NP-MRD: Showing NP-Card for 1-[1-(3,4-dimethyl-5-oxo-2h-furan-2-yl)propan-2-yl]-11-hydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl 1-methyl 3-hydroxy-3-methylpentanedioate (NP0250079)

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Record Information

Version

2.0

Created at

2022-09-07 12:49:13 UTC

Updated at

2022-09-07 12:49:13 UTC

NP-MRD ID

NP0250079

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-[1-(3,4-dimethyl-5-oxo-2h-furan-2-yl)propan-2-yl]-11-hydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl 1-methyl 3-hydroxy-3-methylpentanedioate

Description

14-[1-(3,4-Dimethyl-5-oxo-2,5-dihydrofuran-2-yl)propan-2-yl]-16-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-5-yl 1-methyl 3-hydroxy-3-methylpentanedioate belongs to the class of organic compounds known as withanolides and derivatives. These are c28 steroids structurally characterized by an ergostane skeleton usually functionalized at carbons 1, 22 and 26 to form a lactone ring. 1-[1-(3,4-dimethyl-5-oxo-2h-furan-2-yl)propan-2-yl]-11-hydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl 1-methyl 3-hydroxy-3-methylpentanedioate is found in Fomitopsis palustris. Based on a literature review very few articles have been published on 14-[1-(3,4-dimethyl-5-oxo-2,5-dihydrofuran-2-yl)propan-2-yl]-16-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-5-yl 1-methyl 3-hydroxy-3-methylpentanedioate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072214492D          

 46 50  0  0  0  0            999 V2000
    8.8975   -2.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0853   -2.1616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8050   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3369   -0.7550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9929   -1.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7126   -0.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4885   -0.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9367   -0.7448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4323    0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6202    0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0884   -0.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.2325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035    1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232    2.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    1.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    0.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8792   -0.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6077    0.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5867    1.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0119    3.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1821    4.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672    2.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073    2.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    2.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7187    3.5104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    2.5893    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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 30 31  1  0  0  0  0
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 34 35  1  0  0  0  0
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 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
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 40 41  1  0  0  0  0
 30 42  1  0  0  0  0
 26 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 18 46  1  0  0  0  0
M  END

     RDKit          3D

104108  0  0  0  0  0  0  0  0999 V2000
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   11.3225   -0.9812   -1.3936 O   0  0  0  0  0  0  0  0  0  0  0  0
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 46 44  1  0
 44 45  1  0
 44 42  1  0
 42 43  1  6
 42 30  1  0
 30 29  1  0
 29 28  1  0
 28 26  1  0
 26 27  1  1
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 38 40  2  0
 40 41  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 23 13  1  0
 18 16  1  0
 26 42  1  0
 40 34  1  0
 26 19  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  5 50  1  0
  5 51  1  0
  7 52  1  0
  7 53  1  0
  7 54  1  0
  8 55  1  0
  9 56  1  0
  9 57  1  0
 13 58  1  6
 14 59  1  0
 14 60  1  0
 15 61  1  0
 15 62  1  0
 17 63  1  0
 17 64  1  0
 17 65  1  0
 22 70  1  6
 21 68  1  0
 21 69  1  0
 20 66  1  0
 20 67  1  0
 46103  1  0
 46104  1  0
 44101  1  1
 45102  1  0
 43 98  1  0
 43 99  1  0
 43100  1  0
 30 84  1  6
 29 82  1  0
 29 83  1  0
 28 80  1  0
 28 81  1  0
 27 77  1  0
 27 78  1  0
 27 79  1  0
 31 85  1  1
 32 86  1  0
 32 87  1  0
 32 88  1  0
 33 89  1  0
 33 90  1  0
 34 91  1  1
 39 92  1  0
 39 93  1  0
 39 94  1  0
 41 95  1  0
 41 96  1  0
 41 97  1  0
 24 71  1  0
 24 72  1  0
 24 73  1  0
 25 74  1  0
 25 75  1  0
 25 76  1  0
M  END


  Mrv1652309072214492D          

 46 50  0  0  0  0            999 V2000
    8.8975   -2.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0853   -2.1616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8050   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3369   -0.7550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9929   -1.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7126   -0.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4885   -0.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9367   -0.7448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4323    0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6202    0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0884   -0.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.2325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035    1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232    2.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    1.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    0.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8792   -0.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6077    0.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    1.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    0.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    0.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    1.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    2.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637    2.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5528    3.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6810    2.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1873    3.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0119    3.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2922    4.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0847    4.2452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6409    4.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6677    5.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9580    4.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1821    4.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672    2.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073    2.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    2.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7187    3.5104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    2.5893    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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 19 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
 29 30  1  0  0  0  0
 30 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
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 34 40  1  0  0  0  0
 40 41  1  0  0  0  0
 30 42  1  0  0  0  0
 26 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 18 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0250079

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CC(C)(O)CC(=O)OC1CCC2(C)C(CCC3=C2CC(O)C2(C)C(CCC32C)C(C)CC2OC(=O)C(C)=C2C)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C38H58O8/c1-21(17-27-22(2)23(3)33(42)45-27)24-13-16-37(8)25-11-12-28-34(4,5)30(46-32(41)20-35(6,43)19-31(40)44-10)14-15-36(28,7)26(25)18-29(39)38(24,37)9/h21,24,27-30,39,43H,11-20H2,1-10H3

> <INCHI_KEY>
SKKGKBYNUUBYFX-UHFFFAOYSA-N

> <FORMULA>
C38H58O8

> <MOLECULAR_WEIGHT>
642.874

> <EXACT_MASS>
642.413168828

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
75.06776275747376

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-[1-(3,4-dimethyl-5-oxo-2,5-dihydrofuran-2-yl)propan-2-yl]-16-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl 1-methyl 3-hydroxy-3-methylpentanedioate

> <JCHEM_LOGP>
5.640032655333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.580396820021253

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.63079668729096

> <JCHEM_PKA_STRONGEST_BASIC>
-0.29495068047817374

> <JCHEM_POLAR_SURFACE_AREA>
119.36

> <JCHEM_REFRACTIVITY>
175.49730000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
14-[1-(3,4-dimethyl-5-oxo-2H-furan-2-yl)propan-2-yl]-16-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl 1-methyl 3-hydroxy-3-methylpentanedioate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      16.609  -4.306   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      15.093  -4.035   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      14.569  -2.587   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      15.562  -1.409   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      13.053  -2.316   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.530  -0.867   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.979  -0.344   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      11.082  -1.390   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      12.007   0.581   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.491   0.852   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.498  -0.325   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       9.968   2.301   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       8.452   2.572   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.929   4.020   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.413   4.291   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.420   3.114   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.897   4.562   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.904   3.385   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.911   2.208   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.434   0.759   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.950   0.488   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.943   1.666   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.459   1.394   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.241  -0.130   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.601   0.361   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.395   2.479   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.764   0.984   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.179   1.534   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.095   2.398   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.667   3.877   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.612   5.093   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.032   6.519   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.138   4.882   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.083   6.098   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -5.622   6.048   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -6.145   7.496   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -7.625   7.924   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -4.930   8.442   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.980   9.981   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.655   7.577   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.207   8.101   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.872   3.927   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.200   5.313   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.865   5.104   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       1.342   6.553   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       3.381   4.833   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   23                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18   22                                             
CONECT   17   16                                                            
CONECT   18   16   19   46                                                  
CONECT   19   18   20   26                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   16   23                                                  
CONECT   23   22   13   24   25                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   19   27   28   42                                             
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   42                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   40                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   34   41                                                  
CONECT   41   40                                                            
CONECT   42   30   26   43   44                                             
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   18                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

View in JSmol

Synonyms

Value	Source
14-[1-(3,4-Dimethyl-5-oxo-2,5-dihydrofuran-2-yl)propan-2-yl]-16-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-5-yl 1-methyl 3-hydroxy-3-methylpentanedioic acid	Generator

Chemical Formula

C₃₈H₅₈O₈

Average Mass

642.8740 Da

Monoisotopic Mass

642.41317 Da

IUPAC Name

14-[1-(3,4-dimethyl-5-oxo-2,5-dihydrofuran-2-yl)propan-2-yl]-16-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl 1-methyl 3-hydroxy-3-methylpentanedioate

Traditional Name

14-[1-(3,4-dimethyl-5-oxo-2H-furan-2-yl)propan-2-yl]-16-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl 1-methyl 3-hydroxy-3-methylpentanedioate

CAS Registry Number

Not Available

SMILES

COC(=O)CC(C)(O)CC(=O)OC1CCC2(C)C(CCC3=C2CC(O)C2(C)C(CCC32C)C(C)CC2OC(=O)C(C)=C2C)C1(C)C

InChI Identifier

InChI=1S/C38H58O8/c1-21(17-27-22(2)23(3)33(42)45-27)24-13-16-37(8)25-11-12-28-34(4,5)30(46-32(41)20-35(6,43)19-31(40)44-10)14-15-36(28,7)26(25)18-29(39)38(24,37)9/h21,24,27-30,39,43H,11-20H2,1-10H3

InChI Key

SKKGKBYNUUBYFX-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
Fomitopsis palustris	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as withanolides and derivatives. These are c28 steroids structurally characterized by an ergostane skeleton usually functionalized at carbons 1, 22 and 26 to form a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Withanolides and derivatives

Alternative Parents

Substituents

Triterpenoid
Withanolide-skeleton
Steroid ester
Hydroxysteroid
12-hydroxysteroid
Tricarboxylic acid or derivatives
Fatty acid methyl ester
Fatty acid ester
Fatty acyl
2-furanone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Tertiary alcohol
Dihydrofuran
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	5.64	ChemAxon
pKa (Strongest Acidic)	13.63	ChemAxon
pKa (Strongest Basic)	-0.29	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	119.36 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	175.5 m³·mol⁻¹	ChemAxon
Polarizability	75.07 Å³	ChemAxon
Number of Rings	5	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

162815050

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-[1-(3,4-dimethyl-5-oxo-2h-furan-2-yl)propan-2-yl]-11-hydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl 1-methyl 3-hydroxy-3-methylpentanedioate (NP0250079)

MOL for NP0250079 (1-[1-(3,4-dimethyl-5-oxo-2h-furan-2-yl)propan-2-yl]-11-hydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl 1-methyl 3-hydroxy-3-methylpentanedioate)

3D MOL for NP0250079 (1-[1-(3,4-dimethyl-5-oxo-2h-furan-2-yl)propan-2-yl]-11-hydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl 1-methyl 3-hydroxy-3-methylpentanedioate)

3D SDF for NP0250079 (1-[1-(3,4-dimethyl-5-oxo-2h-furan-2-yl)propan-2-yl]-11-hydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl 1-methyl 3-hydroxy-3-methylpentanedioate)

3D-SDF for NP0250079 (1-[1-(3,4-dimethyl-5-oxo-2h-furan-2-yl)propan-2-yl]-11-hydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl 1-methyl 3-hydroxy-3-methylpentanedioate)

PDB for NP0250079 (1-[1-(3,4-dimethyl-5-oxo-2h-furan-2-yl)propan-2-yl]-11-hydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl 1-methyl 3-hydroxy-3-methylpentanedioate)

3D PDB for NP0250079 (1-[1-(3,4-dimethyl-5-oxo-2h-furan-2-yl)propan-2-yl]-11-hydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl 1-methyl 3-hydroxy-3-methylpentanedioate)

SMILES for NP0250079 (1-[1-(3,4-dimethyl-5-oxo-2h-furan-2-yl)propan-2-yl]-11-hydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl 1-methyl 3-hydroxy-3-methylpentanedioate)

INCHI for NP0250079 (1-[1-(3,4-dimethyl-5-oxo-2h-furan-2-yl)propan-2-yl]-11-hydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl 1-methyl 3-hydroxy-3-methylpentanedioate)

Structure for NP0250079 (1-[1-(3,4-dimethyl-5-oxo-2h-furan-2-yl)propan-2-yl]-11-hydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl 1-methyl 3-hydroxy-3-methylpentanedioate)

3D Structure for NP0250079 (1-[1-(3,4-dimethyl-5-oxo-2h-furan-2-yl)propan-2-yl]-11-hydroxy-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-7-yl 1-methyl 3-hydroxy-3-methylpentanedioate)