NP-MRD: Showing NP-Card for 3-(4'b,8',8',10'a-tetramethyl-5-oxo-7'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-decahydrospiro[oxolane-3,1'-phenanthren]-2'-yl)-1-(4-methyl-5-oxo-2h-furan-2-yl)butan-2-yl acetate (NP0309908)

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Record Information

Version

2.0

Created at

2022-09-11 04:49:08 UTC

Updated at

2022-09-11 04:49:09 UTC

NP-MRD ID

NP0309908

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-(4'b,8',8',10'a-tetramethyl-5-oxo-7'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-decahydrospiro[oxolane-3,1'-phenanthren]-2'-yl)-1-(4-methyl-5-oxo-2h-furan-2-yl)butan-2-yl acetate

Description

Hovenidulcioside A2 belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. 3-(4'b,8',8',10'a-tetramethyl-5-oxo-7'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-decahydrospiro[oxolane-3,1'-phenanthren]-2'-yl)-1-(4-methyl-5-oxo-2h-furan-2-yl)butan-2-yl acetate is found in Hovenia dulcis. Hovenidulcioside A2 is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241209512D          

 50 55  0  0  0  0            999 V2000
   -1.7559   -0.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7559   -1.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0422   -1.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3299   -1.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3299   -0.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0422    0.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3836   -1.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0959   -1.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0959   -0.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3836    0.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8067    0.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8067    1.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0959    1.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3836    1.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8976   -0.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7047   -0.7741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1130   -0.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5561    0.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5217    1.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5217    2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2368    2.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9518    2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9518    1.4479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7356    1.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2183    1.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7356    2.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9914    0.4098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0433    1.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8067    2.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8067    3.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0917    3.9230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5217    3.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2368    1.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326    0.0344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0959    0.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3299    0.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4710   -1.4342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4547   -2.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6297   -2.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1860   -1.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8927   -1.4218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6146   -1.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6146   -2.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8927   -3.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1860   -2.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3310   -1.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0433   -1.8521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3310   -3.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9010   -3.9230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4736   -3.1172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 37  1  0  0  0  0
  3  4  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 36  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
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  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
 17 34  2  0  0  0  0
 19 20  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 29  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 27  2  0  0  0  0
 25 26  2  0  0  0  0
 25 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 45  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 46  1  0  0  0  0
 43 44  1  0  0  0  0
 43 48  1  0  0  0  0
 44 45  1  0  0  0  0
 44 49  1  0  0  0  0
 45 50  1  0  0  0  0
 46 47  1  0  0  0  0
M  END

     RDKit          3D

108113  0  0  0  0  0  0  0  0999 V2000
   -5.9924   -2.2895    3.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8055   -1.1847    2.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5607   -0.0214    2.9537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8859   -1.3702    1.1246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6923   -0.2522    0.2740 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0720    0.0079   -0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3437    1.1328   -1.1448 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3217    2.4659   -0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7305    3.3111   -1.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4706    4.7764   -1.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3331    2.5869   -2.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7334    3.0676   -3.5203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7181    1.2587   -2.3658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7387   -0.5109   -0.8448 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2469   -1.7281   -1.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952   -0.4527   -0.6113 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0024    0.8670    0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5408    1.0931    0.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6590    0.2066   -0.5254 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7933    0.4498   -0.2484 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1076    1.8729   -0.7453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2265    0.4184    1.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6924    0.7244    1.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6050    0.0606    0.3332 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6740    0.9537    0.0735 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8914    0.4878    0.5089 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7377    0.4251   -0.5916 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0592    0.2492   -0.2904 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9050    1.4586   -0.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8083    1.6669   -2.0803 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3521   -0.1520    1.1165 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7481   -0.0249    1.3000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2222   -0.2122    3.1589 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4666    1.3688    1.6060 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5188    1.4553    2.6234 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0735   -0.3377   -1.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5044    0.5791   -2.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7026   -1.7043   -1.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5756   -0.5804   -1.0218 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3535   -1.9143   -0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0903   -2.2091   -0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0477   -1.2385   -0.6131 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1646   -1.6132   -2.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4639   -1.4857   -0.0096 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3740   -1.3658    1.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6287   -2.6547    2.0518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3026   -3.5767    1.1012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7497   -4.7102    1.2254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7701   -2.9117   -0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9904   -2.5926    3.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5394   -3.1471    3.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4610    0.6228    0.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4930   -0.9242   -0.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4864    1.6368   -0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2797    1.1868    1.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3696    2.1582   -0.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7854    0.6374   -1.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1861    2.1068   -0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7011    2.0590   -1.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6207    2.5568    0.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9712   -0.4655    1.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7131    1.2774    1.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8441    1.8452    1.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9811    0.4431    2.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2398   -0.4595    0.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2550   -2.1476   -2.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7630   -1.4433   -1.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2927   -0.6140   -2.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8419   -2.7426   -0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9599   -1.8458    0.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1548   -2.4445    1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3013   -3.2075   -0.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1223   -2.0147   -2.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0172   -0.6875   -2.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3784   -2.3054   -2.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3677   -1.1143    1.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0618   -0.6886    1.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2671   -3.4569   -0.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241209512D          

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M  END
> <DATABASE_ID>
NP0309908

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C(CC1OC(=O)C(C)=C1)OC(C)=O)C1CCC2C3(C)CCC(OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC2(C)C11COC(=O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C38H58O12/c1-19-14-22(48-33(19)45)15-24(47-21(3)40)20(2)23-8-9-27-36(6)12-11-28(50-34-32(44)31(43)30(42)25(17-39)49-34)35(4,5)26(36)10-13-37(27,7)38(23)16-29(41)46-18-38/h14,20,22-28,30-32,34,39,42-44H,8-13,15-18H2,1-7H3

> <INCHI_KEY>
QYJNHCJKVKCJTN-UHFFFAOYSA-N

> <FORMULA>
C38H58O12

> <MOLECULAR_WEIGHT>
706.8599

> <EXACT_MASS>
706.39282732

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
76.81066781072514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(4'b,8',8',10'a-tetramethyl-5-oxo-7'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydro-2'H-spiro[oxolane-3,1'-phenanthrene]-2'-yl)-1-(4-methyl-5-oxo-2,5-dihydrofuran-2-yl)butan-2-yl acetate

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
2.9880604529999983

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.175016980976558

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.207593596895737

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835440417778

> <JCHEM_POLAR_SURFACE_AREA>
178.28

> <JCHEM_REFRACTIVITY>
178.61800000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4'b,8',8',10'a-tetramethyl-5-oxo-7'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-decahydrospiro[oxolane-3,1'-phenanthrene]-2'-yl)-1-(4-methyl-5-oxo-2H-furan-2-yl)butan-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -3.278  -0.367   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.278  -1.907   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.945  -2.677   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.616  -1.907   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.616  -0.367   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.945   0.400   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.716  -2.677   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.046  -1.907   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.046  -0.367   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.716   0.400   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.373   0.400   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.373   1.933   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.046   2.698   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.716   1.933   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.542  -1.132   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.049  -1.445   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.811  -0.108   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.771   1.029   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.707   2.703   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.707   4.243   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.042   5.013   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.377   4.243   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.377   2.703   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.840   2.228   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.741   3.473   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.840   4.712   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       9.317   0.765   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      11.281   3.475   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.373   5.013   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.373   6.553   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.038   7.323   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       4.707   7.323   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.042   1.933   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       7.341   0.064   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.046   1.173   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.616   1.173   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -4.613  -2.677   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.715  -4.012   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.175  -4.012   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.947  -3.447   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -7.266  -2.654   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -8.614  -3.447   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -8.614  -4.987   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -7.266  -5.783   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -5.947  -5.041   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -9.951  -2.682   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0     -11.281  -3.457   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -9.951  -5.749   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -7.282  -7.323   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -4.617  -5.819   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   37                                                  
CONECT    3    2    4   38   39                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   36                                             
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   35                                             
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15   18                                             
CONECT   12   11   13   19                                                  
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   34                                                  
CONECT   18   11   17                                                       
CONECT   19   12   20   33                                                  
CONECT   20   19   21   29                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26   28                                                  
CONECT   26   22   25                                                       
CONECT   27   24                                                            
CONECT   28   25                                                            
CONECT   29   20   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   19                                                            
CONECT   34   17                                                            
CONECT   35    9                                                            
CONECT   36    5                                                            
CONECT   37    2   40                                                       
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40   37   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   46                                                  
CONECT   43   42   44   48                                                  
CONECT   44   43   45   49                                                  
CONECT   45   40   44   50                                                  
CONECT   46   42   47                                                       
CONECT   47   46                                                            
CONECT   48   43                                                            
CONECT   49   44                                                            
CONECT   50   45                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  110    0
END

View in JSmol

Synonyms

Value	Source
3-(4'b,8',8',10'a-Tetramethyl-5-oxo-7'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydro-2'H-spiro[oxolane-3,1'-phenanthrene]-2'-yl)-1-(4-methyl-5-oxo-2,5-dihydrofuran-2-yl)butan-2-yl acetic acid	Generator
Hovenidulcioside a2	MeSH

Chemical Formula

C₃₈H₅₈O₁₂

Average Mass

706.8599 Da

Monoisotopic Mass

706.39283 Da

IUPAC Name

3-(4'b,8',8',10'a-tetramethyl-5-oxo-7'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydro-2'H-spiro[oxolane-3,1'-phenanthrene]-2'-yl)-1-(4-methyl-5-oxo-2,5-dihydrofuran-2-yl)butan-2-yl acetate

Traditional Name

3-(4'b,8',8',10'a-tetramethyl-5-oxo-7'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-decahydrospiro[oxolane-3,1'-phenanthrene]-2'-yl)-1-(4-methyl-5-oxo-2H-furan-2-yl)butan-2-yl acetate

CAS Registry Number

Not Available

SMILES

CC(C(CC1OC(=O)C(C)=C1)OC(C)=O)C1CCC2C3(C)CCC(OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC2(C)C11COC(=O)C1

InChI Identifier

InChI=1S/C38H58O12/c1-19-14-22(48-33(19)45)15-24(47-21(3)40)20(2)23-8-9-27-36(6)12-11-28(50-34-32(44)31(43)30(42)25(17-39)49-34)35(4,5)26(36)10-13-37(27,7)38(23)16-29(41)46-18-38/h14,20,22-28,30-32,34,39,42-44H,8-13,15-18H2,1-7H3

InChI Key

QYJNHCJKVKCJTN-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
Hovenia dulcis	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
Diterpene lactone
Abeoabietane diterpenoid
Diterpenoid
Phenanthrene
Glycosyl compound
O-glycosyl compound
Tricarboxylic acid or derivatives
2-furanone
Gamma butyrolactone
Monosaccharide
Oxane
Alpha,beta-unsaturated carboxylic ester
Tetrahydrofuran
Enoate ester
Dihydrofuran
Secondary alcohol
Lactone
Carboxylic acid ester
Organoheterocyclic compound
Polyol
Acetal
Oxacycle
Carboxylic acid derivative
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Primary alcohol
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	2.92	ALOGPS
logP	2.99	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	178.28 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	178.62 m³·mol⁻¹	ChemAxon
Polarizability	76.81 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0041029

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB020898

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

85084179

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-(4'b,8',8',10'a-tetramethyl-5-oxo-7'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-decahydrospiro[oxolane-3,1'-phenanthren]-2'-yl)-1-(4-methyl-5-oxo-2h-furan-2-yl)butan-2-yl acetate (NP0309908)

MOL for NP0309908 (3-(4'b,8',8',10'a-tetramethyl-5-oxo-7'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-decahydrospiro[oxolane-3,1'-phenanthren]-2'-yl)-1-(4-methyl-5-oxo-2h-furan-2-yl)butan-2-yl acetate)

3D MOL for NP0309908 (3-(4'b,8',8',10'a-tetramethyl-5-oxo-7'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-decahydrospiro[oxolane-3,1'-phenanthren]-2'-yl)-1-(4-methyl-5-oxo-2h-furan-2-yl)butan-2-yl acetate)

3D SDF for NP0309908 (3-(4'b,8',8',10'a-tetramethyl-5-oxo-7'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-decahydrospiro[oxolane-3,1'-phenanthren]-2'-yl)-1-(4-methyl-5-oxo-2h-furan-2-yl)butan-2-yl acetate)

3D-SDF for NP0309908 (3-(4'b,8',8',10'a-tetramethyl-5-oxo-7'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-decahydrospiro[oxolane-3,1'-phenanthren]-2'-yl)-1-(4-methyl-5-oxo-2h-furan-2-yl)butan-2-yl acetate)

PDB for NP0309908 (3-(4'b,8',8',10'a-tetramethyl-5-oxo-7'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-decahydrospiro[oxolane-3,1'-phenanthren]-2'-yl)-1-(4-methyl-5-oxo-2h-furan-2-yl)butan-2-yl acetate)

3D PDB for NP0309908 (3-(4'b,8',8',10'a-tetramethyl-5-oxo-7'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-decahydrospiro[oxolane-3,1'-phenanthren]-2'-yl)-1-(4-methyl-5-oxo-2h-furan-2-yl)butan-2-yl acetate)

SMILES for NP0309908 (3-(4'b,8',8',10'a-tetramethyl-5-oxo-7'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-decahydrospiro[oxolane-3,1'-phenanthren]-2'-yl)-1-(4-methyl-5-oxo-2h-furan-2-yl)butan-2-yl acetate)

INCHI for NP0309908 (3-(4'b,8',8',10'a-tetramethyl-5-oxo-7'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-decahydrospiro[oxolane-3,1'-phenanthren]-2'-yl)-1-(4-methyl-5-oxo-2h-furan-2-yl)butan-2-yl acetate)

Structure for NP0309908 (3-(4'b,8',8',10'a-tetramethyl-5-oxo-7'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-decahydrospiro[oxolane-3,1'-phenanthren]-2'-yl)-1-(4-methyl-5-oxo-2h-furan-2-yl)butan-2-yl acetate)

3D Structure for NP0309908 (3-(4'b,8',8',10'a-tetramethyl-5-oxo-7'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-decahydrospiro[oxolane-3,1'-phenanthren]-2'-yl)-1-(4-methyl-5-oxo-2h-furan-2-yl)butan-2-yl acetate)