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

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Record Information
Version2.0
Created at2024-09-11 11:18:24 UTC
Updated at2024-09-11 11:18:25 UTC
NP-MRD IDNP0337541
Secondary Accession NumbersNone
Natural Product Identification
Common Name(6beta,22E)-6-Hydroxystigmasta-4,22-dien-3-one
Description (6beta,22E)-6-Hydroxystigmasta-4,22-dien-3-one was first documented in 2021 (PMID: 33708182). Based on a literature review very few articles have been published on (6beta,22E)-6-Hydroxystigmasta-4,22-dien-3-one.
Structure
Thumb
MOLSDFPDBSMILESInChI

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


  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
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  5  6  1  0  0  0  0
  5 30  1  0  0  0  0
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 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
Download

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

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

  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

$$$$

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

Download
3D PDB for NP0337541 ((6beta,22E)-6-Hydroxystigmasta-4,22-dien-3-one)
Download
SMILES for NP0337541 ((6beta,22E)-6-Hydroxystigmasta-4,22-dien-3-one)
CCC(\C=C\C(C)C1CCC2C3CC(O)C4=CC(=O)CCC4(C)C3CCC12C)C(C)C
Download
INCHI for NP0337541 ((6beta,22E)-6-Hydroxystigmasta-4,22-dien-3-one)
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+
Download
View in JSmol
Synonyms
ValueSource
(6b,22E)-6-Hydroxystigmasta-4,22-dien-3-oneGenerator
(6Β,22E)-6-hydroxystigmasta-4,22-dien-3-oneGenerator
Chemical FormulaC29H46O2
Average Mass426.6850 Da
Monoisotopic Mass426.34978 Da
IUPAC Name1-[(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 Name1-[(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 NumberNot 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 KeyFFKIQLXJMQUBQZ-CMDGGOBGNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP6.82ChemAxon
pKa (Strongest Acidic)14.55ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity131.35 m³·mol⁻¹ChemAxon
Polarizability52.96 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
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 LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Su Y, Li X, Li D, Sun J: Fecal Microbiota Transplantation Shows Marked Shifts in the Multi-Omic Profiles of Porcine Post-weaning Diarrhea. Front Microbiol. 2021 Feb 23;12:619460. doi: 10.3389/fmicb.2021.619460. eCollection 2021. [PubMed:33708182  ]