NP-MRD: Showing NP-Card for {4-[3-(furan-3-yl)-2,5-dihydroxy-4-[(2-hydroxy-3-methylbutanoyl)oxy]-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-6-yl]-4,7a-dimethyl-2-oxo-tetrahydrofuro[2,3-c]pyran-5-yl}acetic acid (NP0324793)

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Record Information

Version

1.0

Created at

2022-09-12 05:04:57 UTC

Updated at

2022-09-12 05:04:57 UTC

NP-MRD ID

NP0324793

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{4-[3-(furan-3-yl)-2,5-dihydroxy-4-[(2-hydroxy-3-methylbutanoyl)oxy]-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-6-yl]-4,7a-dimethyl-2-oxo-tetrahydrofuro[2,3-c]pyran-5-yl}acetic acid

Description

2-{4-[-(Furan-3-yl)-3-dihydroxy-2-[(2-hydroxy-3-methylbutanoyl)oxy]-1b-methyl-5-methylidene-octahydroindeno[1,7a-b]oxiren-4-yl]-4,7a-dimethyl-2-oxo-hexahydro-2H-furo[2,3-c]pyran-5-yl}acetic acid belongs to the class of organic compounds known as furopyrans. These are organic polycyclic compounds containing a furan ring fused to a pyran ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds. 2-{4-[-(Furan-3-yl)-3-dihydroxy-2-[(2-hydroxy-3-methylbutanoyl)oxy]-1b-methyl-5-methylidene-octahydroindeno[1,7a-b]oxiren-4-yl]-4,7a-dimethyl-2-oxo-hexahydro-2H-furo[2,3-c]pyran-5-yl}acetic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004261510332D          

 43 48  0  0  0  0            999 V2000
    4.8835   -0.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5554    0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0470    0.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359    0.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2443   -0.5428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4078    0.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8994    1.5394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5882    0.9712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0967    0.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247   -0.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0323   -1.0065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9332   -1.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1136   -1.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3265   -1.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7856   -0.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1670   -0.8055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035    0.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0117    0.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6508    1.3196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7989    1.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0616    1.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5833    2.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0749    3.1921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8569    2.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8487    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2771    0.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6967    1.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2613   -1.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9498   -1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4588   -2.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8917   -1.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0892   -1.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1461   -2.4428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4779   -1.0529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235   -2.8503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7907   -3.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5931   -3.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4418   -4.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2725   -3.7259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9276   -3.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7183   -3.4597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532   -2.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8284   -2.4670    0.0000 C   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 21 25  1  0  0  0  0
 20 26  1  0  0  0  0
  9 26  1  0  0  0  0
 15 26  1  0  0  0  0
 26 27  1  0  0  0  0
 12 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 28 43  1  0  0  0  0
 37 43  1  0  0  0  0
M  END


  Mrv1533004261510332D          

 43 48  0  0  0  0            999 V2000
    4.8835   -0.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5554    0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0470    0.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359    0.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2443   -0.5428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4078    0.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8994    1.5394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5882    0.9712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0967    0.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247   -0.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0323   -1.0065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9332   -1.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1136   -1.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3265   -1.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7856   -0.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1670   -0.8055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035    0.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0117    0.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6508    1.3196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7989    1.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0616    1.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5833    2.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0749    3.1921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8569    2.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8487    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2771    0.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6967    1.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2613   -1.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9498   -1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4588   -2.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8917   -1.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0892   -1.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1461   -2.4428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4779   -1.0529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235   -2.8503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7907   -3.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5931   -3.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4418   -4.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2725   -3.7259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9276   -3.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7183   -3.4597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6532   -2.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8284   -2.4670    0.0000 C   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 21 25  1  0  0  0  0
 20 26  1  0  0  0  0
  9 26  1  0  0  0  0
 15 26  1  0  0  0  0
 26 27  1  0  0  0  0
 12 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 28 43  1  0  0  0  0
 37 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0324793

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(O)C(=O)OC1C(O)C(C(=C)C23OC2C(O)C(C2=COC=C2)C13C)C1(C)C2CC(=O)OC2(C)COC1CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H40O12/c1-13(2)22(35)27(38)41-25-23(36)20(29(5)16-9-19(34)42-28(16,4)12-40-17(29)10-18(32)33)14(3)31-26(43-31)24(37)21(30(25,31)6)15-7-8-39-11-15/h7-8,11,13,16-17,20-26,35-37H,3,9-10,12H2,1-2,4-6H3,(H,32,33)

> <INCHI_KEY>
WIKWBXRONJERSI-UHFFFAOYSA-N

> <FORMULA>
C31H40O12

> <MOLECULAR_WEIGHT>
604.649

> <EXACT_MASS>
604.251976728

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
60.3063804991291

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{4-[3-(furan-3-yl)-2,5-dihydroxy-4-[(2-hydroxy-3-methylbutanoyl)oxy]-3a-methyl-7-methylidene-octahydroindeno[3,3a-b]oxiren-6-yl]-4,7a-dimethyl-2-oxo-hexahydro-2H-furo[2,3-c]pyran-5-yl}acetic acid

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
0.7478677406666673

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.440458563640473

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.891310444361837

> <JCHEM_PKA_STRONGEST_BASIC>
-2.840876337914531

> <JCHEM_POLAR_SURFACE_AREA>
185.48999999999998

> <JCHEM_REFRACTIVITY>
144.38170000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{4-[3-(furan-3-yl)-2,5-dihydroxy-4-[(2-hydroxy-3-methylbutanoyl)oxy]-3a-methyl-7-methylidene-hexahydroindeno[3,3a-b]oxiren-6-yl]-4,7a-dimethyl-2-oxo-tetrahydrofuro[2,3-c]pyran-5-yl}acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0       9.116  -1.366   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.504   0.047   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.421   1.284   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.974   0.224   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       6.056  -1.013   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       6.361   1.637   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       7.279   2.874   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       4.831   1.813   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.914   0.576   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.526  -0.837   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.660  -1.879   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.609  -2.074   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.079  -1.898   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.609  -2.359   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.466  -0.485   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.312  -1.504   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.007   0.006   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.022   1.546   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.215   2.463   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.491   2.007   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.982   3.467   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.089   4.722   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.006   5.959   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.466   5.468   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.451   3.928   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.384   0.752   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.167   2.078   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.221  -3.487   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.506  -2.638   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.723  -3.844   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.664  -2.726   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.167  -3.084   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.273  -4.560   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -0.892  -1.965   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       2.284  -5.321   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       3.343  -6.439   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.841  -6.081   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.558  -7.595   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       6.109  -6.955   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       7.332  -6.019   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       8.808  -6.458   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       6.819  -4.567   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.280  -4.605   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   26                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   28                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17   26                                             
CONECT   16   15   17                                                       
CONECT   17   16   15   18                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   26                                                  
CONECT   21   20   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   21                                                       
CONECT   26   20    9   15   27                                             
CONECT   27   26                                                            
CONECT   28   12   29   30   43                                             
CONECT   29   28                                                            
CONECT   30   28   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   30   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39   43                                             
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   28   37                                                  
MASTER        0    0    0    0    0    0    0    0   43    0   96    0
END

View in JSmol

Synonyms

Value	Source
2-{4-[-(furan-3-yl)-3-dihydroxy-2-[(2-hydroxy-3-methylbutanoyl)oxy]-1b-methyl-5-methylidene-octahydroindeno[1,7a-b]oxiren-4-yl]-4,7a-dimethyl-2-oxo-hexahydro-2H-furo[2,3-c]pyran-5-yl}acetate	Generator

Chemical Formula

C₃₁H₄₀O₁₂

Average Mass

604.6490 Da

Monoisotopic Mass

604.25198 Da

IUPAC Name

2-{4-[3-(furan-3-yl)-2,5-dihydroxy-4-[(2-hydroxy-3-methylbutanoyl)oxy]-3a-methyl-7-methylidene-octahydroindeno[3,3a-b]oxiren-6-yl]-4,7a-dimethyl-2-oxo-hexahydro-2H-furo[2,3-c]pyran-5-yl}acetic acid

Traditional Name

{4-[3-(furan-3-yl)-2,5-dihydroxy-4-[(2-hydroxy-3-methylbutanoyl)oxy]-3a-methyl-7-methylidene-hexahydroindeno[3,3a-b]oxiren-6-yl]-4,7a-dimethyl-2-oxo-tetrahydrofuro[2,3-c]pyran-5-yl}acetic acid

CAS Registry Number

Not Available

SMILES

CC(C)C(O)C(=O)OC1C(O)C(C(=C)C23OC2C(O)C(C2=COC=C2)C13C)C1(C)C2CC(=O)OC2(C)COC1CC(O)=O

InChI Identifier

InChI=1S/C31H40O12/c1-13(2)22(35)27(38)41-25-23(36)20(29(5)16-9-19(34)42-28(16,4)12-40-17(29)10-18(32)33)14(3)31-26(43-31)24(37)21(30(25,31)6)15-7-8-39-11-15/h7-8,11,13,16-17,20-26,35-37H,3,9-10,12H2,1-2,4-6H3,(H,32,33)

InChI Key

WIKWBXRONJERSI-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furopyrans. These are organic polycyclic compounds containing a furan ring fused to a pyran ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Furopyrans

Sub Class

Not Available

Direct Parent

Furopyrans

Alternative Parents

Substituents

Furopyran
Tricarboxylic acid or derivatives
Fatty acid ester
Gamma butyrolactone
Oxane
Pyran
Fatty acyl
Cyclic alcohol
Furan
Heteroaromatic compound
Tetrahydrofuran
Lactone
Carboxylic acid ester
Secondary alcohol
Ether
Oxirane
Dialkyl ether
Carboxylic acid
Oxacycle
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	1.62	ALOGPS
logP	0.75	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	3.89	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	185.49 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	144.38 m³·mol⁻¹	ChemAxon
Polarizability	60.31 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

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

85351985

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {4-[3-(furan-3-yl)-2,5-dihydroxy-4-[(2-hydroxy-3-methylbutanoyl)oxy]-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-6-yl]-4,7a-dimethyl-2-oxo-tetrahydrofuro[2,3-c]pyran-5-yl}acetic acid (NP0324793)

MOL for NP0324793 ({4-[3-(furan-3-yl)-2,5-dihydroxy-4-[(2-hydroxy-3-methylbutanoyl)oxy]-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-6-yl]-4,7a-dimethyl-2-oxo-tetrahydrofuro[2,3-c]pyran-5-yl}acetic acid)

3D MOL for NP0324793 ({4-[3-(furan-3-yl)-2,5-dihydroxy-4-[(2-hydroxy-3-methylbutanoyl)oxy]-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-6-yl]-4,7a-dimethyl-2-oxo-tetrahydrofuro[2,3-c]pyran-5-yl}acetic acid)

3D SDF for NP0324793 ({4-[3-(furan-3-yl)-2,5-dihydroxy-4-[(2-hydroxy-3-methylbutanoyl)oxy]-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-6-yl]-4,7a-dimethyl-2-oxo-tetrahydrofuro[2,3-c]pyran-5-yl}acetic acid)

3D-SDF for NP0324793 ({4-[3-(furan-3-yl)-2,5-dihydroxy-4-[(2-hydroxy-3-methylbutanoyl)oxy]-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-6-yl]-4,7a-dimethyl-2-oxo-tetrahydrofuro[2,3-c]pyran-5-yl}acetic acid)

PDB for NP0324793 ({4-[3-(furan-3-yl)-2,5-dihydroxy-4-[(2-hydroxy-3-methylbutanoyl)oxy]-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-6-yl]-4,7a-dimethyl-2-oxo-tetrahydrofuro[2,3-c]pyran-5-yl}acetic acid)

3D PDB for NP0324793 ({4-[3-(furan-3-yl)-2,5-dihydroxy-4-[(2-hydroxy-3-methylbutanoyl)oxy]-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-6-yl]-4,7a-dimethyl-2-oxo-tetrahydrofuro[2,3-c]pyran-5-yl}acetic acid)

SMILES for NP0324793 ({4-[3-(furan-3-yl)-2,5-dihydroxy-4-[(2-hydroxy-3-methylbutanoyl)oxy]-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-6-yl]-4,7a-dimethyl-2-oxo-tetrahydrofuro[2,3-c]pyran-5-yl}acetic acid)

INCHI for NP0324793 ({4-[3-(furan-3-yl)-2,5-dihydroxy-4-[(2-hydroxy-3-methylbutanoyl)oxy]-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-6-yl]-4,7a-dimethyl-2-oxo-tetrahydrofuro[2,3-c]pyran-5-yl}acetic acid)

Structure for NP0324793 ({4-[3-(furan-3-yl)-2,5-dihydroxy-4-[(2-hydroxy-3-methylbutanoyl)oxy]-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-6-yl]-4,7a-dimethyl-2-oxo-tetrahydrofuro[2,3-c]pyran-5-yl}acetic acid)

3D Structure for NP0324793 ({4-[3-(furan-3-yl)-2,5-dihydroxy-4-[(2-hydroxy-3-methylbutanoyl)oxy]-3a-methyl-7-methylidene-hexahydroindeno[1,7a-b]oxiren-6-yl]-4,7a-dimethyl-2-oxo-tetrahydrofuro[2,3-c]pyran-5-yl}acetic acid)