NP-MRD: Showing NP-Card for Anthoteibinene A (NP0332683)

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Record Information

Version

1.0

Created at

2024-03-21 13:45:09 UTC

Updated at

2024-04-24 20:26:50 UTC

NP-MRD ID

NP0332683

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Anthoteibinene A

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03212413452D          

 21 23  0  0  0  0            999 V2000
    2.1001   -2.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4326   -1.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5189   -1.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8514   -0.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9377    0.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6913    0.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9463    1.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    1.2639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262    0.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7799    0.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8661   -0.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6198   -1.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1987   -1.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2725   -0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3588   -0.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4614    1.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6409    1.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1560    2.5126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6645    2.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4915    3.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6790   -2.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 15  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  2 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0332683

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1CCC2=C(CCN(C)C)OC3=CC(C)=CC1=C23

> <INCHI_IDENTIFIER>
InChI=1/C19H27NO/c1-12(2)14-6-7-15-17(8-9-20(4)5)21-18-11-13(3)10-16(14)19(15)18/h10-12,14H,6-9H2,1-5H3

> <INCHI_KEY>
ZTSUDJMXSHALSI-UHFFFAOYNA-N

> <FORMULA>
C19H27NO

> <MOLECULAR_WEIGHT>
285.431

> <EXACT_MASS>
285.209264493

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
35.42878844485074

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dimethyl({2-[10-methyl-7-(propan-2-yl)-2-oxatricyclo[6.3.1.0^{4,12}]dodeca-1(11),3,8(12),9-tetraen-3-yl]ethyl})amine

> <JCHEM_LOGP>
4.593440634333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.864328376005565

> <JCHEM_POLAR_SURFACE_AREA>
16.380000000000003

> <JCHEM_REFRACTIVITY>
89.80529999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2-{7-isopropyl-10-methyl-2-oxatricyclo[6.3.1.0^{4,12}]dodeca-1(11),3,8(12),9-tetraen-3-yl}ethyl)dimethylamine

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 21-MAR-24   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-MAR-24         0                                  
HETATM    1  C   UNK     0       3.920  -4.605   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.674  -3.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.835  -2.168   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.589  -1.263   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.750   0.268   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.157   0.895   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.633   2.359   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.173   2.359   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.649   0.895   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.056   0.268   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.217  -1.263   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.624  -1.890   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.971  -2.168   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.242  -1.542   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.403  -0.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.728   3.605   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.196   3.444   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       0.291   4.690   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -1.240   4.529   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.917   6.097   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.267  -4.326   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   21                                                  
CONECT    3    2    4   14                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   15                                                  
CONECT    7    6    8   16                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13    3   15                                                  
CONECT   15   14    9    6                                                  
CONECT   16    7   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21    2                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₂₇NO

Average Mass

285.4310 Da

Monoisotopic Mass

285.20926 Da

IUPAC Name

dimethyl({2-[10-methyl-7-(propan-2-yl)-2-oxatricyclo[6.3.1.0^{4,12}]dodeca-1(11),3,8(12),9-tetraen-3-yl]ethyl})amine

Traditional Name

(2-{7-isopropyl-10-methyl-2-oxatricyclo[6.3.1.0^{4,12}]dodeca-1(11),3,8(12),9-tetraen-3-yl}ethyl)dimethylamine

CAS Registry Number

Not Available

SMILES

CC(C)C1CCC2=C(CCN(C)C)OC3=CC(C)=CC1=C23

InChI Identifier

InChI=1/C19H27NO/c1-12(2)14-6-7-15-17(8-9-20(4)5)21-18-11-13(3)10-16(14)19(15)18/h10-12,14H,6-9H2,1-5H3

InChI Key

ZTSUDJMXSHALSI-UHFFFAOYNA-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)	Not Available	University of South Florida	Bill J. Baker	2024-03-21	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CDCL3, experimental)	Not Available	University of South Florida	Bill J. Baker	2024-03-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCL3, experimental)	Not Available	University of South Florida	Bill J. Baker	2024-03-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, CDCL3, experimental)	Not Available	University of South Florida	Bill J. Baker	2024-03-21	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CDCL3, experimental)	Not Available	University of South Florida	Bill J. Baker	2024-03-21	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
grandiflora		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	4.59	ChemAxon
pKa (Strongest Basic)	8.86	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	16.38 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	89.81 m³·mol⁻¹	ChemAxon
Polarizability	35.43 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for Anthoteibinene A (NP0332683)

MOL for NP0332683 (Anthoteibinene A)

3D MOL for NP0332683 (Anthoteibinene A)

3D SDF for NP0332683 (Anthoteibinene A)

3D-SDF for NP0332683 (Anthoteibinene A)

PDB for NP0332683 (Anthoteibinene A)

3D PDB for NP0332683 (Anthoteibinene A)

SMILES for NP0332683 (Anthoteibinene A)

INCHI for NP0332683 (Anthoteibinene A)

Structure for NP0332683 (Anthoteibinene A)

3D Structure for NP0332683 (Anthoteibinene A)