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Showing NP-Card for Neriantogenin (NP0335593)

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Record Information
Version2.0
Created at2024-09-11 02:19:32 UTC
Updated at2024-09-11 02:19:32 UTC
NP-MRD IDNP0335593
Secondary Accession NumbersNone
Natural Product Identification
Common NameNeriantogenin
DescriptionNeriantogenin belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton. Based on a literature review very few articles have been published on Neriantogenin.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335593 (Neriantogenin)


  Mrv2104 05262304512D          

 27 31  0  0  0  0            999 V2000
    4.5466    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2351    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2889    2.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0452    2.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0463   -1.1135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8377    2.5963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6061    2.8734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 13  9  2  0  0  0  0
 13 12  1  0  0  0  0
 14  3  1  0  0  0  0
 14 10  1  0  0  0  0
 15  5  1  0  0  0  0
 15 10  1  0  0  0  0
 16  4  1  0  0  0  0
 17  6  1  0  0  0  0
 17 16  1  0  0  0  0
 18 11  2  0  0  0  0
 18 13  1  0  0  0  0
 19 11  1  0  0  0  0
 20  9  1  0  0  0  0
 21 16  1  0  0  0  0
 21 19  1  0  0  0  0
 22  1  1  0  0  0  0
 22  7  1  0  0  0  0
 22 14  1  0  0  0  0
 22 17  1  0  0  0  0
 23  2  1  0  0  0  0
 23  8  1  0  0  0  0
 23 18  1  0  0  0  0
 23 21  1  0  0  0  0
 24 15  1  0  0  0  0
 25 19  1  0  0  0  0
 26 20  2  0  0  0  0
 27 12  1  0  0  0  0
 27 20  1  0  0  0  0
M  END
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3D MOL for NP0335593 (Neriantogenin)

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3D SDF for NP0335593 (Neriantogenin)

  Mrv2104 05262304512D          

 27 31  0  0  0  0            999 V2000
    4.5466    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2351    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2889    2.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0452    2.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0463   -1.1135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8377    2.5963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6061    2.8734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 13  9  2  0  0  0  0
 13 12  1  0  0  0  0
 14  3  1  0  0  0  0
 14 10  1  0  0  0  0
 15  5  1  0  0  0  0
 15 10  1  0  0  0  0
 16  4  1  0  0  0  0
 17  6  1  0  0  0  0
 17 16  1  0  0  0  0
 18 11  2  0  0  0  0
 18 13  1  0  0  0  0
 19 11  1  0  0  0  0
 20  9  1  0  0  0  0
 21 16  1  0  0  0  0
 21 19  1  0  0  0  0
 22  1  1  0  0  0  0
 22  7  1  0  0  0  0
 22 14  1  0  0  0  0
 22 17  1  0  0  0  0
 23  2  1  0  0  0  0
 23  8  1  0  0  0  0
 23 18  1  0  0  0  0
 23 21  1  0  0  0  0
 24 15  1  0  0  0  0
 25 19  1  0  0  0  0
 26 20  2  0  0  0  0
 27 12  1  0  0  0  0
 27 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335593

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC12CCC3C(CCC4CC(O)CCC34C)C1C(O)C=C2C1=CC(=O)OC1

> <INCHI_IDENTIFIER>
InChI=1/C23H32O4/c1-22-7-5-15(24)10-14(22)3-4-16-17(22)6-8-23(2)18(11-19(25)21(16)23)13-9-20(26)27-12-13/h9,11,14-17,19,21,24-25H,3-8,10,12H2,1-2H3

> <INCHI_KEY>
LOUCJBIZSPLEFL-UHFFFAOYNA-N

> <FORMULA>
C23H32O4

> <MOLECULAR_WEIGHT>
372.505

> <EXACT_MASS>
372.23005951

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
42.66434907555519

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{3,7-dihydroxy-9a,11a-dimethyl-3H,3aH,3bH,4H,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl}-2,5-dihydrofuran-2-one

> <JCHEM_LOGP>
2.5902638036666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.296396321113367

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.953680789568635

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8449337793625995

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
104.47799999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-{3,7-dihydroxy-9a,11a-dimethyl-3H,3aH,3bH,4H,5H,5aH,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-1-yl}-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0335593 (Neriantogenin)
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PDB for NP0335593 (Neriantogenin)
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       8.487   2.489   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.791   3.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.541  -1.585   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.025  -1.314   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.519   1.947   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.971   2.761   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.003   2.218   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.455   3.032   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.439   2.970   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.049  -0.678   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.495   0.325   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.406   4.499   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.978   3.020   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.533  -0.407   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.042   0.499   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.502   0.135   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.494   1.312   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.923   1.804   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.770  -0.539   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.084   4.418   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.985   0.406   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.010   1.041   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.462   1.854   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      13.558   0.228   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       3.820  -2.079   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.564   4.846   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       1.131   5.364   0.000  0.00  0.00           O+0
CONECT    1   22                                                            
CONECT    2   23                                                            
CONECT    3    4   14                                                       
CONECT    4    3   16                                                       
CONECT    5    7   15                                                       
CONECT    6    8   17                                                       
CONECT    7    5   22                                                       
CONECT    8    6   23                                                       
CONECT    9   13   20                                                       
CONECT   10   14   15                                                       
CONECT   11   18   19                                                       
CONECT   12   13   27                                                       
CONECT   13    9   12   18                                                  
CONECT   14    3   10   22                                                  
CONECT   15    5   10   24                                                  
CONECT   16    4   17   21                                                  
CONECT   17    6   16   22                                                  
CONECT   18   11   13   23                                                  
CONECT   19   11   21   25                                                  
CONECT   20    9   26   27                                                  
CONECT   21   16   19   23                                                  
CONECT   22    1    7   14   17                                             
CONECT   23    2    8   18   21                                             
CONECT   24   15                                                            
CONECT   25   19                                                            
CONECT   26   20                                                            
CONECT   27   12   20                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   62    0
END

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3D PDB for NP0335593 (Neriantogenin)
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SMILES for NP0335593 (Neriantogenin)
CC12CCC3C(CCC4CC(O)CCC34C)C1C(O)C=C2C1=CC(=O)OC1
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INCHI for NP0335593 (Neriantogenin)
InChI=1/C23H32O4/c1-22-7-5-15(24)10-14(22)3-4-16-17(22)6-8-23(2)18(11-19(25)21(16)23)13-9-20(26)27-12-13/h9,11,14-17,19,21,24-25H,3-8,10,12H2,1-2H3
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SynonymsNot Available
Chemical FormulaC23H32O4
Average Mass372.5050 Da
Monoisotopic Mass372.23006 Da
IUPAC Name4-{3,7-dihydroxy-9a,11a-dimethyl-3H,3aH,3bH,4H,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl}-2,5-dihydrofuran-2-one
Traditional Name4-{3,7-dihydroxy-9a,11a-dimethyl-3H,3aH,3bH,4H,5H,5aH,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-1-yl}-5H-furan-2-one
CAS Registry NumberNot Available
SMILES
CC12CCC3C(CCC4CC(O)CCC34C)C1C(O)C=C2C1=CC(=O)OC1
InChI Identifier
InChI=1/C23H32O4/c1-22-7-5-15(24)10-14(22)3-4-16-17(22)6-8-23(2)18(11-19(25)21(16)23)13-9-20(26)27-12-13/h9,11,14-17,19,21,24-25H,3-8,10,12H2,1-2H3
InChI KeyLOUCJBIZSPLEFL-UHFFFAOYNA-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 steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassSteroids and steroid derivatives  
Sub ClassSteroid lactones  
Direct ParentSteroid lactones  
Alternative Parents
Substituents
  • Steroid lactone
    • 

  • Androgen-skeleton
    • 

  • Androstane-skeleton
    • 

  • 3-hydroxysteroid
    • 

  • 15-hydroxysteroid
    • 

  • Hydroxysteroid
    • 

  • 2-furanone
    • 

  • Cyclic alcohol
    • 

  • Dihydrofuran
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Enoate ester
    • 

  • Lactone
    • 

  • Carboxylic acid ester
    • 

  • Secondary alcohol
    • 

  • Organoheterocyclic compound
    • 

  • Carboxylic acid derivative
    • 

  • Oxacycle
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Alcohol
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organic oxide
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
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
logP2.59ChemAxon
pKa (Strongest Acidic)9.95ChemAxon
pKa (Strongest Basic)-0.84ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity104.48 m³·mol⁻¹ChemAxon
Polarizability42.66 ųChemAxon
Number of Rings5ChemAxon
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 LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available