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Showing NP-Card for Lepidiumterpenoid (NP0338059)

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Record Information
Version2.0
Created at2024-09-11 13:39:32 UTC
Updated at2024-09-11 13:39:32 UTC
NP-MRD IDNP0338059
Secondary Accession NumbersNone
Natural Product Identification
Common NameLepidiumterpenoid
DescriptionLepidiumterpenoid belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review very few articles have been published on Lepidiumterpenoid.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338059 (Lepidiumterpenoid)


  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
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3D MOL for NP0338059 (Lepidiumterpenoid)

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3D SDF for NP0338059 (Lepidiumterpenoid)

  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

$$$$

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3D-SDF for NP0338059 (Lepidiumterpenoid)
Download
PDB for NP0338059 (Lepidiumterpenoid)
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

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3D PDB for NP0338059 (Lepidiumterpenoid)
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SMILES for NP0338059 (Lepidiumterpenoid)
CCCC(C)CCCC(C)C(=O)CC(O)C(C)C\C=C\C1=C(C)CCCC1(C)C
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INCHI for NP0338059 (Lepidiumterpenoid)
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+
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View in JSmol
SynonymsNot Available
Chemical FormulaC27H48O2
Average Mass404.6790 Da
Monoisotopic Mass404.36543 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 NumberNot 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 KeyJSSNFOHEHRIBDT-LICLKQGHNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassDiterpenoids  
Direct ParentDiterpenoids  
Alternative Parents
Substituents
  • Diterpenoid
    • 

  • Fatty alcohol
    • 

  • Fatty acyl
    • 

  • Beta-hydroxy ketone
    • 

  • Secondary alcohol
    • 

  • Ketone
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP8.03ChemAxon
pKa (Strongest Acidic)14.77ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity127.59 m³·mol⁻¹ChemAxon
Polarizability52.22 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available