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Showing NP-Card for Yucalexin B'11 (NP0335337)

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Record Information
Version2.0
Created at2024-09-11 01:08:40 UTC
Updated at2024-09-11 01:08:40 UTC
NP-MRD IDNP0335337
Secondary Accession NumbersNone
Natural Product Identification
Common NameYucalexin B'11
DescriptionYucalexin B'11 belongs to the class of organic compounds known as cyclic alcohols and derivatives. These are organic compounds containing an aliphatic ring substituted with at least one hydroxyl group. Based on a literature review very few articles have been published on Yucalexin B'11.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335337 (Yucalexin B'11)


  Mrv2104 05262303402D          

 22 25  0  0  0  0            999 V2000
    4.8311    2.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7028    1.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6621   -0.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5894   -0.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5380    2.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7162    1.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9274    0.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5352    1.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7606   -0.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8820    0.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0664    1.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9640    0.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9256   -0.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1204    0.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4376    0.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8909    1.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    0.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7863    0.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3626    1.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6808   -1.3567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8963    0.2859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4110   -0.7216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  7  2  0  0  0  0
 11  5  1  0  0  0  0
 12  9  1  0  0  0  0
 13  9  1  0  0  0  0
 15 14  1  0  0  0  0
 16  1  1  0  0  0  0
 16  2  1  0  0  0  0
 16 11  1  0  0  0  0
 16 14  1  0  0  0  0
 17  3  1  0  0  0  0
 17  7  1  0  0  0  0
 17 10  1  0  0  0  0
 17 13  1  0  0  0  0
 18  4  1  0  0  0  0
 18 11  1  0  0  0  0
 18 12  1  0  0  0  0
 18 15  1  0  0  0  0
 19  6  1  0  0  0  0
 19  8  1  0  0  0  0
 19 10  1  0  0  0  0
 19 12  1  0  0  0  0
 20 13  2  0  0  0  0
 21 14  2  0  0  0  0
 22 15  1  0  0  0  0
M  END
Download

3D MOL for NP0335337 (Yucalexin B'11)

Download
3D SDF for NP0335337 (Yucalexin B'11)

  Mrv2104 05262303402D          

 22 25  0  0  0  0            999 V2000
    4.8311    2.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7028    1.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6621   -0.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5894   -0.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5380    2.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7162    1.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9274    0.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5352    1.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7606   -0.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8820    0.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0664    1.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9640    0.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9256   -0.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1204    0.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4376    0.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8909    1.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    0.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7863    0.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3626    1.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6808   -1.3567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8963    0.2859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4110   -0.7216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  7  2  0  0  0  0
 11  5  1  0  0  0  0
 12  9  1  0  0  0  0
 13  9  1  0  0  0  0
 15 14  1  0  0  0  0
 16  1  1  0  0  0  0
 16  2  1  0  0  0  0
 16 11  1  0  0  0  0
 16 14  1  0  0  0  0
 17  3  1  0  0  0  0
 17  7  1  0  0  0  0
 17 10  1  0  0  0  0
 17 13  1  0  0  0  0
 18  4  1  0  0  0  0
 18 11  1  0  0  0  0
 18 12  1  0  0  0  0
 18 15  1  0  0  0  0
 19  6  1  0  0  0  0
 19  8  1  0  0  0  0
 19 10  1  0  0  0  0
 19 12  1  0  0  0  0
 20 13  2  0  0  0  0
 21 14  2  0  0  0  0
 22 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335337

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)C2CCC34CC(C)(C=C3)C(=O)CC4C2(C)C(O)C1=O

> <INCHI_IDENTIFIER>
InChI=1/C19H26O3/c1-16(2)11-5-6-19-8-7-17(3,10-19)13(20)9-12(19)18(11,4)15(22)14(16)21/h7-8,11-12,15,22H,5-6,9-10H2,1-4H3

> <INCHI_KEY>
BSGGRZQAABTTBE-UHFFFAOYNA-N

> <FORMULA>
C19H26O3

> <MOLECULAR_WEIGHT>
302.414

> <EXACT_MASS>
302.188194697

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
33.68822944731172

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-hydroxy-5,5,8,12-tetramethyltetracyclo[10.2.1.0^{1,9}.0^{4,8}]pentadec-13-ene-6,11-dione

> <JCHEM_LOGP>
3.120596495

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.939477357573885

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7000725942884753

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
85.03559999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-5,5,8,12-tetramethyltetracyclo[10.2.1.0^{1,9}.0^{4,8}]pentadec-13-ene-6,11-dione

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0335337 (Yucalexin B'11)
Download
PDB for NP0335337 (Yucalexin B'11)
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       9.018   4.071   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.645   2.807   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.236  -0.773   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.700  -0.359   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.604   3.778   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.070   3.512   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.731   1.548   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.866   2.720   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.153  -0.718   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.513   1.052   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.591   2.585   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.533   0.860   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.594  -1.062   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.558   1.056   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.284   0.192   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.130   2.535   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.489   0.122   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.068   1.137   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.410   2.064   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.138  -2.532   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      11.006   0.534   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       8.234  -1.347   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2   16                                                            
CONECT    3   17                                                            
CONECT    4   18                                                            
CONECT    5    6   11                                                       
CONECT    6    5   19                                                       
CONECT    7    8   17                                                       
CONECT    8    7   19                                                       
CONECT    9   12   13                                                       
CONECT   10   17   19                                                       
CONECT   11    5   16   18                                                  
CONECT   12    9   18   19                                                  
CONECT   13    9   17   20                                                  
CONECT   14   15   16   21                                                  
CONECT   15   14   18   22                                                  
CONECT   16    1    2   11   14                                             
CONECT   17    3    7   10   13                                             
CONECT   18    4   11   12   15                                             
CONECT   19    6    8   10   12                                             
CONECT   20   13                                                            
CONECT   21   14                                                            
CONECT   22   15                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   50    0
END

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3D PDB for NP0335337 (Yucalexin B'11)
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SMILES for NP0335337 (Yucalexin B'11)
CC1(C)C2CCC34CC(C)(C=C3)C(=O)CC4C2(C)C(O)C1=O
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INCHI for NP0335337 (Yucalexin B'11)
InChI=1/C19H26O3/c1-16(2)11-5-6-19-8-7-17(3,10-19)13(20)9-12(19)18(11,4)15(22)14(16)21/h7-8,11-12,15,22H,5-6,9-10H2,1-4H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC19H26O3
Average Mass302.4140 Da
Monoisotopic Mass302.18819 Da
IUPAC Name7-hydroxy-5,5,8,12-tetramethyltetracyclo[10.2.1.0^{1,9}.0^{4,8}]pentadec-13-ene-6,11-dione
Traditional Name7-hydroxy-5,5,8,12-tetramethyltetracyclo[10.2.1.0^{1,9}.0^{4,8}]pentadec-13-ene-6,11-dione
CAS Registry NumberNot Available
SMILES
CC1(C)C2CCC34CC(C)(C=C3)C(=O)CC4C2(C)C(O)C1=O
InChI Identifier
InChI=1/C19H26O3/c1-16(2)11-5-6-19-8-7-17(3,10-19)13(20)9-12(19)18(11,4)15(22)14(16)21/h7-8,11-12,15,22H,5-6,9-10H2,1-4H3
InChI KeyBSGGRZQAABTTBE-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 cyclic alcohols and derivatives. These are organic compounds containing an aliphatic ring substituted with at least one hydroxyl group.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassAlcohols and polyols  
Direct ParentCyclic alcohols and derivatives  
Alternative Parents
Substituents
  • Cyclic alcohol
    • 

  • Cyclic ketone
    • 

  • Secondary alcohol
    • 

  • Ketone
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Carbonyl group
    • 

  • 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
logP3.12ChemAxon
pKa (Strongest Acidic)12.94ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity85.04 m³·mol⁻¹ChemAxon
Polarizability33.69 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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available