NP-MRD: Showing NP-Card for 6-{[9,10-dihydroxy-4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid (NP0263063)

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Record Information

Version

2.0

Created at

2022-09-08 06:07:34 UTC

Updated at

2022-09-08 06:07:35 UTC

NP-MRD ID

NP0263063

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-{[9,10-dihydroxy-4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

Description

6-{[9,10-Dihydroxy-4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. 6-{[9,10-dihydroxy-4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid is found in Pueraria montana. 6-{[9,10-Dihydroxy-4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241515502D          

 58 64  0  0  0  0            999 V2000
   -0.4733   -3.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452   -3.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1868   -2.4803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -2.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -2.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -1.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895   -3.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -3.8230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270   -2.3941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2645   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395   -5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895   -5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -1.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -1.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -0.9651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9337   -6.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522   -5.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9955   -6.3466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6907   -6.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -4.5375    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
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  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
 11 12  1  0  0  0  0
 11 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  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 26 35  1  0  0  0  0
 35 36  1  0  0  0  0
 19 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 15 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 40 44  1  0  0  0  0
 11 44  1  0  0  0  0
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 46 47  1  0  0  0  0
 10 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
  7 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
  6 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
  2 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  END

     RDKit          3D

126132  0  0  0  0  0  0  0  0999 V2000
   -9.3994    0.6803   -1.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4834    0.4105   -0.0662 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0731   -0.7087    0.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3705   -0.3863    1.1770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1302    0.0947   -0.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1113    0.0839    0.3955 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7611   -0.4296   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3966   -1.6061    0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0802   -2.2641    0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0722   -1.2004   -0.2740 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6962   -1.7170   -0.4867 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6313   -2.9639   -1.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2370   -2.1889    0.8907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098   -2.3950    1.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9868   -1.1306    0.6570 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3075   -1.3873    0.8774 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8894   -0.7768    1.9609 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1940   -1.6367    2.9871 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4925   -1.9588    3.1880 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0099   -2.8014    2.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3237   -3.2058    2.1013 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6327    0.5096    3.0710 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.2094    3.0639   -1.4303 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5966   -0.1408   -2.0593 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4268   -1.0088   -1.3953 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5255    0.8871   -2.2859 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6346   -0.7309   -0.7215 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4209   -1.6383   -1.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2931    0.6426   -0.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8664    1.5933   -0.0493 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2005   -0.7161   -1.1072 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3894    0.7009   -1.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6926    0.6663   -1.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6710   -0.3413   -1.3385 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2116   -1.2011   -2.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5586    0.9169   -2.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6056    1.6463   -0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.6321   -0.2360   -1.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.1802   -1.6407    0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4870   -0.8842    1.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0260    0.8621   -1.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2498   -0.9321   -1.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5381   -0.6149    1.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0787   -2.1687    1.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2799   -3.0249   -0.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7764   -2.7817    1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9998   -0.5268    0.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5003   -3.5959   -1.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2091   -3.6263   -0.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3358   -2.7391   -2.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7599   -3.1377    1.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5472    0.1624    4.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6186    1.1909    1.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004241515502D          

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M  END
> <DATABASE_ID>
NP0263063

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(CO)CC2C3=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C42H68O16/c1-37(17-44)15-20-19-7-8-23-39(3)11-10-24(40(4,18-45)22(39)9-12-42(23,6)41(19,5)14-13-38(20,2)33(52)32(37)51)56-36-31(28(49)27(48)30(57-36)34(53)54)58-35-29(50)26(47)25(46)21(16-43)55-35/h7,20-33,35-36,43-52H,8-18H2,1-6H3,(H,53,54)

> <INCHI_KEY>
BMTGRKBINRYRJH-UHFFFAOYSA-N

> <FORMULA>
C42H68O16

> <MOLECULAR_WEIGHT>
828.99

> <EXACT_MASS>
828.45073611

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
89.4451776218192

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[9,10-dihydroxy-4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.23

> <JCHEM_LOGP>
-0.5296054463333328

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.0919997917652

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3639410302203387

> <JCHEM_PKA_STRONGEST_BASIC>
-3.374054659433929

> <JCHEM_POLAR_SURFACE_AREA>
276.52

> <JCHEM_REFRACTIVITY>
202.87370000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[9,10-dihydroxy-4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -0.883  -6.610   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.564  -7.136   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.831  -5.620   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.349  -4.630   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.104  -7.136   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.874  -8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.414  -8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.184  -7.136   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.724  -7.136   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.494  -8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.034  -8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.264  -7.136   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.804  -7.136   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.344  -7.136   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.114  -8.470   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      13.654  -8.470   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      14.424  -7.136   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      13.654  -5.803   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      14.424  -4.469   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.964  -4.469   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      16.734  -3.135   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      16.734  -5.803   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      18.274  -5.803   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      15.964  -7.136   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      16.734  -8.470   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      18.274  -8.470   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      19.044  -7.136   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      20.584  -7.136   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      21.354  -5.803   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      20.584  -4.469   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      21.354  -8.470   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      22.894  -8.470   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      20.584  -9.804   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      21.354 -11.137   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      19.044  -9.804   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      18.274 -11.137   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      13.654  -3.135   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      12.114  -3.135   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      14.424  -1.802   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      11.344  -9.804   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.076 -11.320   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.791 -10.330   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      13.058 -11.847   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       9.804  -9.804   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.034 -11.137   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.494 -11.137   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.724  -9.804   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.954 -11.137   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.184  -9.804   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.023 -11.335   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.414 -11.137   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.874 -11.137   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       2.104  -9.804   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       1.334 -11.137   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       0.564  -9.804   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -0.206 -11.137   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -0.206  -8.470   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -1.746  -8.470   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    5   57                                             
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7   53                                                  
CONECT    7    6    8   49                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   47                                                  
CONECT   11   10   12   13   44                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   40                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   24                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   37                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   17   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   35                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   26   36                                                  
CONECT   36   35                                                            
CONECT   37   19   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   15   41   42   44                                             
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42                                                            
CONECT   44   40   11   45                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   10   48   49                                             
CONECT   48   47                                                            
CONECT   49   47    7   50   51                                             
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52    6   54   55                                             
CONECT   54   53                                                            
CONECT   55   53   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55    2   58                                                  
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  128    0
END

View in JSmol

Synonyms

Value	Source
6-{[9,10-dihydroxy-4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylate	Generator

Chemical Formula

C₄₂H₆₈O₁₆

Average Mass

828.9900 Da

Monoisotopic Mass

828.45074 Da

IUPAC Name

6-{[9,10-dihydroxy-4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1(CO)CC2C3=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C(O)C1O

InChI Identifier

InChI=1S/C42H68O16/c1-37(17-44)15-20-19-7-8-23-39(3)11-10-24(40(4,18-45)22(39)9-12-42(23,6)41(19,5)14-13-38(20,2)33(52)32(37)51)56-36-31(28(49)27(48)30(57-36)34(53)54)58-35-29(50)26(47)25(46)21(16-43)55-35/h7,20-33,35-36,43-52H,8-18H2,1-6H3,(H,53,54)

InChI Key

BMTGRKBINRYRJH-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
Pueraria montana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Steroidal glycoside
20-oxosteroid
Pregnane-skeleton
Aminoglycoside core
14-hydroxysteroid
Hydroxysteroid
Oxosteroid
Amino saccharide
Oxane
Tertiary alcohol
Cyclic alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Dialkyl ether
Acetal
Ether
Primary amine
Primary aliphatic amine
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Amine
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	1.23	ALOGPS
logP	-0.53	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	3.36	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	276.52 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	202.87 m³·mol⁻¹	ChemAxon
Polarizability	89.45 Å³	ChemAxon
Number of Rings	7	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-{[9,10-dihydroxy-4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid (NP0263063)

MOL for NP0263063 (6-{[9,10-dihydroxy-4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid)

3D MOL for NP0263063 (6-{[9,10-dihydroxy-4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid)

3D SDF for NP0263063 (6-{[9,10-dihydroxy-4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid)

3D-SDF for NP0263063 (6-{[9,10-dihydroxy-4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid)

PDB for NP0263063 (6-{[9,10-dihydroxy-4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid)

3D PDB for NP0263063 (6-{[9,10-dihydroxy-4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid)

SMILES for NP0263063 (6-{[9,10-dihydroxy-4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid)

INCHI for NP0263063 (6-{[9,10-dihydroxy-4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid)

Structure for NP0263063 (6-{[9,10-dihydroxy-4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid)

3D Structure for NP0263063 (6-{[9,10-dihydroxy-4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid)