NP-MRD: Showing NP-Card for 6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 10-hydroxy-2,2,9,9,12a,14b-hexamethyl-3,4,5,6b,7,8,8a,10,11,12,12b,13,14,14a-tetradecahydro-1h-picene-4a-carboxylate (NP0164172)

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Record Information

Version

2.0

Created at

2022-09-02 22:59:59 UTC

Updated at

2022-09-02 22:59:59 UTC

NP-MRD ID

NP0164172

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 10-hydroxy-2,2,9,9,12a,14b-hexamethyl-3,4,5,6b,7,8,8a,10,11,12,12b,13,14,14a-tetradecahydro-1h-picene-4a-carboxylate

Description

6-({[3,4-Dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 10-hydroxy-2,2,9,9,12a,14b-hexamethyl-1,2,3,4,4a,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydropicene-4a-carboxylate belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. 6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 10-hydroxy-2,2,9,9,12a,14b-hexamethyl-3,4,5,6b,7,8,8a,10,11,12,12b,13,14,14a-tetradecahydro-1h-picene-4a-carboxylate is found in Schefflera bodinieri. 6-({[3,4-Dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 10-hydroxy-2,2,9,9,12a,14b-hexamethyl-1,2,3,4,4a,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydropicene-4a-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201501222D          

 64 71  0  0  0  0            999 V2000
   10.3638    4.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    5.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263    5.0822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    5.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888    5.7967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    5.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888    4.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    4.3677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    3.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888    2.9388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513    3.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    2.9388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    2.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    1.5099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    0.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763   -0.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8136   -3.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7321   -3.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3638   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2205   -0.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1390   -1.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7763   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3638   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763    0.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638    0.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638    1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9388    1.5099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763    2.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638    2.9388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    4.3677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513    5.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    5.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513    6.5112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263    6.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    7.2256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    6.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3638    7.2256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3638    5.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    5.7967    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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 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
 18 20  1  0  0  0  0
 20 21  1  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
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 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
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
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 37 40  1  0  0  0  0
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 29 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 20 48  1  0  0  0  0
 16 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
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 51 53  1  0  0  0  0
 14 53  1  0  0  0  0
 53 54  1  0  0  0  0
 11 55  1  0  0  0  0
 55 56  1  0  0  0  0
  6 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
  4 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  1  0  0  0  0
  2 63  1  0  0  0  0
 63 64  1  0  0  0  0
M  END

     RDKit          3D

140147  0  0  0  0  0  0  0  0999 V2000
   13.5592   -1.5706   -2.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7663   -1.9068   -0.7942 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4582   -1.6448   -1.0890 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5993   -1.5191   -0.0322 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1181   -0.1919   -0.0348 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7631   -0.1280   -0.1484 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2061    0.6245   -1.3026 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2096    1.5362   -1.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3554    0.9234   -2.3948 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1295    1.4380   -0.9552 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1263    0.7630   -0.2506 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4319   -0.1061   -1.0640 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294    0.2437   -1.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2764    0.2781   -0.0774 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9967    0.7302   -0.4737 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244    1.0262    0.6534 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0877    0.6276    0.4012 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7881    2.7376    0.4135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5159    1.0663    0.0135 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8415    0.0087    1.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0939   -0.7030    0.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5796   -1.9031    0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9348   -2.4071   -0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.1960   -1.5100    1.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2022   -0.4454    1.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8164   -0.1314    0.3555 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.1740    1.8606    0.9787 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6380   -3.1995    1.2522 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0164172

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2C(O)C(O)C(OCC3OC(OC(=O)C45CCC(C)(C)CC4(C)C4CCC6C(CCC7C(C)(C)C(O)CCC67C)C4=CC5)C(O)C(O)C3O)OC2CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C47H76O17/c1-21-30(50)32(52)35(55)40(60-21)63-38-26(18-48)61-39(37(57)34(38)54)59-19-27-31(51)33(53)36(56)41(62-27)64-42(58)47-15-12-23-22-8-11-28-44(4,5)29(49)13-14-45(28,6)24(22)9-10-25(23)46(47,7)20-43(2,3)16-17-47/h12,21-22,24-41,48-57H,8-11,13-20H2,1-7H3

> <INCHI_KEY>
AFOFBZMSEGOBMZ-UHFFFAOYSA-N

> <FORMULA>
C47H76O17

> <MOLECULAR_WEIGHT>
913.108

> <EXACT_MASS>
912.508250987

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
140

> <JCHEM_AVERAGE_POLARIZABILITY>
97.94395130250504

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 10-hydroxy-2,2,9,9,12a,14b-hexamethyl-1,2,3,4,4a,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydropicene-4a-carboxylate

> <ALOGPS_LOGP>
1.98

> <JCHEM_LOGP>
1.531956895333333

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.2010518616309

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.754329960969207

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826089009508

> <JCHEM_POLAR_SURFACE_AREA>
274.74999999999994

> <JCHEM_REFRACTIVITY>
224.86350000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 10-hydroxy-2,2,9,9,12a,14b-hexamethyl-3,4,5,6b,7,8,8a,10,11,12,12b,13,14,14a-tetradecahydro-1H-picene-4a-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0      19.346   8.153   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.576   9.487   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      17.036   9.487   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      16.266  10.820   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      14.726  10.820   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      13.956   9.487   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.726   8.153   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      16.266   8.153   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      13.956   6.819   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      14.726   5.486   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      12.416   6.819   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      11.646   5.486   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      10.106   5.486   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336   4.152   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      10.106   2.818   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       9.336   1.485   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.106   0.151   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       9.336  -1.183   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       7.796  -1.183   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      10.106  -2.516   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.566  -2.516   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.796  -3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.566  -5.184   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.119  -5.710   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.833  -6.700   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.106  -5.184   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.876  -3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.646  -5.184   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.416  -3.850   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.186  -5.184   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.726  -5.184   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      15.496  -3.850   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.726  -2.516   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.496  -1.183   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      17.036  -1.183   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      17.806  -2.516   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      19.346  -2.516   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      19.078  -1.000   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      20.793  -1.990   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      20.116  -3.850   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      21.656  -3.850   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      19.346  -5.184   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      17.806  -5.184   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      17.036  -3.850   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      16.266  -5.184   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      13.186  -2.516   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      12.416  -1.183   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.876  -1.183   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       7.796   1.485   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       7.026   0.151   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       7.026   2.818   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       5.486   2.818   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       7.796   4.152   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       7.026   5.486   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      11.646   8.153   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      12.416   9.487   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      11.646  10.820   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      12.416  12.154   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      17.036  12.154   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      16.266  13.488   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      18.576  12.154   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      19.346  13.488   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      19.346  10.820   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      20.886  10.820   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   63                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   59                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   56                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   55                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   53                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   49                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   27   48                                             
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23   27                                                       
CONECT   27   26   20   28   29                                             
CONECT   28   27                                                            
CONECT   29   27   30   46                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   44                                                  
CONECT   33   32   34   46                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   44                                                  
CONECT   37   36   38   39   40                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   37   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   32   36   45                                             
CONECT   45   44                                                            
CONECT   46   33   29   47                                                  
CONECT   47   46   48                                                       
CONECT   48   47   20                                                       
CONECT   49   16   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   14   54                                                  
CONECT   54   53                                                            
CONECT   55   11   56                                                       
CONECT   56   55    6   57                                                  
CONECT   57   56   58                                                       
CONECT   58   57                                                            
CONECT   59    4   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61    2   64                                                  
CONECT   64   63                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  142    0
END

View in JSmol

Synonyms

Value	Source
6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 10-hydroxy-2,2,9,9,12a,14b-hexamethyl-1,2,3,4,4a,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydropicene-4a-carboxylic acid	Generator

Chemical Formula

C₄₇H₇₆O₁₇

Average Mass

913.1080 Da

Monoisotopic Mass

912.50825 Da

IUPAC Name

6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 10-hydroxy-2,2,9,9,12a,14b-hexamethyl-1,2,3,4,4a,5,6b,7,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydropicene-4a-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1OC(OC2C(O)C(O)C(OCC3OC(OC(=O)C45CCC(C)(C)CC4(C)C4CCC6C(CCC7C(C)(C)C(O)CCC67C)C4=CC5)C(O)C(O)C3O)OC2CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C47H76O17/c1-21-30(50)32(52)35(55)40(60-21)63-38-26(18-48)61-39(37(57)34(38)54)59-19-27-31(51)33(53)36(56)41(62-27)64-42(58)47-15-12-23-22-8-11-28-44(4,5)29(49)13-14-45(28,6)24(22)9-10-25(23)46(47,7)20-43(2,3)16-17-47/h12,21-22,24-41,48-57H,8-11,13-20H2,1-7H3

InChI Key

AFOFBZMSEGOBMZ-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
Heptapleurum bodinieri	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Diterpene glycosides

Alternative Parents

Substituents

Diterpene glycoside
Oligosaccharide
Diterpenoid
17-oxosteroid
Oxosteroid
Steroid
Glycosyl compound
O-glycosyl compound
Oxane
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Oxacycle
Acetal
Carboxylic acid derivative
Polyol
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
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	1.98	ALOGPS
logP	1.53	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	11.75	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	274.75 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	224.86 m³·mol⁻¹	ChemAxon
Polarizability	97.94 Å³	ChemAxon
Number of Rings	8	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

73109572

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 10-hydroxy-2,2,9,9,12a,14b-hexamethyl-3,4,5,6b,7,8,8a,10,11,12,12b,13,14,14a-tetradecahydro-1h-picene-4a-carboxylate (NP0164172)

MOL for NP0164172 (6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 10-hydroxy-2,2,9,9,12a,14b-hexamethyl-3,4,5,6b,7,8,8a,10,11,12,12b,13,14,14a-tetradecahydro-1h-picene-4a-carboxylate)

3D MOL for NP0164172 (6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 10-hydroxy-2,2,9,9,12a,14b-hexamethyl-3,4,5,6b,7,8,8a,10,11,12,12b,13,14,14a-tetradecahydro-1h-picene-4a-carboxylate)

3D SDF for NP0164172 (6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 10-hydroxy-2,2,9,9,12a,14b-hexamethyl-3,4,5,6b,7,8,8a,10,11,12,12b,13,14,14a-tetradecahydro-1h-picene-4a-carboxylate)

3D-SDF for NP0164172 (6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 10-hydroxy-2,2,9,9,12a,14b-hexamethyl-3,4,5,6b,7,8,8a,10,11,12,12b,13,14,14a-tetradecahydro-1h-picene-4a-carboxylate)

PDB for NP0164172 (6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 10-hydroxy-2,2,9,9,12a,14b-hexamethyl-3,4,5,6b,7,8,8a,10,11,12,12b,13,14,14a-tetradecahydro-1h-picene-4a-carboxylate)

3D PDB for NP0164172 (6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 10-hydroxy-2,2,9,9,12a,14b-hexamethyl-3,4,5,6b,7,8,8a,10,11,12,12b,13,14,14a-tetradecahydro-1h-picene-4a-carboxylate)

SMILES for NP0164172 (6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 10-hydroxy-2,2,9,9,12a,14b-hexamethyl-3,4,5,6b,7,8,8a,10,11,12,12b,13,14,14a-tetradecahydro-1h-picene-4a-carboxylate)

INCHI for NP0164172 (6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 10-hydroxy-2,2,9,9,12a,14b-hexamethyl-3,4,5,6b,7,8,8a,10,11,12,12b,13,14,14a-tetradecahydro-1h-picene-4a-carboxylate)

Structure for NP0164172 (6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 10-hydroxy-2,2,9,9,12a,14b-hexamethyl-3,4,5,6b,7,8,8a,10,11,12,12b,13,14,14a-tetradecahydro-1h-picene-4a-carboxylate)

3D Structure for NP0164172 (6-({[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 10-hydroxy-2,2,9,9,12a,14b-hexamethyl-3,4,5,6b,7,8,8a,10,11,12,12b,13,14,14a-tetradecahydro-1h-picene-4a-carboxylate)