NP-MRD: Showing NP-Card for (2r)-2-[(1r,3s,3ar,6s,7s,9as,11ar)-3,6-bis(acetyloxy)-7-hydroxy-3a,6,9a,11a-tetramethyl-1h,2h,3h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoic acid (NP0277405)

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Record Information

Version

2.0

Created at

2022-09-09 02:01:56 UTC

Updated at

2022-09-09 02:01:56 UTC

NP-MRD ID

NP0277405

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r)-2-[(1r,3s,3ar,6s,7s,9as,11ar)-3,6-bis(acetyloxy)-7-hydroxy-3a,6,9a,11a-tetramethyl-1h,2h,3h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoic acid

Description

15Alpha-Acetyl-dehydrosulphurenic acid, also known as 15a-acetyl-dehydrosulfurenate, belongs to the class of organic compounds known as monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group. (2r)-2-[(1r,3s,3ar,6s,7s,9as,11ar)-3,6-bis(acetyloxy)-7-hydroxy-3a,6,9a,11a-tetramethyl-1h,2h,3h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoic acid is found in Taiwanofungus camphoratus. (2r)-2-[(1r,3s,3ar,6s,7s,9as,11ar)-3,6-bis(acetyloxy)-7-hydroxy-3a,6,9a,11a-tetramethyl-1h,2h,3h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoic acid was first documented in 2006 (PMID: 16219379). Based on a literature review very few articles have been published on 15alpha-Acetyl-dehydrosulphurenic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092204012D          

 41 44  0  0  1  0            999 V2000
   -1.4201   -0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  2 39  1  0  0  0  0
 39 40  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309092204012D          

 41 44  0  0  1  0            999 V2000
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   -2.8490   -1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5635   -1.6180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5635   -2.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8490   -2.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2780   -2.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2780   -1.2055    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3642   -0.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1712   -0.2135    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5067    0.5402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3272    0.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8121   -0.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6628    1.3801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5837   -0.9280    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0686   -0.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3906   -1.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9427   -0.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7496   -0.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0046   -1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4525   -2.0556    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9005   -2.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7075   -2.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5145   -3.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0665   -2.3987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.8735   -2.5702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8115   -1.6141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.5868   -1.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0111   -0.8136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8042   -0.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0038    0.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3976   -1.1593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6456   -1.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0935   -2.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2866   -2.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0316   -1.5411    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4185   -2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056   -1.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089   -1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056   -2.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9  5  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  1  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
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 22 34  1  0  0  0  0
 18 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
  9 37  1  0  0  0  0
 16 37  1  0  0  0  0
 37 38  1  6  0  0  0
  2 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0277405

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(=C)CC[C@H]([C@H]1C[C@H](OC(C)=O)[C@@]2(C)C3=CCC4[C@](C)(OC(C)=O)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H50O7/c1-19(2)20(3)10-11-23(30(38)39)26-18-29(40-21(4)35)33(8)25-12-13-27-31(6,24(25)14-17-32(26,33)7)16-15-28(37)34(27,9)41-22(5)36/h12,14,19,23,26-29,37H,3,10-11,13,15-18H2,1-2,4-9H3,(H,38,39)/t23-,26-,27?,28+,29+,31-,32-,33-,34+/m1/s1

> <INCHI_KEY>
VYLJAYZXXSJLRX-ZWKBOAIUSA-N

> <FORMULA>
C34H50O7

> <MOLECULAR_WEIGHT>
570.767

> <EXACT_MASS>
570.35565395

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
65.10832842532129

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(2S,5S,6S,11R,12S,14R,15R)-6,12-bis(acetyloxy)-5-hydroxy-2,6,11,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]-6-methyl-5-methylideneheptanoic acid

> <JCHEM_LOGP>
4.817521916666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.967862144449924

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.652492892086657

> <JCHEM_PKA_STRONGEST_BASIC>
-3.250257098109496

> <JCHEM_POLAR_SURFACE_AREA>
110.13

> <JCHEM_REFRACTIVITY>
157.70020000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2S,5S,6S,11R,12S,14R,15R)-6,12-bis(acetyloxy)-5-hydroxy-2,6,11,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]-6-methyl-5-methylideneheptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.651  -0.710   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.651  -2.250   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.984  -3.020   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.318  -2.250   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.652  -3.020   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.652  -4.560   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.318  -5.330   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -7.986  -5.330   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -7.986  -2.250   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.146  -0.719   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.653  -0.399   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0     -10.279   1.008   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0     -11.811   1.169   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -12.716  -0.077   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0     -12.437   2.576   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0     -10.423  -1.732   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -11.328  -0.486   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -11.929  -2.052   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -12.960  -0.908   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -14.466  -1.228   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -14.942  -2.693   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -13.911  -3.837   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -12.881  -4.982   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -14.387  -5.302   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -15.894  -5.622   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -16.924  -4.478   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -18.430  -4.798   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0     -16.448  -3.013   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -17.895  -2.486   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0     -16.821  -1.519   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0     -18.301  -1.094   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -18.674   0.400   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     -19.409  -2.164   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0     -12.405  -3.517   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -11.375  -4.661   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -9.868  -4.341   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -9.392  -2.877   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.248  -3.907   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.317  -3.020   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.017  -2.250   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.317  -4.560   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   39                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    5   10   37                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   11   17   18   37                                             
CONECT   17   16                                                            
CONECT   18   16   19   34                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   28                                                  
CONECT   22   21   23   24   34                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   21   29   30                                             
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   22   18   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36    9   16   38                                             
CONECT   38   37                                                            
CONECT   39    2   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

View in JSmol

Synonyms

Value	Source
15a-Acetyl-dehydrosulfurenate	Generator
15a-Acetyl-dehydrosulfurenic acid	Generator
15a-Acetyl-dehydrosulphurenate	Generator
15a-Acetyl-dehydrosulphurenic acid	Generator
15alpha-Acetyl-dehydrosulfurenate	Generator
15alpha-Acetyl-dehydrosulfurenic acid	Generator
15alpha-Acetyl-dehydrosulphurenate	Generator
15Α-acetyl-dehydrosulfurenate	Generator
15Α-acetyl-dehydrosulfurenic acid	Generator
15Α-acetyl-dehydrosulphurenate	Generator
15Α-acetyl-dehydrosulphurenic acid	Generator

Chemical Formula

C₃₄H₅₀O₇

Average Mass

570.7670 Da

Monoisotopic Mass

570.35565 Da

IUPAC Name

(2R)-2-[(2S,5S,6S,11R,12S,14R,15R)-6,12-bis(acetyloxy)-5-hydroxy-2,6,11,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]-6-methyl-5-methylideneheptanoic acid

Traditional Name

(2R)-2-[(2S,5S,6S,11R,12S,14R,15R)-6,12-bis(acetyloxy)-5-hydroxy-2,6,11,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]-6-methyl-5-methylideneheptanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)C(=C)CC[C@H]([C@H]1C[C@H](OC(C)=O)[C@@]2(C)C3=CCC4[C@](C)(OC(C)=O)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C)C(O)=O

InChI Identifier

InChI=1S/C34H50O7/c1-19(2)20(3)10-11-23(30(38)39)26-18-29(40-21(4)35)33(8)25-12-13-27-31(6,24(25)14-17-32(26,33)7)16-15-28(37)34(27,9)41-22(5)36/h12,14,19,23,26-29,37H,3,10-11,13,15-18H2,1-2,4-9H3,(H,38,39)/t23-,26-,27?,28+,29+,31-,32-,33-,34+/m1/s1

InChI Key

VYLJAYZXXSJLRX-ZWKBOAIUSA-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
Taiwanofungus camphoratus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Monohydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Ergostane-skeleton
Ergosterol-skeleton
Monohydroxy bile acid, alcohol, or derivatives
Steroid ester
Steroid acid
3-hydroxy-delta-7-steroid
3-hydroxysteroid
14-alpha-methylsteroid
3-beta-hydroxysteroid
Oxosteroid
16-oxosteroid
Hydroxysteroid
Delta-7-steroid
Tricarboxylic acid or derivatives
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Alcohol
Organic oxide
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	4.82	ChemAxon
pKa (Strongest Acidic)	4.65	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	157.7 m³·mol⁻¹	ChemAxon
Polarizability	65.11 Å³	ChemAxon
Number of Rings	4	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

78441530

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588527

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hsu FL, Chou CJ, Chang YC, Chang TT, Lu MK: Promotion of hyphal growth and underlying chemical changes in Antrodia camphorata by host factors from Cinnamomum camphora. Int J Food Microbiol. 2006 Jan 15;106(1):32-8. doi: 10.1016/j.ijfoodmicro.2005.07.003. Epub 2005 Oct 10. [PubMed:16219379 ]
LOTUS database [Link]

Showing NP-Card for (2r)-2-[(1r,3s,3ar,6s,7s,9as,11ar)-3,6-bis(acetyloxy)-7-hydroxy-3a,6,9a,11a-tetramethyl-1h,2h,3h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoic acid (NP0277405)

MOL for NP0277405 ((2r)-2-[(1r,3s,3ar,6s,7s,9as,11ar)-3,6-bis(acetyloxy)-7-hydroxy-3a,6,9a,11a-tetramethyl-1h,2h,3h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoic acid)

3D MOL for NP0277405 ((2r)-2-[(1r,3s,3ar,6s,7s,9as,11ar)-3,6-bis(acetyloxy)-7-hydroxy-3a,6,9a,11a-tetramethyl-1h,2h,3h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoic acid)

3D SDF for NP0277405 ((2r)-2-[(1r,3s,3ar,6s,7s,9as,11ar)-3,6-bis(acetyloxy)-7-hydroxy-3a,6,9a,11a-tetramethyl-1h,2h,3h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoic acid)

3D-SDF for NP0277405 ((2r)-2-[(1r,3s,3ar,6s,7s,9as,11ar)-3,6-bis(acetyloxy)-7-hydroxy-3a,6,9a,11a-tetramethyl-1h,2h,3h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoic acid)

PDB for NP0277405 ((2r)-2-[(1r,3s,3ar,6s,7s,9as,11ar)-3,6-bis(acetyloxy)-7-hydroxy-3a,6,9a,11a-tetramethyl-1h,2h,3h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoic acid)

3D PDB for NP0277405 ((2r)-2-[(1r,3s,3ar,6s,7s,9as,11ar)-3,6-bis(acetyloxy)-7-hydroxy-3a,6,9a,11a-tetramethyl-1h,2h,3h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoic acid)

SMILES for NP0277405 ((2r)-2-[(1r,3s,3ar,6s,7s,9as,11ar)-3,6-bis(acetyloxy)-7-hydroxy-3a,6,9a,11a-tetramethyl-1h,2h,3h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoic acid)

INCHI for NP0277405 ((2r)-2-[(1r,3s,3ar,6s,7s,9as,11ar)-3,6-bis(acetyloxy)-7-hydroxy-3a,6,9a,11a-tetramethyl-1h,2h,3h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoic acid)

Structure for NP0277405 ((2r)-2-[(1r,3s,3ar,6s,7s,9as,11ar)-3,6-bis(acetyloxy)-7-hydroxy-3a,6,9a,11a-tetramethyl-1h,2h,3h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoic acid)

3D Structure for NP0277405 ((2r)-2-[(1r,3s,3ar,6s,7s,9as,11ar)-3,6-bis(acetyloxy)-7-hydroxy-3a,6,9a,11a-tetramethyl-1h,2h,3h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-6-methyl-5-methylideneheptanoic acid)