NP-MRD: Showing NP-Card for (1r,5s,7r,9r,11s)-9-benzoyl-4,4,8,8-tetramethyl-11-(3-methylbut-2-en-1-yl)tetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]tetradecane-10,12,13-trione (NP0325515)

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Record Information

Version

2.0

Created at

2022-09-12 06:19:32 UTC

Updated at

2022-09-12 06:19:33 UTC

NP-MRD ID

NP0325515

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,5s,7r,9r,11s)-9-benzoyl-4,4,8,8-tetramethyl-11-(3-methylbut-2-en-1-yl)tetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]tetradecane-10,12,13-trione

Description

CHEMBL3581604 belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. (1r,5s,7r,9r,11s)-9-benzoyl-4,4,8,8-tetramethyl-11-(3-methylbut-2-en-1-yl)tetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]tetradecane-10,12,13-trione is found in Hypericum henryi. Based on a literature review very few articles have been published on CHEMBL3581604.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309122208192D          

 34 38  0  0  1  0            999 V2000
    4.9412   -2.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2582   -1.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9252   -2.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8609   -1.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7835   -0.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8685    0.8173    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8151    1.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8070    2.5958    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9526    2.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3697    2.0342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5445    2.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4193    3.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7025    2.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1339    1.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7538    0.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5725    1.1748    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0776    0.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3621   -0.0415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4178    1.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3676    2.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3620    1.4161    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2357    1.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8591    2.1511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6423    0.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4656    0.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9227    0.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5563   -0.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7330   -0.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1638   -0.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6838    0.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4023    0.3144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5914    2.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4149    2.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6559    3.1541    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
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  1  0  0  0
  6 17  1  0  0  0  0
 17 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 21 30  1  0  0  0  0
  6 30  1  0  0  0  0
 30 31  2  0  0  0  0
 21 32  1  0  0  0  0
  8 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
M  END


  Mrv1652309122208192D          

 34 38  0  0  1  0            999 V2000
    4.9412   -2.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2582   -1.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9252   -2.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8609   -1.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7835   -0.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8685    0.8173    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8151    1.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8070    2.5958    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9526    2.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3697    2.0342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5445    2.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4193    3.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7025    2.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1339    1.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7538    0.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5725    1.1748    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0776    0.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3621   -0.0415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4178    1.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3676    2.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3620    1.4161    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2357    1.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8591    2.1511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6423    0.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4656    0.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9227    0.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5563   -0.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7330   -0.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1638   -0.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6838    0.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4023    0.3144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5914    2.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4149    2.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6559    3.1541    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
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  1  0  0  0
  6 17  1  0  0  0  0
 17 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 21 30  1  0  0  0  0
  6 30  1  0  0  0  0
 30 31  2  0  0  0  0
 21 32  1  0  0  0  0
  8 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0325515

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CC[C@]12C[C@H]3C[C@H]4C(C)(C)CC[C@@]4(C1=O)C(=O)[C@](C(=O)C1=CC=CC=C1)(C2=O)C3(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H36O4/c1-18(2)12-13-28-17-20-16-21-26(3,4)14-15-29(21,23(28)32)25(34)30(24(28)33,27(20,5)6)22(31)19-10-8-7-9-11-19/h7-12,20-21H,13-17H2,1-6H3/t20-,21+,28+,29-,30+/m1/s1

> <INCHI_KEY>
LKIFHVGNUAWISW-BBPHQLBOSA-N

> <FORMULA>
C30H36O4

> <MOLECULAR_WEIGHT>
460.614

> <EXACT_MASS>
460.261359639

> <ALOGPS_LOGP>
4.75

> <ALOGPS_LOGS>
-5.68

> <ALOGPS_SOLUBILITY>
9.56e-04 g/l

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       9.224  -4.654   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.949  -3.618   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.327  -5.112   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.207  -2.132   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.062  -0.302   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.221   1.526   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.121   3.281   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.106   4.845   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.512   4.991   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.423   3.797   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.883   4.186   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.649   5.807   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.311   4.660   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.117   2.820   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.274   1.756   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.802   2.193   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.745   0.870   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.409  -0.077   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.380   2.423   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.286   4.164   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.142   2.643   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.773   2.897   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      10.937   4.015   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      10.532   1.459   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.069   1.557   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.922   0.275   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.238  -1.105   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.702  -1.203   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.639  -0.303   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.743   1.196   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      10.084   0.587   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       8.571   4.212   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.108   4.873   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.691   5.888   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   17   30                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   32                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   10   17   19                                             
CONECT   17   16    6   18                                                  
CONECT   18   17                                                            
CONECT   19   16   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   30   32                                             
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
CONECT   30   21    6   31                                                  
CONECT   31   30                                                            
CONECT   32   21    8   33   34                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₃₆O₄

Average Mass

460.6140 Da

Monoisotopic Mass

460.26136 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)=CC[C@]12C[C@H]3C[C@H]4C(C)(C)CC[C@@]4(C1=O)C(=O)[C@](C(=O)C1=CC=CC=C1)(C2=O)C3(C)C

InChI Identifier

InChI=1S/C30H36O4/c1-18(2)12-13-28-17-20-16-21-26(3,4)14-15-29(21,23(28)32)25(34)30(24(28)33,27(20,5)6)22(31)19-10-8-7-9-11-19/h7-12,20-21H,13-17H2,1-6H3/t20-,21+,28+,29-,30+/m1/s1

InChI Key

LKIFHVGNUAWISW-BBPHQLBOSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Hypericum henryi	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Aryl alkyl ketone
Benzoyl
Benzenoid
Monocyclic benzene moiety
Organic oxide
Hydrocarbon derivative
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

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

59006667

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122178972

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,5s,7r,9r,11s)-9-benzoyl-4,4,8,8-tetramethyl-11-(3-methylbut-2-en-1-yl)tetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]tetradecane-10,12,13-trione (NP0325515)

MOL for NP0325515 ((1r,5s,7r,9r,11s)-9-benzoyl-4,4,8,8-tetramethyl-11-(3-methylbut-2-en-1-yl)tetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]tetradecane-10,12,13-trione)

3D MOL for NP0325515 ((1r,5s,7r,9r,11s)-9-benzoyl-4,4,8,8-tetramethyl-11-(3-methylbut-2-en-1-yl)tetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]tetradecane-10,12,13-trione)

3D SDF for NP0325515 ((1r,5s,7r,9r,11s)-9-benzoyl-4,4,8,8-tetramethyl-11-(3-methylbut-2-en-1-yl)tetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]tetradecane-10,12,13-trione)

3D-SDF for NP0325515 ((1r,5s,7r,9r,11s)-9-benzoyl-4,4,8,8-tetramethyl-11-(3-methylbut-2-en-1-yl)tetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]tetradecane-10,12,13-trione)

PDB for NP0325515 ((1r,5s,7r,9r,11s)-9-benzoyl-4,4,8,8-tetramethyl-11-(3-methylbut-2-en-1-yl)tetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]tetradecane-10,12,13-trione)

3D PDB for NP0325515 ((1r,5s,7r,9r,11s)-9-benzoyl-4,4,8,8-tetramethyl-11-(3-methylbut-2-en-1-yl)tetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]tetradecane-10,12,13-trione)

SMILES for NP0325515 ((1r,5s,7r,9r,11s)-9-benzoyl-4,4,8,8-tetramethyl-11-(3-methylbut-2-en-1-yl)tetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]tetradecane-10,12,13-trione)

INCHI for NP0325515 ((1r,5s,7r,9r,11s)-9-benzoyl-4,4,8,8-tetramethyl-11-(3-methylbut-2-en-1-yl)tetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]tetradecane-10,12,13-trione)

Structure for NP0325515 ((1r,5s,7r,9r,11s)-9-benzoyl-4,4,8,8-tetramethyl-11-(3-methylbut-2-en-1-yl)tetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]tetradecane-10,12,13-trione)

3D Structure for NP0325515 ((1r,5s,7r,9r,11s)-9-benzoyl-4,4,8,8-tetramethyl-11-(3-methylbut-2-en-1-yl)tetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]tetradecane-10,12,13-trione)