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Showing NP-Card for 7,11-dihydroxy-3-isopropyl-6,9-dimethyltetracyclo[7.5.0.0²,⁶.0¹²,¹⁴]tetradecane-12-carbaldehyde (NP0226338)

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Record Information
Version2.0
Created at2022-09-06 05:20:28 UTC
Updated at2022-09-06 05:20:28 UTC
NP-MRD IDNP0226338
Secondary Accession NumbersNone
Natural Product Identification
Common Name7,11-dihydroxy-3-isopropyl-6,9-dimethyltetracyclo[7.5.0.0²,⁶.0¹²,¹⁴]tetradecane-12-carbaldehyde
Description7,11-Dihydroxy-6,9-dimethyl-3-(propan-2-yl)tetracyclo[7.5.0.0²,⁶.0¹²,¹⁴]Tetradecane-12-carbaldehyde belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. 7,11-Dihydroxy-6,9-dimethyl-3-(propan-2-yl)tetracyclo[7.5.0.0²,⁶.0¹²,¹⁴]Tetradecane-12-carbaldehyde is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0226338 (7,11-dihydroxy-3-isopropyl-6,9-dimethyltetracyclo[7.5.0.0²,⁶.0¹²,¹⁴]tetradecane-12-carbaldehyde)


  Mrv1533004261501572D          

 23 26  0  0  0  0            999 V2000
    3.2593   -2.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6000   -2.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4211   -1.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1197   -1.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2948   -1.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0452   -0.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7160   -0.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0044    0.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8079    0.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439    1.1862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5639    1.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2280    0.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3199    1.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9840    0.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6480    0.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4040    0.7086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5561   -0.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4642   -1.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001   -0.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1361   -0.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3801   -0.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3760   -0.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7063   -1.2895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
  4 21  1  0  0  0  0
  7 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
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3D MOL for NP0226338 (7,11-dihydroxy-3-isopropyl-6,9-dimethyltetracyclo[7.5.0.0²,⁶.0¹²,¹⁴]tetradecane-12-carbaldehyde)

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3D SDF for NP0226338 (7,11-dihydroxy-3-isopropyl-6,9-dimethyltetracyclo[7.5.0.0²,⁶.0¹²,¹⁴]tetradecane-12-carbaldehyde)

  Mrv1533004261501572D          

 23 26  0  0  0  0            999 V2000
    3.2593   -2.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6000   -2.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4211   -1.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1197   -1.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2948   -1.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0452   -0.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7160   -0.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0044    0.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8079    0.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439    1.1862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5639    1.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2280    0.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3199    1.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9840    0.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6480    0.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4040    0.7086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5561   -0.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4642   -1.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8001   -0.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1361   -0.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3801   -0.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3760   -0.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7063   -1.2895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
  4 21  1  0  0  0  0
  7 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0226338

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1CCC2(C)C1C1C3CC3(C=O)C(O)CC1(C)CC2O

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O3/c1-11(2)12-5-6-19(4)14(22)8-18(3)9-15(23)20(10-21)7-13(20)17(18)16(12)19/h10-17,22-23H,5-9H2,1-4H3

> <INCHI_KEY>
QINJSZQKVPOZCC-UHFFFAOYSA-N

> <FORMULA>
C20H32O3

> <MOLECULAR_WEIGHT>
320.473

> <EXACT_MASS>
320.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
36.977861011740615

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7,11-dihydroxy-6,9-dimethyl-3-(propan-2-yl)tetracyclo[7.5.0.0²,⁶.0¹²,¹⁴]tetradecane-12-carbaldehyde

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
2.377688620333334

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.516799044445214

> <JCHEM_PKA_STRONGEST_BASIC>
-0.44625030325642256

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
89.63929999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,11-dihydroxy-3-isopropyl-6,9-dimethyltetracyclo[7.5.0.0²,⁶.0¹²,¹⁴]tetradecane-12-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0226338 (7,11-dihydroxy-3-isopropyl-6,9-dimethyltetracyclo[7.5.0.0²,⁶.0¹²,¹⁴]tetradecane-12-carbaldehyde)
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PDB for NP0226338 (7,11-dihydroxy-3-isopropyl-6,9-dimethyltetracyclo[7.5.0.0²,⁶.0¹²,¹⁴]tetradecane-12-carbaldehyde)
HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0       6.084  -5.260   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.720  -3.857   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.253  -3.707   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.824  -2.605   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.284  -2.594   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.818  -1.127   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.070  -0.230   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.742   0.549   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.241   1.300   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.002   2.214   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.653   1.917   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.892   1.003   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.064   2.534   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.303   1.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.543   0.706   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      11.954   1.323   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      10.371  -0.824   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.200  -2.355   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.960  -1.441   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.721  -0.527   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.310  -1.144   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.902  -0.996   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      12.518  -2.407   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   21                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   21                                             
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14   20                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19   22                                             
CONECT   18   17   19                                                       
CONECT   19   18   17   20                                                  
CONECT   20   19   12   21                                                  
CONECT   21   20    4    7                                                  
CONECT   22   17   23                                                       
CONECT   23   22                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   52    0
END

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3D PDB for NP0226338 (7,11-dihydroxy-3-isopropyl-6,9-dimethyltetracyclo[7.5.0.0²,⁶.0¹²,¹⁴]tetradecane-12-carbaldehyde)
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SMILES for NP0226338 (7,11-dihydroxy-3-isopropyl-6,9-dimethyltetracyclo[7.5.0.0²,⁶.0¹²,¹⁴]tetradecane-12-carbaldehyde)
CC(C)C1CCC2(C)C1C1C3CC3(C=O)C(O)CC1(C)CC2O
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INCHI for NP0226338 (7,11-dihydroxy-3-isopropyl-6,9-dimethyltetracyclo[7.5.0.0²,⁶.0¹²,¹⁴]tetradecane-12-carbaldehyde)
InChI=1S/C20H32O3/c1-11(2)12-5-6-19(4)14(22)8-18(3)9-15(23)20(10-21)7-13(20)17(18)16(12)19/h10-17,22-23H,5-9H2,1-4H3
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SynonymsNot Available
Chemical FormulaC20H32O3
Average Mass320.4730 Da
Monoisotopic Mass320.23514 Da
IUPAC Name7,11-dihydroxy-6,9-dimethyl-3-(propan-2-yl)tetracyclo[7.5.0.0²,⁶.0¹²,¹⁴]tetradecane-12-carbaldehyde
Traditional Name7,11-dihydroxy-3-isopropyl-6,9-dimethyltetracyclo[7.5.0.0²,⁶.0¹²,¹⁴]tetradecane-12-carbaldehyde
CAS Registry NumberNot Available
SMILES
CC(C)C1CCC2(C)C1C1C3CC3(C=O)C(O)CC1(C)CC2O
InChI Identifier
InChI=1S/C20H32O3/c1-11(2)12-5-6-19(4)14(22)8-18(3)9-15(23)20(10-21)7-13(20)17(18)16(12)19/h10-17,22-23H,5-9H2,1-4H3
InChI KeyQINJSZQKVPOZCC-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description 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
  • Verrucosane, neoverrucosane, homoverrucosane, or homoneoverrucosane diterpenoid
    • 

  • Diterpenoid
    • 

  • Cyclic alcohol
    • 

  • Secondary alcohol
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aldehyde
    • 

  • Alcohol
    • 

  • 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
logP2.09ALOGPS
logP2.38ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)14.52ChemAxon
pKa (Strongest Basic)-0.45ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity89.64 m³·mol⁻¹ChemAxon
Polarizability36.98 ųChemAxon
Number of Rings4ChemAxon
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 Compound73837692  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]