NP-MRD: Showing NP-Card for (3'x,5'a,9'x,10'b)-O-(6-Oxo-7-drimen-11-yl)umbelliferone (NP0335100)

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Record Information

Version

2.0

Created at

2024-09-10 23:53:37 UTC

Updated at

2024-09-10 23:53:38 UTC

NP-MRD ID

NP0335100

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3'x,5'a,9'x,10'b)-O-(6-Oxo-7-drimen-11-yl)umbelliferone

Description

(3'X,5'a,9'x,10'b)-O-(6-Oxo-7-drimen-11-yl)umbelliferone belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). Based on a literature review very few articles have been published on (3'x,5'a,9'x,10'b)-O-(6-Oxo-7-drimen-11-yl)umbelliferone.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262302252D          

 28 31  0  0  0  0            999 V2000
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131    3.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    3.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  2  0  0  0  0
  9  7  2  0  0  0  0
 10  5  1  0  0  0  0
 11  5  1  0  0  0  0
 15  1  1  0  0  0  0
 15 12  2  0  0  0  0
 16  6  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  0  0  0  0
 17 13  2  0  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 12  1  0  0  0  0
 20 13  1  0  0  0  0
 20 16  2  0  0  0  0
 21  9  1  0  0  0  0
 22 19  1  0  0  0  0
 23  2  1  0  0  0  0
 23  3  1  0  0  0  0
 23 10  1  0  0  0  0
 23 22  1  0  0  0  0
 24  4  1  0  0  0  0
 24 11  1  0  0  0  0
 24 18  1  0  0  0  0
 24 22  1  0  0  0  0
 25 19  2  0  0  0  0
 26 21  2  0  0  0  0
 27 14  1  0  0  0  0
 27 17  1  0  0  0  0
 28 20  1  0  0  0  0
 28 21  1  0  0  0  0
M  END


  Mrv2104 05262302252D          

 28 31  0  0  0  0            999 V2000
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131    3.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    3.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  2  0  0  0  0
  9  7  2  0  0  0  0
 10  5  1  0  0  0  0
 11  5  1  0  0  0  0
 15  1  1  0  0  0  0
 15 12  2  0  0  0  0
 16  6  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  0  0  0  0
 17 13  2  0  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 12  1  0  0  0  0
 20 13  1  0  0  0  0
 20 16  2  0  0  0  0
 21  9  1  0  0  0  0
 22 19  1  0  0  0  0
 23  2  1  0  0  0  0
 23  3  1  0  0  0  0
 23 10  1  0  0  0  0
 23 22  1  0  0  0  0
 24  4  1  0  0  0  0
 24 11  1  0  0  0  0
 24 18  1  0  0  0  0
 24 22  1  0  0  0  0
 25 19  2  0  0  0  0
 26 21  2  0  0  0  0
 27 14  1  0  0  0  0
 27 17  1  0  0  0  0
 28 20  1  0  0  0  0
 28 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335100

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC(=O)C2C(C)(C)CCCC2(C)C1COC1=CC2=C(C=CC(=O)O2)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C24H28O4/c1-15-12-19(25)22-23(2,3)10-5-11-24(22,4)18(15)14-27-17-8-6-16-7-9-21(26)28-20(16)13-17/h6-9,12-13,18,22H,5,10-11,14H2,1-4H3

> <INCHI_KEY>
CKZQOSCRZFMJSZ-UHFFFAOYNA-N

> <FORMULA>
C24H28O4

> <MOLECULAR_WEIGHT>
380.484

> <EXACT_MASS>
380.198759382

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
42.42958059987569

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-[(2,5,5,8a-tetramethyl-4-oxo-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)methoxy]-2H-chromen-2-one

> <JCHEM_LOGP>
4.944468792333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.74773787185521

> <JCHEM_PKA_STRONGEST_BASIC>
-4.585188543475129

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
109.79519999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
7-[(2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)methoxy]chromen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.011   7.290   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.991   7.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  12.320   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336  17.710   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002  20.020   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336  16.170   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  20.790   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  16.170   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  13.090   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002  18.480   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002  15.400   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  17.710   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  20.020   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.668   6.930   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.001  20.790   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       8.002  13.860   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.335  18.480   0.000  0.00  0.00           O+0
CONECT    1   15                                                            
CONECT    2   23                                                            
CONECT    3   23                                                            
CONECT    4   24                                                            
CONECT    5   10   11                                                       
CONECT    6    8   16                                                       
CONECT    7    9   16                                                       
CONECT    8    6   17                                                       
CONECT    9    7   21                                                       
CONECT   10    5   23                                                       
CONECT   11    5   24                                                       
CONECT   12   15   19                                                       
CONECT   13   17   20                                                       
CONECT   14   18   27                                                       
CONECT   15    1   12   18                                                  
CONECT   16    6    7   20                                                  
CONECT   17    8   13   27                                                  
CONECT   18   14   15   24                                                  
CONECT   19   12   22   25                                                  
CONECT   20   13   16   28                                                  
CONECT   21    9   26   28                                                  
CONECT   22   19   23   24                                                  
CONECT   23    2    3   10   22                                             
CONECT   24    4   11   18   22                                             
CONECT   25   19                                                            
CONECT   26   21                                                            
CONECT   27   14   17                                                       
CONECT   28   20   21                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₂₈O₄

Average Mass

380.4840 Da

Monoisotopic Mass

380.19876 Da

IUPAC Name

7-[(2,5,5,8a-tetramethyl-4-oxo-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)methoxy]-2H-chromen-2-one

Traditional Name

7-[(2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl)methoxy]chromen-2-one

CAS Registry Number

Not Available

SMILES

CC1=CC(=O)C2C(C)(C)CCCC2(C)C1COC1=CC2=C(C=CC(=O)O2)C=C1

InChI Identifier

InChI=1/C24H28O4/c1-15-12-19(25)22-23(2,3)10-5-11-24(22,4)18(15)14-27-17-8-6-16-7-9-21(26)28-20(16)13-17/h6-9,12-13,18,22H,5,10-11,14H2,1-4H3

InChI Key

CKZQOSCRZFMJSZ-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Not Available

Direct Parent

Coumarins and derivatives

Alternative Parents

Substituents

Coumarin
Benzopyran
1-benzopyran
Alkyl aryl ether
Cyclohexenone
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Lactone
Ketone
Oxacycle
Ether
Organoheterocyclic compound
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
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	4.94	ChemAxon
pKa (Strongest Acidic)	17.75	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	109.8 m³·mol⁻¹	ChemAxon
Polarizability	42.43 Å³	ChemAxon
Number of Rings	4	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

Not Available

Showing NP-Card for (3'x,5'a,9'x,10'b)-O-(6-Oxo-7-drimen-11-yl)umbelliferone (NP0335100)

MOL for NP0335100 ((3'x,5'a,9'x,10'b)-O-(6-Oxo-7-drimen-11-yl)umbelliferone)

3D MOL for NP0335100 ((3'x,5'a,9'x,10'b)-O-(6-Oxo-7-drimen-11-yl)umbelliferone)

3D SDF for NP0335100 ((3'x,5'a,9'x,10'b)-O-(6-Oxo-7-drimen-11-yl)umbelliferone)

3D-SDF for NP0335100 ((3'x,5'a,9'x,10'b)-O-(6-Oxo-7-drimen-11-yl)umbelliferone)

PDB for NP0335100 ((3'x,5'a,9'x,10'b)-O-(6-Oxo-7-drimen-11-yl)umbelliferone)

3D PDB for NP0335100 ((3'x,5'a,9'x,10'b)-O-(6-Oxo-7-drimen-11-yl)umbelliferone)

SMILES for NP0335100 ((3'x,5'a,9'x,10'b)-O-(6-Oxo-7-drimen-11-yl)umbelliferone)

INCHI for NP0335100 ((3'x,5'a,9'x,10'b)-O-(6-Oxo-7-drimen-11-yl)umbelliferone)

Structure for NP0335100 ((3'x,5'a,9'x,10'b)-O-(6-Oxo-7-drimen-11-yl)umbelliferone)

3D Structure for NP0335100 ((3'x,5'a,9'x,10'b)-O-(6-Oxo-7-drimen-11-yl)umbelliferone)