
Furofuran
Ketal
Oxane
Tetrahydrofuran
Tertiary alcohol
Hemiacetal
Secondary alcohol
Organoheterocyclic compound
Acetal
Oxacycle
Polyol
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Primary 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	0.73	ALOGPS
logP	-0.71	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	11.48	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	246.68 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	196.45 m³·mol⁻¹	ChemAxon
Polarizability	87.27 Å³	ChemAxon
Number of Rings	9	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

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72951375

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-({2-[(1-{1,4-dihydroxy-8,11-dimethyl-3,7,9-trioxatricyclo[6.3.0.0²,⁶]undecan-5-yl}-9a,11a-dimethyl-1h,2h,4h,5h,5ah,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol (NP0163821)

MOL for NP0163821 (2-({2-[(1-{1,4-dihydroxy-8,11-dimethyl-3,7,9-trioxatricyclo[6.3.0.0²,⁶]undecan-5-yl}-9a,11a-dimethyl-1h,2h,4h,5h,5ah,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol)

3D MOL for NP0163821 (2-({2-[(1-{1,4-dihydroxy-8,11-dimethyl-3,7,9-trioxatricyclo[6.3.0.0²,⁶]undecan-5-yl}-9a,11a-dimethyl-1h,2h,4h,5h,5ah,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol)

3D SDF for NP0163821 (2-({2-[(1-{1,4-dihydroxy-8,11-dimethyl-3,7,9-trioxatricyclo[6.3.0.0²,⁶]undecan-5-yl}-9a,11a-dimethyl-1h,2h,4h,5h,5ah,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol)

3D-SDF for NP0163821 (2-({2-[(1-{1,4-dihydroxy-8,11-dimethyl-3,7,9-trioxatricyclo[6.3.0.0²,⁶]undecan-5-yl}-9a,11a-dimethyl-1h,2h,4h,5h,5ah,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol)

PDB for NP0163821 (2-({2-[(1-{1,4-dihydroxy-8,11-dimethyl-3,7,9-trioxatricyclo[6.3.0.0²,⁶]undecan-5-yl}-9a,11a-dimethyl-1h,2h,4h,5h,5ah,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol)

3D PDB for NP0163821 (2-({2-[(1-{1,4-dihydroxy-8,11-dimethyl-3,7,9-trioxatricyclo[6.3.0.0²,⁶]undecan-5-yl}-9a,11a-dimethyl-1h,2h,4h,5h,5ah,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol)

SMILES for NP0163821 (2-({2-[(1-{1,4-dihydroxy-8,11-dimethyl-3,7,9-trioxatricyclo[6.3.0.0²,⁶]undecan-5-yl}-9a,11a-dimethyl-1h,2h,4h,5h,5ah,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol)

INCHI for NP0163821 (2-({2-[(1-{1,4-dihydroxy-8,11-dimethyl-3,7,9-trioxatricyclo[6.3.0.0²,⁶]undecan-5-yl}-9a,11a-dimethyl-1h,2h,4h,5h,5ah,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol)

Structure for NP0163821 (2-({2-[(1-{1,4-dihydroxy-8,11-dimethyl-3,7,9-trioxatricyclo[6.3.0.0²,⁶]undecan-5-yl}-9a,11a-dimethyl-1h,2h,4h,5h,5ah,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol)

3D Structure for NP0163821 (2-({2-[(1-{1,4-dihydroxy-8,11-dimethyl-3,7,9-trioxatricyclo[6.3.0.0²,⁶]undecan-5-yl}-9a,11a-dimethyl-1h,2h,4h,5h,5ah,6h,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol)