Np mrd loader

Showing NP-Card for Humulene-8-hydroperoxide (NP0335539)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 02:04:24 UTC
Updated at2024-09-11 02:04:24 UTC
NP-MRD IDNP0335539
Secondary Accession NumbersNone
Natural Product Identification
Common NameHumulene-8-hydroperoxide
DescriptionHumulene-8-hydroperoxide belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review very few articles have been published on Humulene-8-hydroperoxide.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0335539 (Humulene-8-hydroperoxide)


  Mrv2104 05262304362D          

 17 17  0  0  0  0            999 V2000
    3.9111   -0.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2011   -1.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2680    1.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279    2.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7385   -0.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5404   -0.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1696   -1.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8761    0.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7281    0.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0086    0.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7510    1.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1092   -0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3677   -1.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1347   -0.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5424    1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2270   -0.7769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6713   -0.1672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12  1  1  0  0  0  0
 12  6  1  0  0  0  0
 12  8  2  0  0  0  0
 13  2  1  0  0  0  0
 13  7  2  0  0  0  0
 14  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15  3  1  0  0  0  0
 15  4  1  0  0  0  0
 15 10  1  0  0  0  0
 15 11  1  0  0  0  0
 17 14  1  0  0  0  0
 17 16  1  0  0  0  0
M  END
Download

3D MOL for NP0335539 (Humulene-8-hydroperoxide)

Download
3D SDF for NP0335539 (Humulene-8-hydroperoxide)

  Mrv2104 05262304362D          

 17 17  0  0  0  0            999 V2000
    3.9111   -0.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2011   -1.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2680    1.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279    2.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7385   -0.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5404   -0.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1696   -1.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8761    0.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7281    0.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0086    0.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7510    1.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1092   -0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3677   -1.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1347   -0.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5424    1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2270   -0.7769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6713   -0.1672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12  1  1  0  0  0  0
 12  6  1  0  0  0  0
 12  8  2  0  0  0  0
 13  2  1  0  0  0  0
 13  7  2  0  0  0  0
 14  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15  3  1  0  0  0  0
 15  4  1  0  0  0  0
 15 10  1  0  0  0  0
 15 11  1  0  0  0  0
 17 14  1  0  0  0  0
 17 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335539

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C1=C\CC(C)(C)\C=C\C(OO)\C(C)=C/CC1

> <INCHI_IDENTIFIER>
InChI=1/C15H24O2/c1-12-6-5-7-13(2)14(17-16)9-11-15(3,4)10-8-12/h7-9,11,14,16H,5-6,10H2,1-4H3/b11-9+,12-8-,13-7-

> <INCHI_KEY>
MMMUNNUIKCPGAL-RTTFEGKLNA-N

> <FORMULA>
C15H24O2

> <MOLECULAR_WEIGHT>
236.355

> <EXACT_MASS>
236.177630013

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
27.525008874527487

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z,6Z,10E)-2,6,9,9-tetramethylcycloundeca-2,6,10-triene-1-peroxol

> <JCHEM_LOGP>
4.252710875

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.692989254880311

> <JCHEM_PKA_STRONGEST_BASIC>
-4.245286499915368

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
74.26020000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,6Z,10E)-2,6,9,9-tetramethylcycloundeca-2,6,10-triene-1-peroxol

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0335539 (Humulene-8-hydroperoxide)
Download
PDB for NP0335539 (Humulene-8-hydroperoxide)
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       7.301  -0.973   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.375  -3.234   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.234   3.336   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.292   4.027   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.245  -1.365   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.742  -1.727   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.183  -2.480   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.369   0.866   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.359   0.629   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.749   1.333   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.402   2.168   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.804  -0.611   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.686  -2.118   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.251  -0.641   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.879   2.603   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.290  -1.450   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -1.253  -0.312   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   13                                                            
CONECT    3   15                                                            
CONECT    4   15                                                            
CONECT    5    6    7                                                       
CONECT    6    5   12                                                       
CONECT    7    5   13                                                       
CONECT    8   10   12                                                       
CONECT    9   11   14                                                       
CONECT   10    8   15                                                       
CONECT   11    9   15                                                       
CONECT   12    1    6    8                                                  
CONECT   13    2    7   14                                                  
CONECT   14    9   13   17                                                  
CONECT   15    3    4   10   11                                             
CONECT   16   17                                                            
CONECT   17   14   16                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

Download
3D PDB for NP0335539 (Humulene-8-hydroperoxide)
Download
SMILES for NP0335539 (Humulene-8-hydroperoxide)
C\C1=C\CC(C)(C)\C=C\C(OO)\C(C)=C/CC1
Download
INCHI for NP0335539 (Humulene-8-hydroperoxide)
InChI=1/C15H24O2/c1-12-6-5-7-13(2)14(17-16)9-11-15(3,4)10-8-12/h7-9,11,14,16H,5-6,10H2,1-4H3/b11-9+,12-8-,13-7-
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC15H24O2
Average Mass236.3550 Da
Monoisotopic Mass236.17763 Da
IUPAC Name(2Z,6Z,10E)-2,6,9,9-tetramethylcycloundeca-2,6,10-triene-1-peroxol
Traditional Name(2Z,6Z,10E)-2,6,9,9-tetramethylcycloundeca-2,6,10-triene-1-peroxol
CAS Registry NumberNot Available
SMILES
C\C1=C\CC(C)(C)\C=C\C(OO)\C(C)=C/CC1
InChI Identifier
InChI=1/C15H24O2/c1-12-6-5-7-13(2)14(17-16)9-11-15(3,4)10-8-12/h7-9,11,14,16H,5-6,10H2,1-4H3/b11-9+,12-8-,13-7-
InChI KeyMMMUNNUIKCPGAL-RTTFEGKLNA-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 sesquiterpenoids. These are terpenes with three consecutive isoprene units.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassSesquiterpenoids  
Direct ParentSesquiterpenoids  
Alternative Parents
Substituents
  • Humulane sesquiterpenoid
    • 

  • Sesquiterpenoid
    • 

  • Allylic hydroperoxide
    • 

  • Hydroperoxide
    • 

  • Alkyl hydroperoxide
    • 

  • Peroxol
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • 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
logP4.25ChemAxon
pKa (Strongest Acidic)11.69ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.46 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity74.26 m³·mol⁻¹ChemAxon
Polarizability27.53 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
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