NP-MRD: Showing NP-Card for 2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trien-1-yl)chromen-6-yl acetate (NP0312179)

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Record Information

Version

2.0

Created at

2022-09-11 08:44:37 UTC

Updated at

2022-09-11 08:44:37 UTC

NP-MRD ID

NP0312179

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trien-1-yl)chromen-6-yl acetate

Description

2,8-Dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trien-1-yl)-2H-chromen-6-yl acetate belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. 2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trien-1-yl)chromen-6-yl acetate is found in Stypopodium flabelliforme. 2,8-Dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trien-1-yl)-2H-chromen-6-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231520552D          

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M  END

     RDKit          3D

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  Mrv1533004231520552D          

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M  END
> <DATABASE_ID>
NP0312179

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCCC(C)=CCCC(C)=CCCC1(C)OC2=C(C)C=C(OC(C)=O)C=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H40O3/c1-21(2)11-8-12-22(3)13-9-14-23(4)15-10-17-29(7)18-16-26-20-27(31-25(6)30)19-24(5)28(26)32-29/h11,13,15-16,18-20H,8-10,12,14,17H2,1-7H3

> <INCHI_KEY>
UCHDEFJNGJCEHE-UHFFFAOYSA-N

> <FORMULA>
C29H40O3

> <MOLECULAR_WEIGHT>
436.636

> <EXACT_MASS>
436.297745148

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
52.67130888897596

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trien-1-yl)-2H-chromen-6-yl acetate

> <ALOGPS_LOGP>
7.77

> <JCHEM_LOGP>
8.051648136666667

> <ALOGPS_LOGS>
-6.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.891701288892407

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
137.9558

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.67e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trien-1-yl)chromen-6-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0     -14.232  -4.797   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -13.242  -3.617   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.726  -3.884   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.736  -2.705   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.219  -2.972   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.229  -1.792   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.713  -2.060   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.723  -0.880   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.206  -1.147   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.216   0.032   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.700  -0.235   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.710   0.945   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.807   0.677   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.183  -1.037   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.743   1.479   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.756  -0.345   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -13.769  -2.170   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   32                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   31                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   30                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   29                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   27                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   21   27                                                       
CONECT   27   26   17   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   14                                                       
CONECT   30   10                                                            
CONECT   31    6                                                            
CONECT   32    2                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   66    0
END

View in JSmol

Synonyms

Value	Source
2,8-Dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trien-1-yl)-2H-chromen-6-yl acetic acid	Generator

Chemical Formula

C₂₉H₄₀O₃

Average Mass

436.6360 Da

Monoisotopic Mass

436.29775 Da

IUPAC Name

2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trien-1-yl)-2H-chromen-6-yl acetate

Traditional Name

2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trien-1-yl)chromen-6-yl acetate

CAS Registry Number

Not Available

SMILES

CC(C)=CCCC(C)=CCCC(C)=CCCC1(C)OC2=C(C)C=C(OC(C)=O)C=C2C=C1

InChI Identifier

InChI=1S/C29H40O3/c1-21(2)11-8-12-22(3)13-9-14-23(4)15-10-17-29(7)18-16-26-20-27(31-25(6)30)19-24(5)28(26)32-29/h11,13,15-16,18-20H,8-10,12,14,17H2,1-7H3

InChI Key

UCHDEFJNGJCEHE-UHFFFAOYSA-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
Stypopodium flabelliforme	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Benzopyran
1-benzopyran
Alkyl aryl ether
Benzenoid
Carboxylic acid ester
Carboxylic acid derivative
Oxacycle
Ether
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organooxygen compound
Organic oxygen 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	7.77	ALOGPS
logP	8.05	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	137.96 m³·mol⁻¹	ChemAxon
Polarizability	52.67 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

LOTUS database [Link]

Showing NP-Card for 2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trien-1-yl)chromen-6-yl acetate (NP0312179)

MOL for NP0312179 (2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trien-1-yl)chromen-6-yl acetate)

3D MOL for NP0312179 (2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trien-1-yl)chromen-6-yl acetate)

3D SDF for NP0312179 (2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trien-1-yl)chromen-6-yl acetate)

3D-SDF for NP0312179 (2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trien-1-yl)chromen-6-yl acetate)

PDB for NP0312179 (2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trien-1-yl)chromen-6-yl acetate)

3D PDB for NP0312179 (2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trien-1-yl)chromen-6-yl acetate)

SMILES for NP0312179 (2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trien-1-yl)chromen-6-yl acetate)

INCHI for NP0312179 (2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trien-1-yl)chromen-6-yl acetate)

Structure for NP0312179 (2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trien-1-yl)chromen-6-yl acetate)

3D Structure for NP0312179 (2,8-dimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trien-1-yl)chromen-6-yl acetate)