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Showing NP-Card for 16,17-Epiestriol (NP0334643)

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Record Information
Version2.0
Created at2024-09-10 19:17:03 UTC
Updated at2024-09-10 19:17:03 UTC
NP-MRD IDNP0334643
Secondary Accession NumbersNone
Natural Product Identification
Common Name16,17-Epiestriol
Description Based on a literature review very few articles have been published on 16,17-Epiestriol.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334643 (16,17-Epiestriol)

16,17-Epiestriol.mol
  Mrv2104 05252321492D          

 24 27  0  0  0  0            999 V2000
   -2.4762   -1.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3657    0.3052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.0961    0.7177    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0961    1.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0473   -0.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1907   -1.7573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1907    0.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1357    1.7573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328   -0.9323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817    0.3052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0961   -0.9323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  9 10  1  0  0  0  0
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  8 23  1  1  0  0  0
  9 24  1  6  0  0  0
M  END
Download

3D MOL for NP0334643 (16,17-Epiestriol)

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3D SDF for NP0334643 (16,17-Epiestriol)
16,17-Epiestriol.mol
  Mrv2104 05252321492D          

 24 27  0  0  0  0            999 V2000
   -2.4762   -1.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4762   -0.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617   -0.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617   -1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0473   -1.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328   -1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817   -1.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817   -0.5198    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0961   -0.1073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8808   -0.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3657    0.3052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8808    0.9727    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0961    0.7177    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0961    1.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817    1.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328    0.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328   -0.1073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0473   -0.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1907   -1.7573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1907    0.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1357    1.7573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3328   -0.9323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817    0.3052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0961   -0.9323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
  3 18  1  0  0  0  0
  5 18  2  0  0  0  0
  1 19  1  0  0  0  0
 11 20  1  1  0  0  0
 12 21  1  6  0  0  0
 17 22  1  6  0  0  0
  8 23  1  1  0  0  0
  9 24  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0334643

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12C[C@H](O)[C@@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3

> <INCHI_IDENTIFIER>
InChI=1/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16+,17-,18+/s2

> <INCHI_KEY>
PROQIPRRNZUXQM-LCBUHDLPNA-N

> <FORMULA>
C18H24O3

> <MOLECULAR_WEIGHT>
288.387

> <EXACT_MASS>
288.172544633

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
32.878442117649

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,3aS,3bR,9bS,11aS)-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,2,7-triol

> <JCHEM_LOGP>
2.6705977213333343

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.624095464604599

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.326834303487214

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1565353881592606

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
81.26619999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
16,17-epiestriol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0334643 (16,17-Epiestriol)
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PDB for NP0334643 (16,17-Epiestriol)
HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 16,17-Epiestriol.mol                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  C   UNK     0      -4.622  -2.510   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.622  -0.970   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.289  -0.200   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.289  -3.280   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.955  -2.510   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.621  -3.280   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.713  -2.510   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.713  -0.970   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.046  -0.200   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.511  -0.676   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.416   0.570   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.511   1.816   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.046   1.340   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.046   2.880   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.713   2.110   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.621   1.340   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.621  -0.200   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.955  -0.970   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.956  -3.280   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       5.956   0.570   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       3.987   3.280   0.000  0.00  0.00           O+0
HETATM   22  H   UNK     0      -0.621  -1.740   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0       0.713   0.570   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0       2.046  -1.740   0.000  0.00  0.00           H+0
CONECT    1    2    4   19                                                  
CONECT    2    1    3                                                       
CONECT    3    2   18                                                       
CONECT    4    1    5                                                       
CONECT    5    4    6   18                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   17   23                                             
CONECT    9    8   10   13   24                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   20                                                  
CONECT   12   11   13   21                                                  
CONECT   13   12    9   14   15                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16    8   18   22                                             
CONECT   18   17    3    5                                                  
CONECT   19    1                                                            
CONECT   20   11                                                            
CONECT   21   12                                                            
CONECT   22   17                                                            
CONECT   23    8                                                            
CONECT   24    9                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

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3D PDB for NP0334643 (16,17-Epiestriol)
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SMILES for NP0334643 (16,17-Epiestriol)
[H][C@@]12C[C@H](O)[C@@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
Download
INCHI for NP0334643 (16,17-Epiestriol)
InChI=1/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16+,17-,18+/s2
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View in JSmol
SynonymsNot Available
Chemical FormulaC18H24O3
Average Mass288.3870 Da
Monoisotopic Mass288.17254 Da
IUPAC Name(1S,2S,3aS,3bR,9bS,11aS)-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,2,7-triol
Traditional Name16,17-epiestriol
CAS Registry NumberNot Available
SMILES
[H][C@@]12C[C@H](O)[C@@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
InChI Identifier
InChI=1/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16+,17-,18+/s2
InChI KeyPROQIPRRNZUXQM-LCBUHDLPNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as estrogens and derivatives. These are steroids with a structure containing a 3-hydroxylated estrane.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassSteroids and steroid derivatives  
Sub ClassEstrane steroids  
Direct ParentEstrogens and derivatives  
Alternative Parents
Substituents
  • Estrogen-skeleton
    • 

  • 3-hydroxysteroid
    • 

  • 17-hydroxysteroid
    • 

  • 16-hydroxysteroid
    • 

  • 16-beta-hydroxysteroid
    • 

  • Hydroxysteroid
    • 

  • Phenanthrene
    • 

  • Tetralin
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Benzenoid
    • 

  • Cyclic alcohol
    • 

  • Secondary alcohol
    • 

  • 1,2-diol
    • 

  • Polyol
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Alcohol
    • 

  • Organic oxygen compound
    • 

  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.67ChemAxon
pKa (Strongest Acidic)10.33ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area60.69 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity81.27 m³·mol⁻¹ChemAxon
Polarizability32.88 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link16β,17α-Epiestriol  
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available