NP-MRD: Showing NP-Card for Agosterol A3 (NP0070844)

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Record Information

Version

2.0

Created at

2022-04-28 16:15:57 UTC

Updated at

2022-04-28 16:15:57 UTC

NP-MRD ID

NP0070844

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Agosterol A3

Description

(1R,2R,5S,6R,7S,8R,11R,14R,15R,17R)-5,6-bis(acetyloxy)-17-hydroxy-14-[(2S,3R,5E)-3-hydroxy-5-(propan-2-yl)hept-5-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-9-en-8-yl acetate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Agosterol A3 is found in Acanthodendrilla sp. Based on a literature review very few articles have been published on (1R,2R,5S,6R,7S,8R,11R,14R,15R,17R)-5,6-bis(acetyloxy)-17-hydroxy-14-[(2S,3R,5E)-3-hydroxy-5-(propan-2-yl)hept-5-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-9-en-8-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282218152D          

 43 46  0  0  1  0            999 V2000
    4.2475    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    1.3777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9960    0.7470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.4354    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.8134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652304282218152D          

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    4.5278    1.3777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9960    0.7470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1838    0.8922    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9035    1.6682    0.0000 C   0  0  2  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
    2.0914    1.8134    0.0000 C   0  0  2  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  1  0  0  0  0  0  0  0  0  0
    2.9323   -0.5144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4005   -1.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6808   -1.9210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5884   -0.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    1.3279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4672    2.1038    0.0000 C   0  0  2  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
    1.8111    2.5893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3429    3.2200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    2.0770    0.0000 C   0  0  2  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
    0.0962    0.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637    2.7283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6810    2.6155    0.0000 C   0  0  1  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
   -3.0046    3.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3155    2.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8091    1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5109    3.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3282    3.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    4.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9919    1.8513    0.0000 O   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
    0.1073    2.8462    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
    4.2763   -0.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0884   -0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6202    0.4566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3687   -0.9500    0.0000 C   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
    5.8717    1.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6838    1.7180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5914    2.6391    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
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  8 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
  7 18  1  0  0  0  0
 18 19  1  1  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 15 22  1  6  0  0  0
 20 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 24 32  1  6  0  0  0
 23 33  1  1  0  0  0
 16 34  1  6  0  0  0
  5 35  1  6  0  0  0
  3 36  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
  2 40  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0070844

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C(/C[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](OC(C)=O)[C@H]4[C@@H](OC(C)=O)[C@H](CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C)OC(C)=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C35H54O8/c1-10-23(18(2)3)15-27(39)19(4)25-11-12-26-24-16-30(42-21(6)37)32-33(43-22(7)38)29(41-20(5)36)13-14-34(32,8)31(24)28(40)17-35(25,26)9/h10,16,18-19,25-33,39-40H,11-15,17H2,1-9H3/b23-10+/t19-,25+,26-,27+,28+,29-,30+,31+,32-,33-,34+,35+/m0/s1

> <INCHI_KEY>
SQHIJUNAPLAJLM-IDTUGVNMSA-N

> <FORMULA>
C35H54O8

> <MOLECULAR_WEIGHT>
602.809

> <EXACT_MASS>
602.381868699

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
68.40434648276504

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5S,6R,7S,8R,11R,14R,15R,17R)-5,6-bis(acetyloxy)-17-hydroxy-14-[(2S,3R,5E)-3-hydroxy-5-(propan-2-yl)hept-5-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-yl acetate

> <ALOGPS_LOGP>
5.27

> <JCHEM_LOGP>
3.958539730666665

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.76441563881558

> <JCHEM_PKA_STRONGEST_BASIC>
-0.20402329072264014

> <JCHEM_POLAR_SURFACE_AREA>
119.36000000000001

> <JCHEM_REFRACTIVITY>
163.95680000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,6R,7S,8R,11R,14R,15R,17R)-5,6-bis(acetyloxy)-17-hydroxy-14-[(2S,3R,5E)-3-hydroxy-5-isopropylhept-5-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       7.929   4.020   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.452   2.572   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.459   1.394   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.943   1.666   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.420   3.114   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.413   4.291   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.904   3.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.911   2.208   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.434   0.759   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.950   0.488   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.474  -0.960   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.481  -2.138   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.004  -3.586   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.965  -1.866   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.395   2.479   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.872   3.927   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.865   5.104   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.381   4.833   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.374   6.011   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.667   3.877   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.095   2.398   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.179   1.534   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.612   5.093   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.138   4.882   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.083   6.098   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.609   5.887   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.189   4.461   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.244   3.245   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.554   7.103   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.079   6.893   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.973   8.530   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.718   3.456   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.032   6.519   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.200   5.313   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.897   4.562   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       7.982  -0.054   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       9.498  -0.325   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      10.491   0.852   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      10.022  -1.773   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       9.968   2.301   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      10.961   3.478   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      12.477   3.207   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      10.437   4.926   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   40                                                  
CONECT    3    2    4   36                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7   35                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   18                                                  
CONECT    8    7    9   15                                                  
CONECT    9    8   10                                                       
CONECT   10    9    4   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    8   16   22                                                  
CONECT   16   15   17   20   34                                             
CONECT   17   16   18                                                       
CONECT   18   17    7   19                                                  
CONECT   19   18                                                            
CONECT   20   16   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   15                                                       
CONECT   23   20   24   33                                                  
CONECT   24   23   25   32                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   24                                                            
CONECT   33   23                                                            
CONECT   34   16                                                            
CONECT   35    5                                                            
CONECT   36    3   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40    2   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   92    0
END

View in JSmol

Synonyms

Value	Source
(1R,2R,5S,6R,7S,8R,11R,14R,15R,17R)-5,6-Bis(acetyloxy)-17-hydroxy-14-[(2S,3R,5E)-3-hydroxy-5-(propan-2-yl)hept-5-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadec-9-en-8-yl acetic acid	Generator

Chemical Formula

C₃₅H₅₄O₈

Average Mass

602.8090 Da

Monoisotopic Mass

602.38187 Da

IUPAC Name

(1R,2R,5S,6R,7S,8R,11R,14R,15R,17R)-5,6-bis(acetyloxy)-17-hydroxy-14-[(2S,3R,5E)-3-hydroxy-5-(propan-2-yl)hept-5-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-yl acetate

Traditional Name

(1R,2R,5S,6R,7S,8R,11R,14R,15R,17R)-5,6-bis(acetyloxy)-17-hydroxy-14-[(2S,3R,5E)-3-hydroxy-5-isopropylhept-5-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-yl acetate

CAS Registry Number

Not Available

SMILES

C\C=C(/C[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](OC(C)=O)[C@H]4[C@@H](OC(C)=O)[C@H](CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C)OC(C)=O)C(C)C

InChI Identifier

InChI=1S/C35H54O8/c1-10-23(18(2)3)15-27(39)19(4)25-11-12-26-24-16-30(42-21(6)37)32-33(43-22(7)38)29(41-20(5)36)13-14-34(32,8)31(24)28(40)17-35(25,26)9/h10,16,18-19,25-33,39-40H,11-15,17H2,1-9H3/b23-10+/t19-,25+,26-,27+,28+,29-,30+,31+,32-,33-,34+,35+/m0/s1

InChI Key

SQHIJUNAPLAJLM-IDTUGVNMSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Acanthodendrilla sp.	Animalia	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Trihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
22-hydroxysteroid
Bile acid, alcohol, or derivatives
Steroid ester
1-hydroxysteroid
11-hydroxysteroid
11-alpha-hydroxysteroid
Oxosteroid
16-oxosteroid
Hydroxysteroid
Steroid
Delta-7-steroid
Tricarboxylic acid or derivatives
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	5.27	ALOGPS
logP	3.96	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	19.76	ChemAxon
pKa (Strongest Basic)	-0.2	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	11	ChemAxon
Refractivity	163.96 m³·mol⁻¹	ChemAxon
Polarizability	68.4 Å³	ChemAxon
Number of Rings	4	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

162819068

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Agosterol A3 (NP0070844)

MOL for NP0070844 (Agosterol A3)

3D MOL for NP0070844 (Agosterol A3)

3D SDF for NP0070844 (Agosterol A3)

3D-SDF for NP0070844 (Agosterol A3)

PDB for NP0070844 (Agosterol A3)

3D PDB for NP0070844 (Agosterol A3)

SMILES for NP0070844 (Agosterol A3)

INCHI for NP0070844 (Agosterol A3)

Structure for NP0070844 (Agosterol A3)

3D Structure for NP0070844 (Agosterol A3)