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Showing NP-Card for Apo-12'-violaxanthal (NP0336400)

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Record Information
Version2.0
Created at2024-09-11 06:05:52 UTC
Updated at2024-09-11 06:05:53 UTC
NP-MRD IDNP0336400
Secondary Accession NumbersNone
Natural Product Identification
Common NameApo-12'-violaxanthal
Description Based on a literature review very few articles have been published on Apo-12'-violaxanthal.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336400 (Apo-12'-violaxanthal)


  Mrv2104 05262308382D          

 28 29  0  0  0  0            999 V2000
   -1.0461    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1139   -0.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1729    1.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5211    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
 15 14  2  0  0  0  0
 19  1  1  0  0  0  0
 19 10  2  0  0  0  0
 19 12  1  0  0  0  0
 20  2  1  0  0  0  0
 20 13  2  0  0  0  0
 20 14  1  0  0  0  0
 21  3  1  0  0  0  0
 21 11  2  0  0  0  0
 21 18  1  0  0  0  0
 22 16  1  0  0  0  0
 22 17  1  0  0  0  0
 23  4  1  0  0  0  0
 23  5  1  0  0  0  0
 23 16  1  0  0  0  0
 24  6  1  0  0  0  0
 24 17  1  0  0  0  0
 25 15  1  0  0  0  0
 25 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 18  2  0  0  0  0
 27 22  1  0  0  0  0
 28 24  1  0  0  0  0
 28 25  1  0  0  0  0
M  END
Download

3D MOL for NP0336400 (Apo-12'-violaxanthal)

Download
3D SDF for NP0336400 (Apo-12'-violaxanthal)

  Mrv2104 05262308382D          

 28 29  0  0  0  0            999 V2000
   -1.0461    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1139   -0.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1729    1.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5211    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
 15 14  2  0  0  0  0
 19  1  1  0  0  0  0
 19 10  2  0  0  0  0
 19 12  1  0  0  0  0
 20  2  1  0  0  0  0
 20 13  2  0  0  0  0
 20 14  1  0  0  0  0
 21  3  1  0  0  0  0
 21 11  2  0  0  0  0
 21 18  1  0  0  0  0
 22 16  1  0  0  0  0
 22 17  1  0  0  0  0
 23  4  1  0  0  0  0
 23  5  1  0  0  0  0
 23 16  1  0  0  0  0
 24  6  1  0  0  0  0
 24 17  1  0  0  0  0
 25 15  1  0  0  0  0
 25 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 18  2  0  0  0  0
 27 22  1  0  0  0  0
 28 24  1  0  0  0  0
 28 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336400

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(C=O)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C12OC1(C)CC(O)CC2(C)C

> <INCHI_IDENTIFIER>
InChI=1/C25H34O3/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-25-23(4,5)16-22(27)17-24(25,6)28-25/h7-15,18,22,27H,16-17H2,1-6H3/b8-7+,12-9+,15-14+,19-10+,20-13-,21-11-

> <INCHI_KEY>
CAXVJDRXJFKYQP-RXCALXPUNA-N

> <FORMULA>
C25H34O3

> <MOLECULAR_WEIGHT>
382.544

> <EXACT_MASS>
382.250794955

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
46.11534070117169

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z,4E,6E,8E,10Z,12E)-13-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal

> <JCHEM_LOGP>
4.372423300000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.139684034106129

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7377022034819802

> <JCHEM_POLAR_SURFACE_AREA>
49.83

> <JCHEM_REFRACTIVITY>
122.2173

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,4E,6E,8E,10Z,12E)-13-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0336400 (Apo-12'-violaxanthal)
Download
PDB for NP0336400 (Apo-12'-violaxanthal)
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      -1.953   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -3.795   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.033   6.875   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.946  -0.520   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.056   2.120   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.897   4.414   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.413   4.207   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.953   4.207   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.413  -1.127   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.357   2.874   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.723   5.541   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.357   0.206   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.357  -2.461   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -1.127   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.897   0.206   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.033   4.207   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.413   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.897  -2.461   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.263   5.541   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -6.573   4.207   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   20                                                            
CONECT    3   21                                                            
CONECT    4   23                                                            
CONECT    5   23                                                            
CONECT    6   24                                                            
CONECT    7    8   10                                                       
CONECT    8    7   11                                                       
CONECT    9   12   13                                                       
CONECT   10    7   19                                                       
CONECT   11    8   21                                                       
CONECT   12    9   19                                                       
CONECT   13    9   20                                                       
CONECT   14   15   20                                                       
CONECT   15   14   25                                                       
CONECT   16   22   23                                                       
CONECT   17   22   24                                                       
CONECT   18   21   26                                                       
CONECT   19    1   10   12                                                  
CONECT   20    2   13   14                                                  
CONECT   21    3   11   18                                                  
CONECT   22   16   17   27                                                  
CONECT   23    4    5   16   25                                             
CONECT   24    6   17   25   28                                             
CONECT   25   15   23   24   28                                             
CONECT   26   18                                                            
CONECT   27   22                                                            
CONECT   28   24   25                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

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3D PDB for NP0336400 (Apo-12'-violaxanthal)
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SMILES for NP0336400 (Apo-12'-violaxanthal)
C\C(C=O)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C12OC1(C)CC(O)CC2(C)C
Download
INCHI for NP0336400 (Apo-12'-violaxanthal)
InChI=1/C25H34O3/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-25-23(4,5)16-22(27)17-24(25,6)28-25/h7-15,18,22,27H,16-17H2,1-6H3/b8-7+,12-9+,15-14+,19-10+,20-13-,21-11-
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View in JSmol
SynonymsNot Available
Chemical FormulaC25H34O3
Average Mass382.5440 Da
Monoisotopic Mass382.25079 Da
IUPAC Name(2Z,4E,6E,8E,10Z,12E)-13-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal
Traditional Name(2Z,4E,6E,8E,10Z,12E)-13-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal
CAS Registry NumberNot Available
SMILES
C\C(C=O)=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C12OC1(C)CC(O)CC2(C)C
InChI Identifier
InChI=1/C25H34O3/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-25-23(4,5)16-22(27)17-24(25,6)28-25/h7-15,18,22,27H,16-17H2,1-6H3/b8-7+,12-9+,15-14+,19-10+,20-13-,21-11-
InChI KeyCAXVJDRXJFKYQP-RXCALXPUNA-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
    • 

  • Oxepane
    • 

  • Alpha,beta-unsaturated aldehyde
    • 

  • Cyclic alcohol
    • 

  • Enal
    • 

  • Secondary alcohol
    • 

  • Dialkyl ether
    • 

  • Oxacycle
    • 

  • Oxirane
    • 

  • Ether
    • 

  • Organoheterocyclic compound
    • 

  • Hydrocarbon derivative
    • 

  • Alcohol
    • 

  • Organic oxide
    • 

  • Aldehyde
    • 

  • Organic oxygen compound
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic 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
logP4.37ChemAxon
pKa (Strongest Acidic)15.14ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area49.83 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity122.22 m³·mol⁻¹ChemAxon
Polarizability46.12 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
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