NP-MRD: Showing NP-Card for Portensterol (NP0337629)

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Record Information

Version

2.0

Created at

2024-09-11 11:40:55 UTC

Updated at

2024-09-11 11:40:56 UTC

NP-MRD ID

NP0337629

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Portensterol

Description

Based on a literature review very few articles have been published on Portensterol.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262314132D          

 30 33  0  0  0  0            999 V2000
   -3.2000   -1.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0719   -2.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0592   -1.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5528   -0.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073    0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1873   -0.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6810    0.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3828   -1.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8764   -0.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637    0.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    1.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035    1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672    0.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429   -0.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 14 13  1  0  0  0  0
 17  1  1  0  0  0  0
 17  2  1  0  0  0  0
 18  3  1  0  0  0  0
 18  7  1  0  0  0  0
 18 17  1  0  0  0  0
 19  4  1  0  0  0  0
 19  8  1  0  0  0  0
 20  9  2  0  0  0  0
 20 15  1  0  0  0  0
 21 13  1  0  0  0  0
 21 15  1  0  0  0  0
 22 10  1  0  0  0  0
 23 11  1  0  0  0  0
 23 19  1  0  0  0  0
 24 12  1  0  0  0  0
 24 22  1  0  0  0  0
 25 16  1  0  0  0  0
 26 22  2  0  0  0  0
 26 25  1  0  0  0  0
 27  5  1  0  0  0  0
 27 14  1  0  0  0  0
 27 20  1  0  0  0  0
 27 26  1  0  0  0  0
 28  6  1  0  0  0  0
 28 16  1  0  0  0  0
 28 23  1  0  0  0  0
 28 24  1  0  0  0  0
 29 21  1  0  0  0  0
 30 25  1  0  0  0  0
M  END


  Mrv2104 05262314132D          

 30 33  0  0  0  0            999 V2000
   -3.2000   -1.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0719   -2.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0592   -1.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5528   -0.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073    0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1873   -0.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6810    0.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    2.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3828   -1.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8764   -0.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637    0.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    1.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035    1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672    0.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429   -0.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 14 13  1  0  0  0  0
 17  1  1  0  0  0  0
 17  2  1  0  0  0  0
 18  3  1  0  0  0  0
 18  7  1  0  0  0  0
 18 17  1  0  0  0  0
 19  4  1  0  0  0  0
 19  8  1  0  0  0  0
 20  9  2  0  0  0  0
 20 15  1  0  0  0  0
 21 13  1  0  0  0  0
 21 15  1  0  0  0  0
 22 10  1  0  0  0  0
 23 11  1  0  0  0  0
 23 19  1  0  0  0  0
 24 12  1  0  0  0  0
 24 22  1  0  0  0  0
 25 16  1  0  0  0  0
 26 22  2  0  0  0  0
 26 25  1  0  0  0  0
 27  5  1  0  0  0  0
 27 14  1  0  0  0  0
 27 20  1  0  0  0  0
 27 26  1  0  0  0  0
 28  6  1  0  0  0  0
 28 16  1  0  0  0  0
 28 23  1  0  0  0  0
 28 24  1  0  0  0  0
 29 21  1  0  0  0  0
 30 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337629

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(C)\C=C/C(C)C1CCC2C3=C(C(O)CC12C)C1(C)CCC(O)CC1=CC3

> <INCHI_IDENTIFIER>
InChI=1/C28H44O2/c1-17(2)18(3)7-8-19(4)23-11-12-24-22-10-9-20-15-21(29)13-14-27(20,5)26(22)25(30)16-28(23,24)6/h7-9,17-19,21,23-25,29-30H,10-16H2,1-6H3/b8-7-

> <INCHI_KEY>
RJWIGXOAUROSSK-FPLPWBNLNA-N

> <FORMULA>
C28H44O2

> <MOLECULAR_WEIGHT>
412.658

> <EXACT_MASS>
412.334130657

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
51.37478222075062

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(3Z)-5,6-dimethylhept-3-en-2-yl]-9a,11a-dimethyl-1H,2H,3H,3aH,4H,6H,7H,8H,9H,9aH,10H,11H,11aH-cyclopenta[a]phenanthrene-7,10-diol

> <JCHEM_LOGP>
5.357938097333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.930512996696702

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.270403982128066

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5674229799783133

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
128.38059999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-[(3Z)-5,6-dimethylhept-3-en-2-yl]-9a,11a-dimethyl-1H,2H,3H,3aH,4H,6H,7H,8H,9H,10H,11H-cyclopenta[a]phenanthrene-7,10-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -5.973  -2.844   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.868  -4.481   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.977  -2.050   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.032  -0.834   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.897   1.123   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.200   0.373   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.083  -0.412   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.138   0.803   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.950   5.198   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.434   4.926   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.095   3.288   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.180   4.152   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.929   1.665   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.413   1.394   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.459   4.291   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.865   0.581   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.448  -3.055   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.503  -1.839   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.612   0.593   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.943   4.020   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.452   3.114   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.911   3.478   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.667   1.809   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.395   3.207   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.381   0.852   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.904   2.301   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.420   2.572   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.872   1.759   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       9.968   3.385   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.373  -0.325   0.000  0.00  0.00           O+0
CONECT    1   17                                                            
CONECT    2   17                                                            
CONECT    3   18                                                            
CONECT    4   19                                                            
CONECT    5   27                                                            
CONECT    6   28                                                            
CONECT    7    8   18                                                       
CONECT    8    7   19                                                       
CONECT    9   10   20                                                       
CONECT   10    9   22                                                       
CONECT   11   12   23                                                       
CONECT   12   11   24                                                       
CONECT   13   14   21                                                       
CONECT   14   13   27                                                       
CONECT   15   20   21                                                       
CONECT   16   25   28                                                       
CONECT   17    1    2   18                                                  
CONECT   18    3    7   17                                                  
CONECT   19    4    8   23                                                  
CONECT   20    9   15   27                                                  
CONECT   21   13   15   29                                                  
CONECT   22   10   24   26                                                  
CONECT   23   11   19   28                                                  
CONECT   24   12   22   28                                                  
CONECT   25   16   26   30                                                  
CONECT   26   22   25   27                                                  
CONECT   27    5   14   20   26                                             
CONECT   28    6   16   23   24                                             
CONECT   29   21                                                            
CONECT   30   25                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₄₄O₂

Average Mass

412.6580 Da

Monoisotopic Mass

412.33413 Da

IUPAC Name

1-[(3Z)-5,6-dimethylhept-3-en-2-yl]-9a,11a-dimethyl-1H,2H,3H,3aH,4H,6H,7H,8H,9H,9aH,10H,11H,11aH-cyclopenta[a]phenanthrene-7,10-diol

Traditional Name

1-[(3Z)-5,6-dimethylhept-3-en-2-yl]-9a,11a-dimethyl-1H,2H,3H,3aH,4H,6H,7H,8H,9H,10H,11H-cyclopenta[a]phenanthrene-7,10-diol

CAS Registry Number

Not Available

SMILES

CC(C)C(C)\C=C/C(C)C1CCC2C3=C(C(O)CC12C)C1(C)CCC(O)CC1=CC3

InChI Identifier

InChI=1/C28H44O2/c1-17(2)18(3)7-8-19(4)23-11-12-24-22-10-9-20-15-21(29)13-14-27(20,5)26(22)25(30)16-28(23,24)6/h7-9,17-19,21,23-25,29-30H,10-16H2,1-6H3/b8-7-

InChI Key

RJWIGXOAUROSSK-FPLPWBNLNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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	5.36	ChemAxon
pKa (Strongest Acidic)	18.27	ChemAxon
pKa (Strongest Basic)	-0.57	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	4	ChemAxon
Refractivity	128.38 m³·mol⁻¹	ChemAxon
Polarizability	51.37 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	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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Portensterol (NP0337629)

MOL for NP0337629 (Portensterol)

3D MOL for NP0337629 (Portensterol)

3D SDF for NP0337629 (Portensterol)

3D-SDF for NP0337629 (Portensterol)

PDB for NP0337629 (Portensterol)

3D PDB for NP0337629 (Portensterol)

SMILES for NP0337629 (Portensterol)

INCHI for NP0337629 (Portensterol)

Structure for NP0337629 (Portensterol)

3D Structure for NP0337629 (Portensterol)