NP-MRD: Showing NP-Card for (10s)-3,4,5,14-tetramethoxy-10-{[(2-methoxyphenyl)methyl](methyl)amino}tricyclo[9.5.0.0²,⁷]hexadeca-1(16),2,4,6,11,14-hexaen-13-one (NP0310712)

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Record Information

Version

2.0

Created at

2022-09-11 06:13:38 UTC

Updated at

2022-09-11 06:13:38 UTC

NP-MRD ID

NP0310712

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(10s)-3,4,5,14-tetramethoxy-10-{[(2-methoxyphenyl)methyl](methyl)amino}tricyclo[9.5.0.0²,⁷]hexadeca-1(16),2,4,6,11,14-hexaen-13-one

Description

(10S)-3,4,5,14-tetramethoxy-10-{[(2-methoxyphenyl)methyl](methyl)amino}tricyclo[9.5.0.0²,⁷]Hexadeca-1(16),2,4,6,11,14-hexaen-13-one belongs to the class of organic compounds known as tropones. Tropones are compounds containing a tropone ring, which is a cycloheptatrienone ring bearing a ketone group. (10s)-3,4,5,14-tetramethoxy-10-{[(2-methoxyphenyl)methyl](methyl)amino}tricyclo[9.5.0.0²,⁷]hexadeca-1(16),2,4,6,11,14-hexaen-13-one is found in Colchicum ritchii. Based on a literature review very few articles have been published on (10S)-3,4,5,14-tetramethoxy-10-{[(2-methoxyphenyl)methyl](methyl)amino}tricyclo[9.5.0.0²,⁷]Hexadeca-1(16),2,4,6,11,14-hexaen-13-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112208132D          

 36 39  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309112208132D          

 36 39  0  0  1  0            999 V2000
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 21 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
 23 26  2  0  0  0  0
 15 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 27 36  1  0  0  0  0
 12 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0310712

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=CC=C1CN(C)[C@H]1CCC2=CC(OC)=C(OC)C(OC)=C2C2=CC=C(OC)C(=O)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C29H33NO6/c1-30(17-19-9-7-8-10-24(19)32-2)22-13-11-18-15-26(34-4)28(35-5)29(36-6)27(18)20-12-14-25(33-3)23(31)16-21(20)22/h7-10,12,14-16,22H,11,13,17H2,1-6H3/t22-/m0/s1

> <INCHI_KEY>
QNNUKBHIALSJQL-QFIPXVFZSA-N

> <FORMULA>
C29H33NO6

> <MOLECULAR_WEIGHT>
491.584

> <EXACT_MASS>
491.230787787

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
53.622597182558565

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10S)-3,4,5,14-tetramethoxy-10-{[(2-methoxyphenyl)methyl](methyl)amino}tricyclo[9.5.0.0^{2,7}]hexadeca-1(16),2,4,6,11,14-hexaen-13-one

> <JCHEM_LOGP>
4.025572149999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.722095719656288

> <JCHEM_PKA_STRONGEST_BASIC>
8.09092999441855

> <JCHEM_POLAR_SURFACE_AREA>
66.46000000000001

> <JCHEM_REFRACTIVITY>
143.0769

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(10S)-3,4,5,14-tetramethoxy-10-{[(2-methoxyphenyl)methyl](methyl)amino}tricyclo[9.5.0.0^{2,7}]hexadeca-1(16),2,4,6,11,14-hexaen-13-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.161   2.780   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.709   3.293   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.427   4.807   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.597   5.808   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.315   7.322   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.863   7.835   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.693   6.833   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.975   5.319   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.196   4.318   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       1.648   4.831   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       1.930   6.345   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.818   3.830   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.228   4.450   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.591   3.734   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.882   2.222   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.396   1.940   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.909   0.488   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.423   0.206   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      10.424   1.376   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.908  -0.682   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.420  -2.134   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.419  -3.304   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.394  -0.400   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.393  -1.570   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.905  -3.022   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.881   1.052   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.342   1.105   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.947  -0.384   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.538  -1.004   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.174  -0.288   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.062  -1.206   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.476  -0.594   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.117   1.224   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.605   1.619   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.885   2.395   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.424   2.341   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   36                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   26                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   15   27                                                  
CONECT   27   26   28   36                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   27   12                                                  
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₃₃NO₆

Average Mass

491.5840 Da

Monoisotopic Mass

491.23079 Da

IUPAC Name

(10S)-3,4,5,14-tetramethoxy-10-{[(2-methoxyphenyl)methyl](methyl)amino}tricyclo[9.5.0.0^{2,7}]hexadeca-1(16),2,4,6,11,14-hexaen-13-one

Traditional Name

(10S)-3,4,5,14-tetramethoxy-10-{[(2-methoxyphenyl)methyl](methyl)amino}tricyclo[9.5.0.0^{2,7}]hexadeca-1(16),2,4,6,11,14-hexaen-13-one

CAS Registry Number

Not Available

SMILES

COC1=CC=CC=C1CN(C)[C@H]1CCC2=CC(OC)=C(OC)C(OC)=C2C2=CC=C(OC)C(=O)C=C12

InChI Identifier

InChI=1S/C29H33NO6/c1-30(17-19-9-7-8-10-24(19)32-2)22-13-11-18-15-26(34-4)28(35-5)29(36-6)27(18)20-12-14-25(33-3)23(31)16-21(20)22/h7-10,12,14-16,22H,11,13,17H2,1-6H3/t22-/m0/s1

InChI Key

QNNUKBHIALSJQL-QFIPXVFZSA-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
Colchicum ritchii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tropones. Tropones are compounds containing a tropone ring, which is a cycloheptatrienone ring bearing a ketone group.

Kingdom

Organic compounds

Super Class

Hydrocarbon derivatives

Class

Tropones

Sub Class

Not Available

Direct Parent

Tropones

Alternative Parents

Substituents

Anisole
Phenoxy compound
Benzylamine
Phenol ether
Phenylmethylamine
Methoxybenzene
Tropone
Alkyl aryl ether
Aralkylamine
Monocyclic benzene moiety
Benzenoid
Tertiary aliphatic amine
Tertiary amine
Cyclic ketone
Ether
Amine
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	4.03	ChemAxon
pKa (Strongest Acidic)	18.72	ChemAxon
pKa (Strongest Basic)	8.09	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	66.46 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	143.08 m³·mol⁻¹	ChemAxon
Polarizability	53.62 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

162958167

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (10s)-3,4,5,14-tetramethoxy-10-{[(2-methoxyphenyl)methyl](methyl)amino}tricyclo[9.5.0.0²,⁷]hexadeca-1(16),2,4,6,11,14-hexaen-13-one (NP0310712)

MOL for NP0310712 ((10s)-3,4,5,14-tetramethoxy-10-{[(2-methoxyphenyl)methyl](methyl)amino}tricyclo[9.5.0.0²,⁷]hexadeca-1(16),2,4,6,11,14-hexaen-13-one)

3D MOL for NP0310712 ((10s)-3,4,5,14-tetramethoxy-10-{[(2-methoxyphenyl)methyl](methyl)amino}tricyclo[9.5.0.0²,⁷]hexadeca-1(16),2,4,6,11,14-hexaen-13-one)

3D SDF for NP0310712 ((10s)-3,4,5,14-tetramethoxy-10-{[(2-methoxyphenyl)methyl](methyl)amino}tricyclo[9.5.0.0²,⁷]hexadeca-1(16),2,4,6,11,14-hexaen-13-one)

3D-SDF for NP0310712 ((10s)-3,4,5,14-tetramethoxy-10-{[(2-methoxyphenyl)methyl](methyl)amino}tricyclo[9.5.0.0²,⁷]hexadeca-1(16),2,4,6,11,14-hexaen-13-one)

PDB for NP0310712 ((10s)-3,4,5,14-tetramethoxy-10-{[(2-methoxyphenyl)methyl](methyl)amino}tricyclo[9.5.0.0²,⁷]hexadeca-1(16),2,4,6,11,14-hexaen-13-one)

3D PDB for NP0310712 ((10s)-3,4,5,14-tetramethoxy-10-{[(2-methoxyphenyl)methyl](methyl)amino}tricyclo[9.5.0.0²,⁷]hexadeca-1(16),2,4,6,11,14-hexaen-13-one)

SMILES for NP0310712 ((10s)-3,4,5,14-tetramethoxy-10-{[(2-methoxyphenyl)methyl](methyl)amino}tricyclo[9.5.0.0²,⁷]hexadeca-1(16),2,4,6,11,14-hexaen-13-one)

INCHI for NP0310712 ((10s)-3,4,5,14-tetramethoxy-10-{[(2-methoxyphenyl)methyl](methyl)amino}tricyclo[9.5.0.0²,⁷]hexadeca-1(16),2,4,6,11,14-hexaen-13-one)

Structure for NP0310712 ((10s)-3,4,5,14-tetramethoxy-10-{[(2-methoxyphenyl)methyl](methyl)amino}tricyclo[9.5.0.0²,⁷]hexadeca-1(16),2,4,6,11,14-hexaen-13-one)

3D Structure for NP0310712 ((10s)-3,4,5,14-tetramethoxy-10-{[(2-methoxyphenyl)methyl](methyl)amino}tricyclo[9.5.0.0²,⁷]hexadeca-1(16),2,4,6,11,14-hexaen-13-one)