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Showing NP-Card for Cycloartan-29-ol (NP0337841)

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Record Information
Version2.0
Created at2024-09-11 12:41:43 UTC
Updated at2024-09-11 12:41:43 UTC
NP-MRD IDNP0337841
Secondary Accession NumbersNone
Natural Product Identification
Common NameCycloartan-29-ol
DescriptionCycloartan-29-ol belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on Cycloartan-29-ol.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337841 (Cycloartan-29-ol)


  Mrv2104 05262315132D          

 31 35  0  0  0  0            999 V2000
    8.0438    3.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9157    4.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2685    3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0037    0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7705    0.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9030    3.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5318    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7202    3.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3966    2.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0636    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8758    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3024    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8121    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7167    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0924    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9938    0.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2266    3.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794    2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0730    2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5318    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1561    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2485    2.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9682    1.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8121    1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242    1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9918   -0.3651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 12 11  1  0  0  0  0
 14  8  1  0  0  0  0
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 16 13  1  0  0  0  0
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 21  9  1  0  0  0  0
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 27  5  1  0  0  0  0
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 28 27  1  0  0  0  0
 29 15  1  0  0  0  0
 29 19  1  0  0  0  0
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 30 19  1  0  0  0  0
 30 25  1  0  0  0  0
 30 29  1  0  0  0  0
 31 20  1  0  0  0  0
M  END
Download

3D MOL for NP0337841 (Cycloartan-29-ol)

Download
3D SDF for NP0337841 (Cycloartan-29-ol)

  Mrv2104 05262315132D          

 31 35  0  0  0  0            999 V2000
    8.0438    3.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9157    4.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2685    3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0037    0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7705    0.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9030    3.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5318    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7202    3.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3966    2.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0636    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8758    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3024    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8121    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7167    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0924    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9938    0.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2266    3.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794    2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0730    2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5318    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1561    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2485    2.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9682    1.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8121    1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242    1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9918   -0.3651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 12 11  1  0  0  0  0
 14  8  1  0  0  0  0
 15  8  1  0  0  0  0
 16 13  1  0  0  0  0
 18 17  1  0  0  0  0
 21  1  1  0  0  0  0
 21  2  1  0  0  0  0
 21  9  1  0  0  0  0
 22  3  1  0  0  0  0
 22 10  1  0  0  0  0
 23 13  1  0  0  0  0
 23 22  1  0  0  0  0
 24 11  1  0  0  0  0
 25 12  1  0  0  0  0
 26  4  1  0  0  0  0
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 26 24  1  0  0  0  0
 27  5  1  0  0  0  0
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 27 23  1  0  0  0  0
 28  6  1  0  0  0  0
 28 16  1  0  0  0  0
 28 25  1  0  0  0  0
 28 27  1  0  0  0  0
 29 15  1  0  0  0  0
 29 19  1  0  0  0  0
 29 24  1  0  0  0  0
 30 18  1  0  0  0  0
 30 19  1  0  0  0  0
 30 25  1  0  0  0  0
 30 29  1  0  0  0  0
 31 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337841

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCCC(C)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCCC4(C)CO

> <INCHI_IDENTIFIER>
InChI=1/C30H52O/c1-21(2)9-7-10-22(3)23-13-16-28(6)25-12-11-24-26(4,20-31)14-8-15-29(24)19-30(25,29)18-17-27(23,28)5/h21-25,31H,7-20H2,1-6H3

> <INCHI_KEY>
KBRQGRJBDVDSBP-UHFFFAOYNA-N

> <FORMULA>
C30H52O

> <MOLECULAR_WEIGHT>
428.745

> <EXACT_MASS>
428.401816294

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
55.809637061861515

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[7,12,16-trimethyl-15-(6-methylheptan-2-yl)pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-7-yl]methanol

> <JCHEM_LOGP>
7.903281771

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.592337677126274

> <JCHEM_PKA_STRONGEST_BASIC>
-1.227511500024967

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
131.44239999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[7,12,16-trimethyl-15-(6-methylheptan-2-yl)pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-7-yl]methanol

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0337841 (Cycloartan-29-ol)
Download
PDB for NP0337841 (Cycloartan-29-ol)
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      15.015   7.130   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.909   8.767   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.968   6.757   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.007   0.186   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.735   5.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.172   1.221   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.019   6.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.993   4.257   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.544   6.125   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.074   5.119   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.985   0.725   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.501   0.996   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.031   2.635   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.516   2.809   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.523   4.528   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.756   1.771   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.071   5.342   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.555   5.071   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.039   4.799   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.855   0.858   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.490   7.340   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.548   5.330   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.603   4.114   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.993   1.903   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.025   2.445   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.523   1.632   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.064   4.164   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.541   2.716   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.516   3.351   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.032   3.622   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.851  -0.682   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2   21                                                            
CONECT    3   22                                                            
CONECT    4   26                                                            
CONECT    5   27                                                            
CONECT    6   28                                                            
CONECT    7    9   10                                                       
CONECT    8   14   15                                                       
CONECT    9    7   21                                                       
CONECT   10    7   22                                                       
CONECT   11   12   24                                                       
CONECT   12   11   25                                                       
CONECT   13   16   23                                                       
CONECT   14    8   26                                                       
CONECT   15    8   29                                                       
CONECT   16   13   28                                                       
CONECT   17   18   27                                                       
CONECT   18   17   30                                                       
CONECT   19   29   30                                                       
CONECT   20   26   31                                                       
CONECT   21    1    2    9                                                  
CONECT   22    3   10   23                                                  
CONECT   23   13   22   27                                                  
CONECT   24   11   26   29                                                  
CONECT   25   12   28   30                                                  
CONECT   26    4   14   20   24                                             
CONECT   27    5   17   23   28                                             
CONECT   28    6   16   25   27                                             
CONECT   29   15   19   24   30                                             
CONECT   30   18   19   25   29                                             
CONECT   31   20                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   70    0
END

Download
3D PDB for NP0337841 (Cycloartan-29-ol)
Download
SMILES for NP0337841 (Cycloartan-29-ol)
CC(C)CCCC(C)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCCC4(C)CO
Download
INCHI for NP0337841 (Cycloartan-29-ol)
InChI=1/C30H52O/c1-21(2)9-7-10-22(3)23-13-16-28(6)25-12-11-24-26(4,20-31)14-8-15-29(24)19-30(25,29)18-17-27(23,28)5/h21-25,31H,7-20H2,1-6H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC30H52O
Average Mass428.7450 Da
Monoisotopic Mass428.40182 Da
IUPAC Name[7,12,16-trimethyl-15-(6-methylheptan-2-yl)pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-7-yl]methanol
Traditional Name[7,12,16-trimethyl-15-(6-methylheptan-2-yl)pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-7-yl]methanol
CAS Registry NumberNot Available
SMILES
CC(C)CCCC(C)C1CCC2(C)C3CCC4C5(CC35CCC12C)CCCC4(C)CO
InChI Identifier
InChI=1/C30H52O/c1-21(2)9-7-10-22(3)23-13-16-28(6)25-12-11-24-26(4,20-31)14-8-15-29(24)19-30(25,29)18-17-27(23,28)5/h21-25,31H,7-20H2,1-6H3
InChI KeyKBRQGRJBDVDSBP-UHFFFAOYNA-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 triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassTriterpenoids  
Direct ParentTriterpenoids  
Alternative Parents
Substituents
  • Triterpenoid
    • 

  • Cycloartane-skeleton
    • 

  • 9b,19-cyclo-lanostane-skeleton
    • 

  • Cholane-skeleton
    • 

  • Steroid
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • 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
logP7.9ChemAxon
pKa (Strongest Acidic)18.59ChemAxon
pKa (Strongest Basic)-1.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity131.44 m³·mol⁻¹ChemAxon
Polarizability55.81 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
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