NP-MRD: Showing NP-Card for 18-({3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-2,9,10-trihydroxy-4,6,12,17,17-pentamethylhexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docos-13-en-8-one (NP0185073)

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Record Information

Version

2.0

Created at

2022-09-04 00:22:29 UTC

Updated at

2022-09-04 00:22:29 UTC

NP-MRD ID

NP0185073

Secondary Accession Numbers

None

Natural Product Identification

Common Name

18-({3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-2,9,10-trihydroxy-4,6,12,17,17-pentamethylhexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docos-13-en-8-one

Description

18-({3,5-Dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-2,9,10-trihydroxy-4,6,12,17,17-pentamethylhexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]Docos-13-en-8-one 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. 18-({3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-2,9,10-trihydroxy-4,6,12,17,17-pentamethylhexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docos-13-en-8-one is found in Actaea cimicifuga. 18-({3,5-Dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-2,9,10-trihydroxy-4,6,12,17,17-pentamethylhexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]Docos-13-en-8-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201505262D          

 50 57  0  0  0  0            999 V2000
    5.9742    3.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1451    2.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9295    2.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1004    1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8848    1.1389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4869    0.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6578    0.0358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7024    1.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7881    0.2779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    0.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3750    1.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1194    0.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    1.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2183    0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3978    0.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9133    0.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0928    0.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3510    0.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6084    1.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9445    2.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7651    2.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2495    1.7356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856    2.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0700    1.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4062    2.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9218    3.2424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2267    2.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7111    1.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1242    2.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5315    1.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2122    1.4788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0639    0.0576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4000   -0.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5255   -0.1992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6738    1.2220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9787    1.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3149    1.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1354    0.9652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1666   -0.3705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 22 23  1  0  0  0  0
 16 23  1  0  0  0  0
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 24 25  1  0  0  0  0
 13 25  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 28 29  1  0  0  0  0
 11 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
  2 31  1  0  0  0  0
  8 31  1  0  0  0  0
 20 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
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
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 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 40 47  1  0  0  0  0
 47 48  1  0  0  0  0
 38 49  1  0  0  0  0
 33 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END

     RDKit          3D

106113  0  0  0  0  0  0  0  0999 V2000
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   -6.3441    0.0928    2.2903 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.7917   -1.3071   -0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0376   -1.4535    1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9415    1.8925    1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
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 46100  1  0
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 49104  1  0
 49105  1  0
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 18 69  1  0
 18 70  1  0
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 19 72  1  0
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 19 74  1  0
M  END


  Mrv1533004201505262D          

 50 57  0  0  0  0            999 V2000
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    6.1451    2.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9295    2.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1004    1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8848    1.1389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4869    0.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6578    0.0358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7024    1.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7881    0.2779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    0.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3750    1.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1194    0.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    1.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2183    0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3978    0.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9133    0.9822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0928    0.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3196    0.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3510    0.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6084    1.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9445    2.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7651    2.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2495    1.7356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5856    2.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0700    1.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4062    2.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9218    3.2424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2267    2.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7111    1.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1242    2.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5315    1.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2122    1.4788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5483    0.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0639    0.0576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4000   -0.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2206   -0.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5567   -1.5349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7050   -0.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5255   -0.1992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0099    0.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6738    1.2220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1582    1.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9787    1.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4632    2.4720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3149    1.0508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1354    0.9652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8305    0.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1666   -0.3705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3688    0.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8532    1.3076    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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 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  2  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
 17 19  1  0  0  0  0
 17 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
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 13 25  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 11 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
  2 31  1  0  0  0  0
  8 31  1  0  0  0  0
 20 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
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 40 47  1  0  0  0  0
 47 48  1  0  0  0  0
 38 49  1  0  0  0  0
 33 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0185073

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CC(=O)C(O)C2(O)CC3(C)C4=CCC5C6(CC46C(O)CC3(C)C12)CCC(OC1OCC(O)C(OC2OCC(O)C(O)C2O)C1O)C5(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C37H56O13/c1-16-10-17(38)29(45)37(46)14-34(5)21-7-6-20-32(2,3)23(8-9-35(20)15-36(21,35)22(41)11-33(34,4)28(16)37)49-31-26(44)27(19(40)13-48-31)50-30-25(43)24(42)18(39)12-47-30/h7,16,18-20,22-31,39-46H,6,8-15H2,1-5H3

> <INCHI_KEY>
GRCCENUPOSFPAI-UHFFFAOYSA-N

> <FORMULA>
C37H56O13

> <MOLECULAR_WEIGHT>
708.842

> <EXACT_MASS>
708.372091863

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
75.81046748746405

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
18-({3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-2,9,10-trihydroxy-4,6,12,17,17-pentamethylhexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docos-13-en-8-one

> <ALOGPS_LOGP>
0.28

> <JCHEM_LOGP>
-0.737304213666669

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.24571882299899

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.787670387796613

> <JCHEM_PKA_STRONGEST_BASIC>
-0.342112021303168

> <JCHEM_POLAR_SURFACE_AREA>
215.82999999999998

> <JCHEM_REFRACTIVITY>
174.2758

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.83e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
18-({3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-2,9,10-trihydroxy-4,6,12,17,17-pentamethylhexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docos-13-en-8-one

> <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      11.152   6.093   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.471   4.587   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.935   4.110   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.254   2.603   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      14.718   2.126   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      12.109   1.573   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      12.428   0.067   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      10.645   2.050   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      10.804   0.519   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       9.310   1.281   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.167   2.313   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.690   0.849   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.635   2.153   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.008   0.747   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.476   0.587   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.572   1.833   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.040   1.674   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.463   0.193   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.655   1.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.136   2.920   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.763   4.327   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.295   4.486   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.199   3.240   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.827   4.646   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.731   3.400   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.358   4.806   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.454   6.053   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       7.890   4.966   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.794   3.719   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.565   5.052   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.326   3.557   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.396   2.760   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.023   1.354   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.119   0.107   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.747  -1.299   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.278  -1.459   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.906  -2.865   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -3.183  -0.212   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -4.714  -0.372   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -5.619   0.875   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -4.991   2.281   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -5.895   3.528   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -7.427   3.368   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -8.331   4.614   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -8.054   1.961   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -9.586   1.802   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -7.150   0.715   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -7.778  -0.692   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -2.555   1.194   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -3.459   2.441   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   31                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10   31                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13   29                                             
CONECT   12   11                                                            
CONECT   13   11   14   25                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   23                                                  
CONECT   17   16   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17   21   32                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   16   24   25                                             
CONECT   24   23   25                                                       
CONECT   25   24   13   23   26                                             
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   11   30   31                                             
CONECT   30   29                                                            
CONECT   31   29    2    8                                                  
CONECT   32   20   33                                                       
CONECT   33   32   34   49                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   49                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   47                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   40   48                                                  
CONECT   48   47                                                            
CONECT   49   38   33   50                                                  
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₅₆O₁₃

Average Mass

708.8420 Da

Monoisotopic Mass

708.37209 Da

IUPAC Name

18-({3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-2,9,10-trihydroxy-4,6,12,17,17-pentamethylhexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docos-13-en-8-one

Traditional Name

18-({3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-2,9,10-trihydroxy-4,6,12,17,17-pentamethylhexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docos-13-en-8-one

CAS Registry Number

Not Available

SMILES

CC1CC(=O)C(O)C2(O)CC3(C)C4=CCC5C6(CC46C(O)CC3(C)C12)CCC(OC1OCC(O)C(OC2OCC(O)C(O)C2O)C1O)C5(C)C

InChI Identifier

InChI=1S/C37H56O13/c1-16-10-17(38)29(45)37(46)14-34(5)21-7-6-20-32(2,3)23(8-9-35(20)15-36(21,35)22(41)11-33(34,4)28(16)37)49-31-26(44)27(19(40)13-48-31)50-30-25(43)24(42)18(39)12-47-30/h7,16,18-20,22-31,39-46H,6,8-15H2,1-5H3

InChI Key

GRCCENUPOSFPAI-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
Actaea cimicifuga	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
24-hydroxysteroid
Hydroxysteroid
11-hydroxysteroid
16-hydroxysteroid
Disaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Cyclic alcohol
Tertiary alcohol
Ketone
Cyclic ketone
Secondary alcohol
Polyol
Organoheterocyclic compound
Acetal
Oxacycle
Organooxygen compound
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.28	ALOGPS
logP	-0.74	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	11.79	ChemAxon
pKa (Strongest Basic)	-0.34	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	215.83 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	174.28 m³·mol⁻¹	ChemAxon
Polarizability	75.81 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	No	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 18-({3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-2,9,10-trihydroxy-4,6,12,17,17-pentamethylhexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docos-13-en-8-one (NP0185073)

MOL for NP0185073 (18-({3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-2,9,10-trihydroxy-4,6,12,17,17-pentamethylhexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docos-13-en-8-one)

3D MOL for NP0185073 (18-({3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-2,9,10-trihydroxy-4,6,12,17,17-pentamethylhexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docos-13-en-8-one)

3D SDF for NP0185073 (18-({3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-2,9,10-trihydroxy-4,6,12,17,17-pentamethylhexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docos-13-en-8-one)

3D-SDF for NP0185073 (18-({3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-2,9,10-trihydroxy-4,6,12,17,17-pentamethylhexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docos-13-en-8-one)

PDB for NP0185073 (18-({3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-2,9,10-trihydroxy-4,6,12,17,17-pentamethylhexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docos-13-en-8-one)

3D PDB for NP0185073 (18-({3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-2,9,10-trihydroxy-4,6,12,17,17-pentamethylhexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docos-13-en-8-one)

SMILES for NP0185073 (18-({3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-2,9,10-trihydroxy-4,6,12,17,17-pentamethylhexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docos-13-en-8-one)

INCHI for NP0185073 (18-({3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-2,9,10-trihydroxy-4,6,12,17,17-pentamethylhexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docos-13-en-8-one)

Structure for NP0185073 (18-({3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-2,9,10-trihydroxy-4,6,12,17,17-pentamethylhexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docos-13-en-8-one)

3D Structure for NP0185073 (18-({3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-2,9,10-trihydroxy-4,6,12,17,17-pentamethylhexacyclo[11.9.0.0¹,²¹.0⁴,¹².0⁵,¹⁰.0¹⁶,²¹]docos-13-en-8-one)