NP-MRD: Showing NP-Card for sustanon (NP0210938)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-05 08:59:13 UTC

Updated at

2022-09-05 08:59:13 UTC

NP-MRD ID

NP0210938

Secondary Accession Numbers

None

Natural Product Identification

Common Name

sustanon

Description

Testosterone belongs to the class of organic compounds known as androgens and derivatives. These are 3-hydroxylated C19 steroid hormones. They are known to favor the development of masculine characteristics. They also show profound effects on scalp and body hair in humans. Testosterone is an extremely weak basic (essentially neutral) compound (based on its pKa). Within humans, testosterone participates in a number of enzymatic reactions. In particular, testosterone can be converted into 19-hydroxytestosterone through the action of the enzyme cytochrome P450 19A1. In addition, testosterone can be converted into androstenedione; which is catalyzed by the enzyme testosterone 17-beta-dehydrogenase 3. In humans, testosterone is involved in the metabolic disorder called the 17-beta hydroxysteroid dehydrogenase III deficiency pathway. Outside of the human body, Testosterone is found, on average, in the highest concentration within milk (cow). Testosterone has also been detected, but not quantified in, several different foods, such as common hazelnuts, cottonseeds, garden onions, corns, and muskmelons. sustanon is found in Curvularia lunata and Ilybius fenestratus. This could make testosterone a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 49 52  0  0  0  0  0  0  0  0999 V2000
   -2.0312    0.7032   -1.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8350    0.3650   -0.2121 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5228    1.4854    0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0004    1.4789    0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5419    0.2163   -0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6165    0.1860   -0.8267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7872   -1.0073    0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4695   -0.9390    0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7284   -2.2029    0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2818   -1.9803    0.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2477   -0.8867   -0.3115 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7193   -0.8941   -0.4385 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3256   -1.8278    0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6310   -1.1347    1.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1913    0.3113    0.9628 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3967    0.6650    2.0225 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343    0.3802   -0.3752 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5734    0.3941   -1.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7059    1.6406   -0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2372    1.6314   -0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3676    0.3764    0.1743 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2107    0.3577   -2.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9497    0.1555   -2.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2642    1.7764   -1.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    2.4717    0.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2554    1.4160    1.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4869    1.5792    1.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3492    2.3537   -0.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3287   -1.9313    0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8686   -2.8960   -0.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2043   -2.6822    1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2669   -2.9129    0.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2861   -1.5669    1.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2513   -1.1317   -1.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9745   -1.4124   -1.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7183   -1.8785    1.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5016   -2.8354    0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4427   -1.3548    0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8757   -1.3575    2.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0901    0.9491    0.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7256    1.4901    2.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7888   -0.6474   -1.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4656    0.9104   -1.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1652    0.9165   -2.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9289    2.1606   -1.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1329    2.3685    0.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2971    1.8772   -1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1094    2.4600    0.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3517    0.4030    1.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  6
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 11  1  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
  8  7  2  0
  7  5  1  0
  5  6  2  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 12 17  1  0
 15 17  1  0
  2 21  1  0
  2  8  1  0
 18 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 21 49  1  1
 11 34  1  6
 10 32  1  0
 10 33  1  0
  9 30  1  0
  9 31  1  0
  7 29  1  0
  4 27  1  0
  4 28  1  0
  3 25  1  0
  3 26  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
 12 35  1  6
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  6
 16 41  1  0
M  END


  Mrv1652305221920172D          

 21 24  0  0  0  0            999 V2000
    4.5466    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    1.6179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 12  3  1  0  0  0  0
 12 11  2  0  0  0  0
 13  7  1  0  0  0  0
 13 11  1  0  0  0  0
 14  4  1  0  0  0  0
 15  5  1  0  0  0  0
 15 14  1  0  0  0  0
 16  8  1  0  0  0  0
 16 14  1  0  0  0  0
 17  6  1  0  0  0  0
 18  1  1  0  0  0  0
 18  9  1  0  0  0  0
 18 12  1  0  0  0  0
 18 16  1  0  0  0  0
 19  2  1  0  0  0  0
 19 10  1  0  0  0  0
 19 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20 13  2  0  0  0  0
 21 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0210938

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC12CCC3C(CCC4=CC(=O)CCC34C)C1CCC2O

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3

> <INCHI_KEY>
MUMGGOZAMZWBJJ-UHFFFAOYSA-N

> <FORMULA>
C19H28O2

> <MOLECULAR_WEIGHT>
288.4244

> <EXACT_MASS>
288.20893014

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
33.95388612473775

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
3.365423297666668

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.377705208106928

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.08686012168563

> <JCHEM_PKA_STRONGEST_BASIC>
-0.883941123357545

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
84.42979999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  C   UNK     0       8.487   2.489   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.791   3.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.541  -1.585   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.025  -1.314   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.770  -0.539   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.495   0.325   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.519   1.947   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.971   2.761   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.003   2.218   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.455   3.032   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.049  -0.678   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.533  -0.407   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.042   0.499   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.502   0.135   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.986   0.406   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.494   1.312   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.923   1.804   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.010   1.041   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.462   1.854   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      13.558   0.228   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       1.978   3.020   0.000  0.00  0.00           O+0
CONECT    1   18                                                            
CONECT    2   19                                                            
CONECT    3    4   12                                                       
CONECT    4    3   14                                                       
CONECT    5    6   15                                                       
CONECT    6    5   17                                                       
CONECT    7    9   13                                                       
CONECT    8   10   16                                                       
CONECT    9    7   18                                                       
CONECT   10    8   19                                                       
CONECT   11   12   13                                                       
CONECT   12    3   11   18                                                  
CONECT   13    7   11   20                                                  
CONECT   14    4   15   16                                                  
CONECT   15    5   14   19                                                  
CONECT   16    8   14   18                                                  
CONECT   17    6   19   21                                                  
CONECT   18    1    9   12   16                                             
CONECT   19    2   10   15   17                                             
CONECT   20   13                                                            
CONECT   21   17                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   48    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₂₈O₂

Average Mass

288.4244 Da

Monoisotopic Mass

288.20893 Da

IUPAC Name

14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

Traditional Name

14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

CAS Registry Number

Not Available

SMILES

CC12CCC3C(CCC4=CC(=O)CCC34C)C1CCC2O

InChI Identifier

InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3

InChI Key

MUMGGOZAMZWBJJ-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
Curvularia lunata	LOTUS Database	35616633
Ilybius fenestratus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as androgens and derivatives. These are 3-hydroxylated C19 steroid hormones. They are known to favor the development of masculine characteristics. They also show profound effects on scalp and body hair in humans.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Androstane steroids

Direct Parent

Androgens and derivatives

Alternative Parents

Substituents

Androgen-skeleton
3-oxo-delta-4-steroid
3-oxosteroid
Hydroxysteroid
Oxosteroid
17-hydroxysteroid
Delta-4-steroid
Cyclohexenone
Cyclic alcohol
Secondary alcohol
Ketone
Cyclic ketone
Organooxygen compound
Alcohol
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

a hormone (TESTOSTERONE )

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	2.99	ALOGPS
logP	3.37	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	19.09	ChemAxon
pKa (Strongest Basic)	-0.88	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	84.43 m³·mol⁻¹	ChemAxon
Polarizability	33.95 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB011544

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Testosterone

METLIN ID

Not Available

PubChem Compound

5408

PDB ID

Not Available

ChEBI ID

94444

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for sustanon (NP0210938)

MOL for NP0210938 (sustanon)

3D MOL for NP0210938 (sustanon)

3D SDF for NP0210938 (sustanon)

3D-SDF for NP0210938 (sustanon)

PDB for NP0210938 (sustanon)

3D PDB for NP0210938 (sustanon)

SMILES for NP0210938 (sustanon)

INCHI for NP0210938 (sustanon)

Structure for NP0210938 (sustanon)

3D Structure for NP0210938 (sustanon)