NP-MRD: Showing NP-Card for Norsuberitenone B (NP0341901)

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Record Information

Version

2.0

Created at

2024-10-18 15:55:49 UTC

Updated at

2024-10-20 00:03:11 UTC

NP-MRD ID

NP0341901

Natural Product DOI

https://doi.org/10.57994/3389

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Norsuberitenone B

Description

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

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01152316072D          

 25 27  0  0  1  0            999 V2000
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7770   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3772   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  4  9  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  6  0  0  0
 13 10  1  0  0  0  0
  2 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
 11 17  1  0  0  0  0
 17 18  2  0  0  0  0
  3 19  1  1  0  0  0
  3 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  2 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0341901

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12CCC(=O)C[C@]1(C)C[C@@H](OC(C)=O)[C@@]1([H])C(C)(C)CCC[C@]21C

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O3/c1-13(21)23-15-12-19(4)11-14(22)7-8-16(19)20(5)10-6-9-18(2,3)17(15)20/h15-17H,6-12H2,1-5H3/t15-,16+,17+,19-,20-/m1/s1

> <INCHI_KEY>
CTAUEUHVOLVLRL-HDHSKVTNSA-N

> <FORMULA>
C20H32O3

> <MOLECULAR_WEIGHT>
320.473

> <EXACT_MASS>
320.23514489

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
36.89214579778874

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4aS,4bR,8aS,9R,10aS)-4b,8,8,10a-tetramethyl-2-oxo-tetradecahydrophenanthren-9-yl acetate

> <JCHEM_LOGP>
3.8066145743333326

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.844198414410927

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
89.9593

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(4aS,4bR,8aS,9R,10aS)-4b,8,8,10a-tetramethyl-2-oxo-decahydrophenanthren-9-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-JAN-23         0                                  
HETATM    1  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.414  -1.897   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.184  -3.231   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.414  -4.565   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.184  -5.898   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.874  -4.565   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.874  -1.897   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -1.897   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0       3.644  -0.564   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.746   0.770   0.000  0.00  0.00           O+0
HETATM   19  H   UNK     0       5.954   0.770   0.000  0.00  0.00           H+0
HETATM   20  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.456  -2.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.171  -1.090   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   13   25                                             
CONECT    3    2    4   19   20                                             
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    4   10                                                       
CONECT   10    9   11   12   13                                             
CONECT   11   10   17                                                       
CONECT   12   10                                                            
CONECT   13   10    2   14   15                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   11   18                                                  
CONECT   18   17                                                            
CONECT   19    3                                                            
CONECT   20    3   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24    2                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₃₂O₃

Average Mass

320.4730 Da

Monoisotopic Mass

320.23514 Da

IUPAC Name

(4aS,4bR,8aS,9R,10aS)-4b,8,8,10a-tetramethyl-2-oxo-tetradecahydrophenanthren-9-yl acetate

Traditional Name

(4aS,4bR,8aS,9R,10aS)-4b,8,8,10a-tetramethyl-2-oxo-decahydrophenanthren-9-yl acetate

CAS Registry Number

Not Available

SMILES

[H][C@]12CCC(=O)C[C@]1(C)C[C@@H](OC(C)=O)[C@@]1([H])C(C)(C)CCC[C@]21C

InChI Identifier

InChI=1S/C20H32O3/c1-13(21)23-15-12-19(4)11-14(22)7-8-16(19)20(5)10-6-9-18(2,3)17(15)20/h15-17H,6-12H2,1-5H3/t15-,16+,17+,19-,20-/m1/s1

InChI Key

CTAUEUHVOLVLRL-HDHSKVTNSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	olsens@usf.edu	University of South Florida	Bill J. Baker	2024-10-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)	olsens@usf.edu	University of South Florida	Bill J. Baker	2024-10-18	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	olsens@usf.edu	University of South Florida	Bill J. Baker	2024-10-18	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	olsens@usf.edu	University of South Florida	Bill J. Baker	2024-10-18	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	olsens@usf.edu	University of South Florida	Bill J. Baker	2024-10-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)	olsens@usf.edu	University of South Florida	Bill J. Baker	2024-10-18	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

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	3.81	ChemAxon
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	43.37 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	89.96 m³·mol⁻¹	ChemAxon
Polarizability	36.89 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

Showing NP-Card for Norsuberitenone B (NP0341901)

MOL for NP0341901 (Norsuberitenone B)

3D MOL for NP0341901 (Norsuberitenone B)

3D SDF for NP0341901 (Norsuberitenone B)

3D-SDF for NP0341901 (Norsuberitenone B)

PDB for NP0341901 (Norsuberitenone B)

3D PDB for NP0341901 (Norsuberitenone B)

SMILES for NP0341901 (Norsuberitenone B)

INCHI for NP0341901 (Norsuberitenone B)

Structure for NP0341901 (Norsuberitenone B)

3D Structure for NP0341901 (Norsuberitenone B)