NP-MRD: Showing NP-Card for bis(estradiol) (NP0305572)

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Record Information

Version

2.0

Created at

2022-09-10 21:30:23 UTC

Updated at

2022-09-10 21:30:23 UTC

NP-MRD ID

NP0305572

Secondary Accession Numbers

None

Natural Product Identification

Common Name

bis(estradiol)

Description

Ostradiol.Ostradiol belongs to the class of organic compounds known as estrogens and derivatives. These are steroids with a structure containing a 3-hydroxylated estrane. bis(estradiol) is found in Asterias rubens and Solanum glaucophyllum. Based on a literature review very few articles have been published on Ostradiol.Ostradiol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102223302D          

 40 46  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309102223302D          

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   -2.7736    1.1010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4812    1.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8411    0.4764    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3729    1.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1850    0.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4653    0.1860    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2774    0.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8092    0.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6213    0.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9016   -0.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7138   -0.3949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3698   -0.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5577   -0.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0259   -1.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2138   -1.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9335   -0.4447    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1214   -0.2995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4700   -0.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7872   -0.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0165    0.4496    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5101    1.1010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  1  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  6  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 26 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 34  1  1  0  0  0
 25 35  1  0  0  0  0
 35 36  1  0  0  0  0
 22 36  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 22 39  1  0  0  0  0
 39 40  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0305572

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CC[C@@H]2O.C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CC[C@@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/2C18H24O2/c2*1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2*3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t2*14-,15-,16+,17+,18+/m11/s1

> <INCHI_KEY>
DWMXQLDCXDJLRZ-ZFOCPYFBSA-N

> <FORMULA>
C36H48O4

> <MOLECULAR_WEIGHT>
544.776

> <EXACT_MASS>
544.355260026

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
31.986911973255083

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-triene-5,14-diol)

> <JCHEM_LOGP>
3.745501328333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.37769223665565

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.327060716263132

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8839974156894889

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
79.90469999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
bis((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-triene-5,14-diol)

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      -3.365   2.275   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.693   0.889   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.700   2.067   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.184   1.796   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.339   0.347   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.855   0.076   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.848   1.253   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.364   0.982   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.887  -0.466   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.403  -0.737   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.894  -1.643   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.378  -1.372   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.385  -2.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.131  -2.279   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.654  -0.830   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.170  -0.559   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.386  -1.504   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.660  -0.640   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.232   0.839   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -5.177   2.055   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      12.098   2.275   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.770   0.889   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.763   2.067   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.279   1.796   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.802   0.347   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.318   0.076   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.311   1.253   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      19.827   0.982   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      20.350  -0.466   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      21.866  -0.737   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      19.357  -1.643   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.841  -1.372   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.848  -2.550   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.332  -2.279   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.809  -0.830   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.293  -0.559   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.077  -1.504   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.803  -0.640   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.231   0.839   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      10.286   2.055   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   16   19                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   15                                                  
CONECT    6    5    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11    6   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14    5   16                                                  
CONECT   16   15    2   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18    2   20                                                  
CONECT   20   19                                                            
CONECT   21   22                                                            
CONECT   22   21   23   36   39                                             
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   35                                                  
CONECT   26   25   27   32                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   26   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   25   36                                                  
CONECT   36   35   22   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   22   40                                                  
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₈O₄

Average Mass

544.7760 Da

Monoisotopic Mass

544.35526 Da

IUPAC Name

bis((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-triene-5,14-diol)

Traditional Name

bis((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-triene-5,14-diol)

CAS Registry Number

Not Available

SMILES

C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CC[C@@H]2O.C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CC[C@@H]2O

InChI Identifier

InChI=1S/2C18H24O2/c2*1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2*3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t2*14-,15-,16+,17+,18+/m11/s1

InChI Key

DWMXQLDCXDJLRZ-ZFOCPYFBSA-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
Asterias rubens	LOTUS Database	35616633
Solanum glaucophyllum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as estrogens and derivatives. These are steroids with a structure containing a 3-hydroxylated estrane.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Estrane steroids

Direct Parent

Estrogens and derivatives

Alternative Parents

Substituents

Estrogen-skeleton
17-hydroxysteroid
Hydroxysteroid
3-hydroxysteroid
Phenanthrene
Tetralin
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Not Available

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	3.75	ChemAxon
pKa (Strongest Acidic)	10.33	ChemAxon
pKa (Strongest Basic)	-0.88	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	79.9 m³·mol⁻¹	ChemAxon
Polarizability	31.99 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

23254426

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

66795326

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for bis(estradiol) (NP0305572)

MOL for NP0305572 (bis(estradiol))

3D MOL for NP0305572 (bis(estradiol))

3D SDF for NP0305572 (bis(estradiol))

3D-SDF for NP0305572 (bis(estradiol))

PDB for NP0305572 (bis(estradiol))

3D PDB for NP0305572 (bis(estradiol))

SMILES for NP0305572 (bis(estradiol))

INCHI for NP0305572 (bis(estradiol))

Structure for NP0305572 (bis(estradiol))

3D Structure for NP0305572 (bis(estradiol))