NP-MRD: Showing NP-Card for Lepidiumterpenoid (NP0338059)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2024-09-11 13:39:32 UTC

Updated at

2024-09-11 13:39:32 UTC

NP-MRD ID

NP0338059

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Lepidiumterpenoid

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262316112D          

 29 29  0  0  0  0            999 V2000
    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4362    6.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9059    7.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17 10  2  0  0  0  0
 18 11  1  0  0  0  0
 20  2  1  0  0  0  0
 20 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21  3  1  0  0  0  0
 21 16  1  0  0  0  0
 22  4  1  0  0  0  0
 22 14  1  0  0  0  0
 23  5  1  0  0  0  0
 23 15  1  0  0  0  0
 24 17  1  0  0  0  0
 24 21  2  0  0  0  0
 25 19  1  0  0  0  0
 25 22  1  0  0  0  0
 26 19  1  0  0  0  0
 26 23  1  0  0  0  0
 27  6  1  0  0  0  0
 27  7  1  0  0  0  0
 27 18  1  0  0  0  0
 27 24  1  0  0  0  0
 28 25  2  0  0  0  0
 29 26  1  0  0  0  0
M  END


  Mrv2104 05262316112D          

 29 29  0  0  0  0            999 V2000
    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4362    6.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9059    7.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17 10  2  0  0  0  0
 18 11  1  0  0  0  0
 20  2  1  0  0  0  0
 20 12  1  0  0  0  0
 20 13  1  0  0  0  0
 21  3  1  0  0  0  0
 21 16  1  0  0  0  0
 22  4  1  0  0  0  0
 22 14  1  0  0  0  0
 23  5  1  0  0  0  0
 23 15  1  0  0  0  0
 24 17  1  0  0  0  0
 24 21  2  0  0  0  0
 25 19  1  0  0  0  0
 25 22  1  0  0  0  0
 26 19  1  0  0  0  0
 26 23  1  0  0  0  0
 27  6  1  0  0  0  0
 27  7  1  0  0  0  0
 27 18  1  0  0  0  0
 27 24  1  0  0  0  0
 28 25  2  0  0  0  0
 29 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338059

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC(C)CCCC(C)C(=O)CC(O)C(C)C\C=C\C1=C(C)CCCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1/C27H48O2/c1-8-12-20(2)13-9-14-22(4)25(28)19-26(29)23(5)15-10-17-24-21(3)16-11-18-27(24,6)7/h10,17,20,22-23,26,29H,8-9,11-16,18-19H2,1-7H3/b17-10+

> <INCHI_KEY>
JSSNFOHEHRIBDT-LICLKQGHNA-N

> <FORMULA>
C27H48O2

> <MOLECULAR_WEIGHT>
404.679

> <EXACT_MASS>
404.365430786

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
52.22477056184081

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1E)-5-hydroxy-4,8,12-trimethyl-1-(2,6,6-trimethylcyclohex-1-en-1-yl)pentadec-1-en-7-one

> <JCHEM_LOGP>
8.026268155

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.768423854205393

> <JCHEM_PKA_STRONGEST_BASIC>
-2.900088732575595

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
127.59249999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1E)-5-hydroxy-4,8,12-trimethyl-1-(2,6,6-trimethylcyclohex-1-en-1-yl)pentadec-1-en-7-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  16.170   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.337  13.860   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      30.675  17.710   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.672  13.860   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.006  13.860   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      28.814  12.413   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      27.824  14.127   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669  15.400   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.004  15.400   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.674  15.400   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      32.008  13.860   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003  16.170   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.671  16.170   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.338  16.170   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      25.340  16.170   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      32.008  15.400   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      28.007  16.170   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      30.675  13.090   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.339  15.400   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.337  15.400   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      30.675  16.170   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.672  15.400   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      24.006  15.400   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      29.341  15.400   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.005  16.170   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      22.673  16.170   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      29.341  13.860   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      20.005  17.710   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      22.673  17.710   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2   20                                                            
CONECT    3   21                                                            
CONECT    4   22                                                            
CONECT    5   23                                                            
CONECT    6   27                                                            
CONECT    7   27                                                            
CONECT    8    1   12                                                       
CONECT    9   13   14                                                       
CONECT   10   15   17                                                       
CONECT   11   16   18                                                       
CONECT   12    8   20                                                       
CONECT   13    9   20                                                       
CONECT   14    9   22                                                       
CONECT   15   10   23                                                       
CONECT   16   11   21                                                       
CONECT   17   10   24                                                       
CONECT   18   11   27                                                       
CONECT   19   25   26                                                       
CONECT   20    2   12   13                                                  
CONECT   21    3   16   24                                                  
CONECT   22    4   14   25                                                  
CONECT   23    5   15   26                                                  
CONECT   24   17   21   27                                                  
CONECT   25   19   22   28                                                  
CONECT   26   19   23   29                                                  
CONECT   27    6    7   18   24                                             
CONECT   28   25                                                            
CONECT   29   26                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₄₈O₂

Average Mass

404.6790 Da

Monoisotopic Mass

404.36543 Da

IUPAC Name

(1E)-5-hydroxy-4,8,12-trimethyl-1-(2,6,6-trimethylcyclohex-1-en-1-yl)pentadec-1-en-7-one

Traditional Name

(1E)-5-hydroxy-4,8,12-trimethyl-1-(2,6,6-trimethylcyclohex-1-en-1-yl)pentadec-1-en-7-one

CAS Registry Number

Not Available

SMILES

CCCC(C)CCCC(C)C(=O)CC(O)C(C)C\C=C\C1=C(C)CCCC1(C)C

InChI Identifier

InChI=1/C27H48O2/c1-8-12-20(2)13-9-14-22(4)25(28)19-26(29)23(5)15-10-17-24-21(3)16-11-18-27(24,6)7/h10,17,20,22-23,26,29H,8-9,11-16,18-19H2,1-7H3/b17-10+

InChI Key

JSSNFOHEHRIBDT-LICLKQGHNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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	8.03	ChemAxon
pKa (Strongest Acidic)	14.77	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	127.59 m³·mol⁻¹	ChemAxon
Polarizability	52.22 Å³	ChemAxon
Number of Rings	1	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

Not Available

References

General References

Not Available

Showing NP-Card for Lepidiumterpenoid (NP0338059)

MOL for NP0338059 (Lepidiumterpenoid)

3D MOL for NP0338059 (Lepidiumterpenoid)

3D SDF for NP0338059 (Lepidiumterpenoid)

3D-SDF for NP0338059 (Lepidiumterpenoid)

PDB for NP0338059 (Lepidiumterpenoid)

3D PDB for NP0338059 (Lepidiumterpenoid)

SMILES for NP0338059 (Lepidiumterpenoid)

INCHI for NP0338059 (Lepidiumterpenoid)

Structure for NP0338059 (Lepidiumterpenoid)

3D Structure for NP0338059 (Lepidiumterpenoid)