NP-MRD: Showing NP-Card for (6beta,22E)-6-Hydroxystigmasta-4,22-dien-3-one (NP0337541)

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Record Information

Version

2.0

Created at

2024-09-11 11:18:24 UTC

Updated at

2024-09-11 11:18:25 UTC

NP-MRD ID

NP0337541

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(6beta,22E)-6-Hydroxystigmasta-4,22-dien-3-one

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262313502D          

 31 34  0  0  0  0            999 V2000
   -3.7274   -0.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0140   -0.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2980   -0.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2980    0.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8699   -1.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8699   -0.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5860   -0.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5860    0.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8686    0.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1512    0.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0646    1.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1580   -0.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6266   -0.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1146    0.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6308    0.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8892    1.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3051    2.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6850    1.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2677    1.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0649    1.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2779    2.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6952    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4346    0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6477    0.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4448    1.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4448   -1.9468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7274   -1.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0154   -1.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2980   -1.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5873   -1.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5873   -2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  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
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  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
 30 31  1  0  0  0  0
M  END


  Mrv2104 05262313502D          

 31 34  0  0  0  0            999 V2000
   -3.7274   -0.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0140   -0.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2980   -0.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2980    0.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8699   -1.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8699   -0.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5860   -0.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5860    0.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8686    0.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1512    0.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0646    1.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1580   -0.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6266   -0.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1146    0.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6308    0.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8892    1.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3051    2.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6850    1.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2677    1.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0649    1.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2779    2.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6952    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4346    0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6477    0.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4448    1.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4448   -1.9468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7274   -1.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0154   -1.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2980   -1.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5873   -1.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5873   -2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  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
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  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
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337541

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(\C=C\C(C)C1CCC2C3CC(O)C4=CC(=O)CCC4(C)C3CCC12C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h8-9,16,18-20,22-25,27,31H,7,10-15,17H2,1-6H3/b9-8+

> <INCHI_KEY>
FFKIQLXJMQUBQZ-CMDGGOBGNA-N

> <FORMULA>
C29H46O2

> <MOLECULAR_WEIGHT>
426.685

> <EXACT_MASS>
426.349780721

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
52.96363067092261

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(3E)-5-ethyl-6-methylhept-3-en-2-yl]-5-hydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one

> <JCHEM_LOGP>
6.818990016333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.545776467188336

> <JCHEM_PKA_STRONGEST_BASIC>
-2.997473418310756

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
131.34679999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-[(3E)-5-ethyl-6-methylhept-3-en-2-yl]-5-hydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-one

> <JCHEM_VEBER_RULE>
1

$$$$

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      -6.958  -1.325   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.626  -0.556   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.290  -1.325   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.290   0.209   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.624  -2.877   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.624  -1.330   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.961  -0.558   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.961   0.974   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.621   1.748   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.282   0.974   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.121   2.497   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.295  -0.566   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.170  -1.053   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.081   0.189   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.177   1.438   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.660   2.900   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.570   3.988   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.145   3.298   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.233   2.210   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.721   2.608   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.119   4.096   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.031   5.184   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.411   0.032   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.809   1.520   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.297   1.918   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -8.297  -3.634   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -6.958  -2.862   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.629  -3.629   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.290  -2.870   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.963  -3.652   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.963  -5.184   0.000  0.00  0.00           O+0
CONECT    1    2   27                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    7   29                                             
CONECT    4    3                                                            
CONECT    5    6   30                                                       
CONECT    6    5    7   12                                                  
CONECT    7    3    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   15                                             
CONECT   11   10                                                            
CONECT   12    6   10   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   10   14   16                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   24                                                            
CONECT   24   20   23   25                                                  
CONECT   25   24                                                            
CONECT   26   27                                                            
CONECT   27    1   26   28                                                  
CONECT   28   27   29                                                       
CONECT   29    3   28   30                                                  
CONECT   30    5   29   31                                                  
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₄₆O₂

Average Mass

426.6850 Da

Monoisotopic Mass

426.34978 Da

IUPAC Name

1-[(3E)-5-ethyl-6-methylhept-3-en-2-yl]-5-hydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one

Traditional Name

1-[(3E)-5-ethyl-6-methylhept-3-en-2-yl]-5-hydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-one

CAS Registry Number

Not Available

SMILES

CCC(\C=C\C(C)C1CCC2C3CC(O)C4=CC(=O)CCC4(C)C3CCC12C)C(C)C

InChI Identifier

InChI=1/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h8-9,16,18-20,22-25,27,31H,7,10-15,17H2,1-6H3/b9-8+

InChI Key

FFKIQLXJMQUBQZ-CMDGGOBGNA-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	6.82	ChemAxon
pKa (Strongest Acidic)	14.55	ChemAxon
pKa (Strongest Basic)	-3	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	5	ChemAxon
Refractivity	131.35 m³·mol⁻¹	ChemAxon
Polarizability	52.96 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for (6beta,22E)-6-Hydroxystigmasta-4,22-dien-3-one (NP0337541)

MOL for NP0337541 ((6beta,22E)-6-Hydroxystigmasta-4,22-dien-3-one)

3D MOL for NP0337541 ((6beta,22E)-6-Hydroxystigmasta-4,22-dien-3-one)

3D SDF for NP0337541 ((6beta,22E)-6-Hydroxystigmasta-4,22-dien-3-one)

3D-SDF for NP0337541 ((6beta,22E)-6-Hydroxystigmasta-4,22-dien-3-one)

PDB for NP0337541 ((6beta,22E)-6-Hydroxystigmasta-4,22-dien-3-one)

3D PDB for NP0337541 ((6beta,22E)-6-Hydroxystigmasta-4,22-dien-3-one)

SMILES for NP0337541 ((6beta,22E)-6-Hydroxystigmasta-4,22-dien-3-one)

INCHI for NP0337541 ((6beta,22E)-6-Hydroxystigmasta-4,22-dien-3-one)

Structure for NP0337541 ((6beta,22E)-6-Hydroxystigmasta-4,22-dien-3-one)

3D Structure for NP0337541 ((6beta,22E)-6-Hydroxystigmasta-4,22-dien-3-one)