NP-MRD: Showing NP-Card for 10-hydroxy-isocampheren-11-ene (NP0331772)

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Record Information

Version

1.0

Created at

2023-08-23 04:01:53 UTC

Updated at

2024-05-09 12:26:18 UTC

NP-MRD ID

NP0331772

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10-hydroxy-isocampheren-11-ene

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 08232304012D          

 18 19  0  0  1  0            999 V2000
   -1.9792    4.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4025    3.4345    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6946    4.2559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0750    3.1979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8426    3.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2613    2.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6584    1.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8692    2.0716    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3314    2.7855    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1810    2.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3963    2.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4647    2.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1250    3.0487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2820    2.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7632    2.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6218    1.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7307    3.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6830    2.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  4  2  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  9  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 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
 14 16  2  0  0  0  0
  9 17  1  6  0  0  0
  8 18  1  0  0  0  0
  2 18  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331772

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(O)C[C@H]2CC[C@@]1(C)[C@@]2(C)CCC(O)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O2/c1-10(2)12(16)6-8-14(3)11-5-7-15(14,4)13(17)9-11/h11-13,16-17H,1,5-9H2,2-4H3/t11-,12?,13-,14+,15-/m1/s1

> <INCHI_KEY>
WZPRDXQRYVCWDT-VAQLIOGMSA-N

> <FORMULA>
C15H26O2

> <MOLECULAR_WEIGHT>
238.371

> <EXACT_MASS>
238.193280077

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
0.0

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,4R,7S)-7-(3-hydroxy-4-methylpent-4-en-1-yl)-1,7-dimethylbicyclo[2.2.1]heptan-2-ol

> <JCHEM_LOGP>
2.476294762666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.582004121687003

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.96291467374065

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7169732430291592

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
69.5599

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4R,7S)-7-(3-hydroxy-4-methylpent-4-en-1-yl)-1,7-dimethylbicyclo[2.2.1]heptan-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-AUG-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-AUG-23         0                                  
HETATM    1  H   UNK     0      -3.694   7.733   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      -4.485   6.411   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -5.030   7.944   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -5.740   5.969   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.173   6.709   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.088   4.469   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.962   3.418   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.489   3.867   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.352   5.200   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.205   5.068   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.740   4.136   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.868   4.288   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.233   5.691   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.393   4.136   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.291   5.387   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.027   2.732   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.231   6.602   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.142   5.367   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   18                                             
CONECT    3    2                                                            
CONECT    4    2    5    6    9                                             
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   18                                                  
CONECT    9    8    4   10   17                                             
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17    9                                                            
CONECT   18    8    2                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₅H₂₆O₂

Average Mass

238.3710 Da

Monoisotopic Mass

238.19328 Da

IUPAC Name

(1S,2R,4R,7S)-7-(3-hydroxy-4-methylpent-4-en-1-yl)-1,7-dimethylbicyclo[2.2.1]heptan-2-ol

Traditional Name

(1S,2R,4R,7S)-7-(3-hydroxy-4-methylpent-4-en-1-yl)-1,7-dimethylbicyclo[2.2.1]heptan-2-ol

CAS Registry Number

Not Available

SMILES

[H][C@@]1(O)C[C@H]2CC[C@@]1(C)[C@@]2(C)CCC(O)C(C)=C

InChI Identifier

InChI=1S/C15H26O2/c1-10(2)12(16)6-8-14(3)11-5-7-15(14,4)13(17)9-11/h11-13,16-17H,1,5-9H2,2-4H3/t11-,12?,13-,14+,15-/m1/s1

InChI Key

WZPRDXQRYVCWDT-VAQLIOGMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, CD3OD, experimental)	guangxzh@sina.com	Not Available	Not Available	2024-05-09	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD3OD, experimental)	guangxzh@sina.com	Not Available	Not Available	2024-05-09	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 400, CD₃OD, simulated)	Not Available	Not Available	Not Available	2024-05-09	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
orellana		Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.48	ChemAxon
pKa (Strongest Acidic)	17.96	ChemAxon
pKa (Strongest Basic)	-0.72	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	69.56 m³·mol⁻¹	ChemAxon
Polarizability	0 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for 10-hydroxy-isocampheren-11-ene (NP0331772)

MOL for NP0331772 (10-hydroxy-isocampheren-11-ene)

3D MOL for NP0331772 (10-hydroxy-isocampheren-11-ene)

3D SDF for NP0331772 (10-hydroxy-isocampheren-11-ene)

3D-SDF for NP0331772 (10-hydroxy-isocampheren-11-ene)

PDB for NP0331772 (10-hydroxy-isocampheren-11-ene)

3D PDB for NP0331772 (10-hydroxy-isocampheren-11-ene)

SMILES for NP0331772 (10-hydroxy-isocampheren-11-ene)

INCHI for NP0331772 (10-hydroxy-isocampheren-11-ene)

Structure for NP0331772 (10-hydroxy-isocampheren-11-ene)

3D Structure for NP0331772 (10-hydroxy-isocampheren-11-ene)