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Showing NP-Card for 7-O-Acetylaustroinulin (NP0335553)

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Record Information
Version2.0
Created at2024-09-11 02:08:17 UTC
Updated at2024-09-11 02:08:17 UTC
NP-MRD IDNP0335553
Secondary Accession NumbersNone
Natural Product Identification
Common Name7-O-Acetylaustroinulin
Description7-O-Acetylaustroinulin 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 7-O-Acetylaustroinulin.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335553 (7-O-Acetylaustroinulin)


  Mrv2104 05262304402D          

 26 27  0  0  0  0            999 V2000
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -2.2820    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
    4.3848   -0.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    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   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8545    0.3627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  2  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 13  9  1  0  0  0  0
 14  2  1  0  0  0  0
 14  8  1  0  0  0  0
 14 10  2  0  0  0  0
 15  3  1  0  0  0  0
 16 11  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20  4  1  0  0  0  0
 20  5  1  0  0  0  0
 20 12  1  0  0  0  0
 20 18  1  0  0  0  0
 21  6  1  0  0  0  0
 21 13  1  0  0  0  0
 21 16  1  0  0  0  0
 21 18  1  0  0  0  0
 22  7  1  0  0  0  0
 22 16  1  0  0  0  0
 22 19  1  0  0  0  0
 23 15  2  0  0  0  0
 24 17  1  0  0  0  0
 25 22  1  0  0  0  0
 26 15  1  0  0  0  0
 26 19  1  0  0  0  0
M  END
Download

3D MOL for NP0335553 (7-O-Acetylaustroinulin)

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3D SDF for NP0335553 (7-O-Acetylaustroinulin)

  Mrv2104 05262304402D          

 26 27  0  0  0  0            999 V2000
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -2.2820    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
    4.3848   -0.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    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   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8545    0.3627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  2  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 13  9  1  0  0  0  0
 14  2  1  0  0  0  0
 14  8  1  0  0  0  0
 14 10  2  0  0  0  0
 15  3  1  0  0  0  0
 16 11  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20  4  1  0  0  0  0
 20  5  1  0  0  0  0
 20 12  1  0  0  0  0
 20 18  1  0  0  0  0
 21  6  1  0  0  0  0
 21 13  1  0  0  0  0
 21 16  1  0  0  0  0
 21 18  1  0  0  0  0
 22  7  1  0  0  0  0
 22 16  1  0  0  0  0
 22 19  1  0  0  0  0
 23 15  2  0  0  0  0
 24 17  1  0  0  0  0
 25 22  1  0  0  0  0
 26 15  1  0  0  0  0
 26 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335553

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1C(O)C2C(C)(C)CCCC2(C)C(C\C=C(\C)C=C)C1(C)O

> <INCHI_IDENTIFIER>
InChI=1/C22H36O4/c1-8-14(2)10-11-16-21(6)13-9-12-20(4,5)18(21)17(24)19(22(16,7)25)26-15(3)23/h8,10,16-19,24-25H,1,9,11-13H2,2-7H3/b14-10-

> <INCHI_KEY>
IEAUFJOLHRNYMW-UVTDQMKNNA-N

> <FORMULA>
C22H36O4

> <MOLECULAR_WEIGHT>
364.526

> <EXACT_MASS>
364.261359639

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
41.599612697385595

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-dihydroxy-3,4a,8,8-tetramethyl-4-[(2Z)-3-methylpenta-2,4-dien-1-yl]-decahydronaphthalen-2-yl acetate

> <JCHEM_LOGP>
3.5378041290000004

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.156944134837357

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.448316520635428

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3213751963403175

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
104.02529999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1,3-dihydroxy-3,4a,8,8-tetramethyl-4-[(2Z)-3-methylpenta-2,4-dien-1-yl]-hexahydro-1H-naphthalen-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0335553 (7-O-Acetylaustroinulin)
Download
PDB for NP0335553 (7-O-Acetylaustroinulin)
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       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.677  -4.260   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.657  -4.260   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.185  -1.037   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       7.195   0.677   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2   14                                                            
CONECT    3   15                                                            
CONECT    4   20                                                            
CONECT    5   20                                                            
CONECT    6   21                                                            
CONECT    7   22                                                            
CONECT    8    1   14                                                       
CONECT    9   12   13                                                       
CONECT   10   11   14                                                       
CONECT   11   10   16                                                       
CONECT   12    9   20                                                       
CONECT   13    9   21                                                       
CONECT   14    2    8   10                                                  
CONECT   15    3   23   26                                                  
CONECT   16   11   21   22                                                  
CONECT   17   18   19   24                                                  
CONECT   18   17   20   21                                                  
CONECT   19   17   22   26                                                  
CONECT   20    4    5   12   18                                             
CONECT   21    6   13   16   18                                             
CONECT   22    7   16   19   25                                             
CONECT   23   15                                                            
CONECT   24   17                                                            
CONECT   25   22                                                            
CONECT   26   15   19                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

Download
3D PDB for NP0335553 (7-O-Acetylaustroinulin)
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SMILES for NP0335553 (7-O-Acetylaustroinulin)
CC(=O)OC1C(O)C2C(C)(C)CCCC2(C)C(C\C=C(\C)C=C)C1(C)O
Download
INCHI for NP0335553 (7-O-Acetylaustroinulin)
InChI=1/C22H36O4/c1-8-14(2)10-11-16-21(6)13-9-12-20(4,5)18(21)17(24)19(22(16,7)25)26-15(3)23/h8,10,16-19,24-25H,1,9,11-13H2,2-7H3/b14-10-
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View in JSmol
SynonymsNot Available
Chemical FormulaC22H36O4
Average Mass364.5260 Da
Monoisotopic Mass364.26136 Da
IUPAC Name1,3-dihydroxy-3,4a,8,8-tetramethyl-4-[(2Z)-3-methylpenta-2,4-dien-1-yl]-decahydronaphthalen-2-yl acetate
Traditional Name1,3-dihydroxy-3,4a,8,8-tetramethyl-4-[(2Z)-3-methylpenta-2,4-dien-1-yl]-hexahydro-1H-naphthalen-2-yl acetate
CAS Registry NumberNot Available
SMILES
CC(=O)OC1C(O)C2C(C)(C)CCCC2(C)C(C\C=C(\C)C=C)C1(C)O
InChI Identifier
InChI=1/C22H36O4/c1-8-14(2)10-11-16-21(6)13-9-12-20(4,5)18(21)17(24)19(22(16,7)25)26-15(3)23/h8,10,16-19,24-25H,1,9,11-13H2,2-7H3/b14-10-
InChI KeyIEAUFJOLHRNYMW-UVTDQMKNNA-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
  • Labdane diterpenoid
    • 

  • Diterpenoid
    • 

  • Cyclitol or derivatives
    • 

  • Cyclic alcohol
    • 

  • Tertiary alcohol
    • 

  • Carboxylic acid ester
    • 

  • Secondary alcohol
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Alcohol
    • 

  • Carbonyl group
    • 

  • Organic oxygen compound
    • 

  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic 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
logP3.54ChemAxon
pKa (Strongest Acidic)13.45ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity104.03 m³·mol⁻¹ChemAxon
Polarizability41.6 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