NP-MRD: Showing NP-Card for [(11s,14s)-4-[(3r)-3,7-dimethylocta-1,6-dien-3-yl]-12-hydroxy-11-isopropyl-10-methyl-4,10,13-triazatricyclo[7.6.1.0⁵,¹⁶]hexadeca-1,5(16),6,8,12-pentaen-14-yl]methyl acetate (NP0198159)

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Record Information

Version

2.0

Created at

2022-09-04 16:33:41 UTC

Updated at

2022-09-04 16:33:41 UTC

NP-MRD ID

NP0198159

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(11s,14s)-4-[(3r)-3,7-dimethylocta-1,6-dien-3-yl]-12-hydroxy-11-isopropyl-10-methyl-4,10,13-triazatricyclo[7.6.1.0⁵,¹⁶]hexadeca-1,5(16),6,8,12-pentaen-14-yl]methyl acetate

Description

[(11S,14S)-4-[(3R)-3,7-dimethylocta-1,6-dien-3-yl]-12-hydroxy-10-methyl-11-(propan-2-yl)-4,10,13-triazatricyclo[7.6.1.0⁵,¹⁶]Hexadeca-1,5,7,9(16),12-pentaen-14-yl]methyl acetate belongs to the class of organic compounds known as aminoquinolines and derivatives. These are organic compounds containing an amino group attached to a quinoline ring system. [(11s,14s)-4-[(3r)-3,7-dimethylocta-1,6-dien-3-yl]-12-hydroxy-11-isopropyl-10-methyl-4,10,13-triazatricyclo[7.6.1.0⁵,¹⁶]hexadeca-1,5(16),6,8,12-pentaen-14-yl]methyl acetate is found in Stylocheilus longicauda. Based on a literature review very few articles have been published on [(11S,14S)-4-[(3R)-3,7-dimethylocta-1,6-dien-3-yl]-12-hydroxy-10-methyl-11-(propan-2-yl)-4,10,13-triazatricyclo[7.6.1.0⁵,¹⁶]Hexadeca-1,5,7,9(16),12-pentaen-14-yl]methyl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042218332D          

 36 38  0  0  1  0            999 V2000
    1.2375    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309042218332D          

 36 38  0  0  1  0            999 V2000
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    3.6902   -1.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -0.6320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5467   -1.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 16 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  4  0  0  0
 23 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 11 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0198159

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@@H]1N(C)C2=CC=CC3=C2C(C[C@@H](COC(C)=O)N=C1O)=CCN3[C@](C)(CCC=C(C)C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C30H43N3O3/c1-9-30(7,16-11-12-20(2)3)33-17-15-23-18-24(19-36-22(6)34)31-29(35)28(21(4)5)32(8)25-13-10-14-26(33)27(23)25/h9-10,12-15,21,24,28H,1,11,16-19H2,2-8H3,(H,31,35)/t24-,28-,30-/m0/s1

> <INCHI_KEY>
ULXFKLAVFJFHTL-GVTDLTHXSA-N

> <FORMULA>
C30H43N3O3

> <MOLECULAR_WEIGHT>
493.692

> <EXACT_MASS>
493.330442257

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
56.49698647122585

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(11S,14S)-4-[(3R)-3,7-dimethylocta-1,6-dien-3-yl]-12-hydroxy-10-methyl-11-(propan-2-yl)-4,10,13-triazatricyclo[7.6.1.0^{5,16}]hexadeca-1,5(16),6,8,12-pentaen-14-yl]methyl acetate

> <JCHEM_LOGP>
6.150730376110472

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.076289396724063

> <JCHEM_PKA_STRONGEST_BASIC>
3.1438623007283386

> <JCHEM_POLAR_SURFACE_AREA>
65.36999999999999

> <JCHEM_REFRACTIVITY>
150.21279999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(11S,14S)-4-[(3R)-3,7-dimethylocta-1,6-dien-3-yl]-12-hydroxy-11-isopropyl-10-methyl-4,10,13-triazatricyclo[7.6.1.0^{5,16}]hexadeca-1,5(16),6,8,12-pentaen-14-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       2.310   5.954   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.770   5.954   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.770   3.286   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335   7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.657   2.720   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.174   2.987   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.508   2.217   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.687   3.207   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       7.420   4.724   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.600   5.714   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.047   5.187   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.332   7.230   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0       7.034   0.770   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       6.508  -0.677   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       7.687  -1.667   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.174  -1.447   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.441  -2.964   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.262  -3.954   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.888  -3.490   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       3.657  -1.180   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       2.887  -2.513   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5   11                                             
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    3   12   35                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   36                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   22                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   16   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   29                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   25   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   11   36                                                  
CONECT   36   35   31   14                                                  
MASTER        0    0    0    0    0    0    0    0   36    0   76    0
END

View in JSmol

Synonyms

Value	Source
[(11S,14S)-4-[(3R)-3,7-Dimethylocta-1,6-dien-3-yl]-12-hydroxy-10-methyl-11-(propan-2-yl)-4,10,13-triazatricyclo[7.6.1.0,]hexadeca-1,5,7,9(16),12-pentaen-14-yl]methyl acetic acid	Generator

Chemical Formula

C₃₀H₄₃N₃O₃

Average Mass

493.6920 Da

Monoisotopic Mass

493.33044 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H]1N(C)C2=CC=CC3=C2C(C[C@@H](COC(C)=O)N=C1O)=CCN3[C@](C)(CCC=C(C)C)C=C

InChI Identifier

InChI=1S/C30H43N3O3/c1-9-30(7,16-11-12-20(2)3)33-17-15-23-18-24(19-36-22(6)34)31-29(35)28(21(4)5)32(8)25-13-10-14-26(33)27(23)25/h9-10,12-15,21,24,28H,1,11,16-19H2,2-8H3,(H,31,35)/t24-,28-,30-/m0/s1

InChI Key

ULXFKLAVFJFHTL-GVTDLTHXSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Stylocheilus longicauda	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminoquinolines and derivatives. These are organic compounds containing an amino group attached to a quinoline ring system.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Aminoquinolines and derivatives

Direct Parent

Aminoquinolines and derivatives

Alternative Parents

Substituents

Aminoquinoline
Dihydroquinolone
Aromatic monoterpenoid
Dihydroquinoline
Monoterpenoid
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Benzenoid
Cyclic carboximidic acid
Amino acid or derivatives
Carboxylic acid ester
Tertiary amine
Carboxylic acid derivative
Azacycle
Monocarboxylic acid or derivatives
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Amine
Carbonyl group
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	6.15	ChemAxon
pKa (Strongest Acidic)	5.08	ChemAxon
pKa (Strongest Basic)	3.14	ChemAxon
Hydrogen Acceptor Count	5	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

163188500

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(11s,14s)-4-[(3r)-3,7-dimethylocta-1,6-dien-3-yl]-12-hydroxy-11-isopropyl-10-methyl-4,10,13-triazatricyclo[7.6.1.0⁵,¹⁶]hexadeca-1,5(16),6,8,12-pentaen-14-yl]methyl acetate (NP0198159)

MOL for NP0198159 ([(11s,14s)-4-[(3r)-3,7-dimethylocta-1,6-dien-3-yl]-12-hydroxy-11-isopropyl-10-methyl-4,10,13-triazatricyclo[7.6.1.0⁵,¹⁶]hexadeca-1,5(16),6,8,12-pentaen-14-yl]methyl acetate)

3D MOL for NP0198159 ([(11s,14s)-4-[(3r)-3,7-dimethylocta-1,6-dien-3-yl]-12-hydroxy-11-isopropyl-10-methyl-4,10,13-triazatricyclo[7.6.1.0⁵,¹⁶]hexadeca-1,5(16),6,8,12-pentaen-14-yl]methyl acetate)

3D SDF for NP0198159 ([(11s,14s)-4-[(3r)-3,7-dimethylocta-1,6-dien-3-yl]-12-hydroxy-11-isopropyl-10-methyl-4,10,13-triazatricyclo[7.6.1.0⁵,¹⁶]hexadeca-1,5(16),6,8,12-pentaen-14-yl]methyl acetate)

3D-SDF for NP0198159 ([(11s,14s)-4-[(3r)-3,7-dimethylocta-1,6-dien-3-yl]-12-hydroxy-11-isopropyl-10-methyl-4,10,13-triazatricyclo[7.6.1.0⁵,¹⁶]hexadeca-1,5(16),6,8,12-pentaen-14-yl]methyl acetate)

PDB for NP0198159 ([(11s,14s)-4-[(3r)-3,7-dimethylocta-1,6-dien-3-yl]-12-hydroxy-11-isopropyl-10-methyl-4,10,13-triazatricyclo[7.6.1.0⁵,¹⁶]hexadeca-1,5(16),6,8,12-pentaen-14-yl]methyl acetate)

3D PDB for NP0198159 ([(11s,14s)-4-[(3r)-3,7-dimethylocta-1,6-dien-3-yl]-12-hydroxy-11-isopropyl-10-methyl-4,10,13-triazatricyclo[7.6.1.0⁵,¹⁶]hexadeca-1,5(16),6,8,12-pentaen-14-yl]methyl acetate)

SMILES for NP0198159 ([(11s,14s)-4-[(3r)-3,7-dimethylocta-1,6-dien-3-yl]-12-hydroxy-11-isopropyl-10-methyl-4,10,13-triazatricyclo[7.6.1.0⁵,¹⁶]hexadeca-1,5(16),6,8,12-pentaen-14-yl]methyl acetate)

INCHI for NP0198159 ([(11s,14s)-4-[(3r)-3,7-dimethylocta-1,6-dien-3-yl]-12-hydroxy-11-isopropyl-10-methyl-4,10,13-triazatricyclo[7.6.1.0⁵,¹⁶]hexadeca-1,5(16),6,8,12-pentaen-14-yl]methyl acetate)

Structure for NP0198159 ([(11s,14s)-4-[(3r)-3,7-dimethylocta-1,6-dien-3-yl]-12-hydroxy-11-isopropyl-10-methyl-4,10,13-triazatricyclo[7.6.1.0⁵,¹⁶]hexadeca-1,5(16),6,8,12-pentaen-14-yl]methyl acetate)

3D Structure for NP0198159 ([(11s,14s)-4-[(3r)-3,7-dimethylocta-1,6-dien-3-yl]-12-hydroxy-11-isopropyl-10-methyl-4,10,13-triazatricyclo[7.6.1.0⁵,¹⁶]hexadeca-1,5(16),6,8,12-pentaen-14-yl]methyl acetate)