NP-MRD: Showing NP-Card for pseuboyene D (NP0332949)

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Record Information

Version

2.0

Created at

2024-05-02 08:53:04 UTC

Updated at

2024-11-01 01:37:25 UTC

NP-MRD ID

NP0332949

Natural Product DOI

https://doi.org/10.57994/2231

Secondary Accession Numbers

None

Natural Product Identification

Common Name

pseuboyene D

Description

Based on a literature review very few articles have been published on pseuboyene D.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01142311292D          

 21 22  0  0  0  0            999 V2000
    0.5256    3.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3823    2.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4301    2.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1948    2.4712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2391    1.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5362    1.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6794    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4547    0.4251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5979   -0.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9659   -0.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3732   -0.6695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0474    0.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6794   -0.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3651    0.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1901    0.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6026    0.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1901   -0.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3651   -0.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0474   -1.2519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5437    0.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6026    1.6060    0.0000 C   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
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  7 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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0332949

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC(\C=C\C(C)(C)O)C1(C)C2CC1(O)CCC2=C

> <INCHI_IDENTIFIER>
InChI=1/C17H26O4/c1-11-6-9-17(20)10-13(11)16(17,5)14(21-12(2)18)7-8-15(3,4)19/h7-8,13-14,19-20H,1,6,9-10H2,2-5H3/b8-7+

> <INCHI_KEY>
HOZCXPOYADCYQL-BQYQJAHWNA-N

> <FORMULA>
C17H26O4

> <MOLECULAR_WEIGHT>
294.391

> <EXACT_MASS>
294.183109317

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
32.56068939274684

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-4-hydroxy-1-{1-hydroxy-6-methyl-4-methylidenebicyclo[3.1.1]heptan-6-yl}-4-methylpent-2-en-1-yl acetate

> <JCHEM_LOGP>
1.4546820296666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.102701935303207

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.251912620274032

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7892661615497545

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
81.44219999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-4-hydroxy-1-{1-hydroxy-6-methyl-4-methylidenebicyclo[3.1.1]heptan-6-yl}-4-methylpent-2-en-1-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 14-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-JAN-23         0                                  
HETATM    1  C   UNK     0       0.981   6.397   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.714   4.880   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.803   5.148   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.230   4.613   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.446   3.364   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.001   2.837   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.268   1.320   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.715   0.794   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.983  -0.723   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.803  -1.713   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.430  -1.250   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.089   0.330   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.268  -0.659   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.681   1.664   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.221   1.664   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.991   0.330   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.221  -1.003   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.681  -1.003   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.089  -2.337   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.015   0.330   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.991   2.998   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    7   13   14   18                                             
CONECT   13   12                                                            
CONECT   14   12   15   20                                                  
CONECT   15   14   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   12   19   20                                             
CONECT   19   18                                                            
CONECT   20   18   14                                                       
CONECT   21   15                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₇H₂₆O₄

Average Mass

294.3910 Da

Monoisotopic Mass

294.18311 Da

IUPAC Name

(2E)-4-hydroxy-1-{1-hydroxy-6-methyl-4-methylidenebicyclo[3.1.1]heptan-6-yl}-4-methylpent-2-en-1-yl acetate

Traditional Name

(2E)-4-hydroxy-1-{1-hydroxy-6-methyl-4-methylidenebicyclo[3.1.1]heptan-6-yl}-4-methylpent-2-en-1-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC(\C=C\C(C)(C)O)C1(C)C2CC1(O)CCC2=C

InChI Identifier

InChI=1/C17H26O4/c1-11-6-9-17(20)10-13(11)16(17,5)14(21-12(2)18)7-8-15(3,4)19/h7-8,13-14,19-20H,1,6,9-10H2,2-5H3/b8-7+

InChI Key

HOZCXPOYADCYQL-BQYQJAHWNA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	m8545303@163.com	Institute of Oceanology, Chinese Academy of Sciences	Linghong Meng	2024-05-02	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental)	m8545303@163.com	Institute of Oceanology, Chinese Academy of Sciences	Linghong Meng	2024-05-02	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental)	m8545303@163.com	Institute of Oceanology, Chinese Academy of Sciences	Linghong Meng	2024-05-02	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CDCl3, experimental)	m8545303@163.com	Institute of Oceanology, Chinese Academy of Sciences	Linghong Meng	2024-05-02	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental)	m8545303@163.com	Institute of Oceanology, Chinese Academy of Sciences	Linghong Meng	2024-05-02	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	m8545303@163.com	Institute of Oceanology, Chinese Academy of Sciences	Linghong Meng	2024-05-02	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C2D6OS, experimental)	m8545303@163.com	Institute of Oceanology, Chinese Academy of Sciences	Linghong Meng	2024-05-02	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	m8545303@163.com	Institute of Oceanology, Chinese Academy of Sciences	Linghong Meng	2024-05-02	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
boydii		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	1.45	ChemAxon
pKa (Strongest Acidic)	14.25	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	81.44 m³·mol⁻¹	ChemAxon
Polarizability	32.56 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for pseuboyene D (NP0332949)

MOL for NP0332949 (pseuboyene D)

3D MOL for NP0332949 (pseuboyene D)

3D SDF for NP0332949 (pseuboyene D)

3D-SDF for NP0332949 (pseuboyene D)

PDB for NP0332949 (pseuboyene D)

3D PDB for NP0332949 (pseuboyene D)

SMILES for NP0332949 (pseuboyene D)

INCHI for NP0332949 (pseuboyene D)

Structure for NP0332949 (pseuboyene D)

3D Structure for NP0332949 (pseuboyene D)