NP-MRD: Showing NP-Card for PcTS1diterpene-5 (NP0350597)

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Record Information

Version

2.0

Created at

2025-01-11 12:48:42 UTC

Updated at

2025-01-13 00:02:24 UTC

NP-MRD ID

NP0350597

Natural Product DOI

https://doi.org/10.57994/3575

Secondary Accession Numbers

None

Natural Product Identification

Common Name

PcTS1diterpene-5

Description

Based on a literature review very few articles have been published on PcTS1diterpene-5.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 04102312572D          

 22 22  0  0  1  0            999 V2000
   -0.1913   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3488    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0787    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188    1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.5039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2391    1.3480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690    2.1275    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6990    2.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889    3.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188    3.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589    4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889    5.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690    4.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792    1.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9624    0.2878    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2391   -0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6990    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5893   -0.3671    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
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  1  0  0  0
  5  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
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  7 14  1  6  0  0  0
  2 15  2  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
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
  5 21  1  0  0  0  0
 19 22  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0350597

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(CC\C(C)=C(F)\CCC(=C)\C=C\1)[C@@H](C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H31F/c1-15(2)7-6-8-17(4)19-12-9-16(3)10-14-20(21)18(5)11-13-19/h7,9,12,17,19H,3,6,8,10-11,13-14H2,1-2,4-5H3/b12-9+,20-18-/t17-,19+/m0/s1

> <INCHI_KEY>
BCCNFHNZAFCDCY-ZFUKCCQCSA-N

> <FORMULA>
C20H31F

> <MOLECULAR_WEIGHT>
290.466

> <EXACT_MASS>
290.240979161

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
34.77068872807302

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1Z,5R,6E)-1-fluoro-2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]-8-methylidenecyclodeca-1,6-diene

> <JCHEM_LOGP>
6.202411925333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
94.6339

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1Z,5R,6E)-1-fluoro-2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]-8-methylidenecyclodeca-1,6-diene

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 10-APR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-APR-23         0                                  
HETATM    1  C   UNK     0      -0.357  -0.685   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.651   0.479   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.147   1.934   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.155   3.098   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   2.807   0.000  0.00  0.00           C+0
HETATM    6  H   UNK     0       4.180   2.516   0.000  0.00  0.00           H+0
HETATM    7  C   UNK     0       3.676   3.971   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.171   5.427   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.659   5.718   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.155   7.173   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.163   8.337   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.659   9.792   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.676   8.046   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.188   3.680   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.163   0.188   0.000  0.00  0.00           C+0
HETATM   16  F   UNK     0       3.663   0.537   0.000  0.00  0.00           F+0
HETATM   17  C   UNK     0       2.667  -1.267   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.180  -1.558   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.188  -0.394   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.684   1.061   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.171   1.352   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.700  -0.685   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   15                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7   21                                             
CONECT    6    5                                                            
CONECT    7    5    8   14                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    7                                                            
CONECT   15    2   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20    5                                                       
CONECT   22   19                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₃₁F

Average Mass

290.4660 Da

Monoisotopic Mass

290.24098 Da

IUPAC Name

(1Z,5R,6E)-1-fluoro-2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]-8-methylidenecyclodeca-1,6-diene

Traditional Name

(1Z,5R,6E)-1-fluoro-2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]-8-methylidenecyclodeca-1,6-diene

CAS Registry Number

Not Available

SMILES

[H][C@@]1(CC\C(C)=C(F)\CCC(=C)\C=C\1)[C@@H](C)CCC=C(C)C

InChI Identifier

InChI=1S/C20H31F/c1-15(2)7-6-8-17(4)19-12-9-16(3)10-14-20(21)18(5)11-13-19/h7,9,12,17,19H,3,6,8,10-11,13-14H2,1-2,4-5H3/b12-9+,20-18-/t17-,19+/m0/s1

InChI Key

BCCNFHNZAFCDCY-ZFUKCCQCSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹⁹F NMR Spectrum (1D, 565 MHz, C6D6, experimental)	chenbao2333@163.com	Shandong Laboratory of Yantai Drug Discovery, Bohai Rim Advanced Research Institute for Drug Discovery	Bao Chen	2025-01-11	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C6D6, experimental)	chenbao2333@163.com	Shandong Laboratory of Yantai Drug Discovery, Bohai Rim Advanced Research Institute for Drug Discovery	Bao Chen	2025-01-11	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C6D6, experimental)	chenbao2333@163.com	Shandong Laboratory of Yantai Drug Discovery, Bohai Rim Advanced Research Institute for Drug Discovery	Bao Chen	2025-01-11	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C6D6, experimental)	chenbao2333@163.com	Shandong Laboratory of Yantai Drug Discovery, Bohai Rim Advanced Research Institute for Drug Discovery	Bao Chen	2025-01-11	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C6D6, experimental)	chenbao2333@163.com	Shandong Laboratory of Yantai Drug Discovery, Bohai Rim Advanced Research Institute for Drug Discovery	Bao Chen	2025-01-11	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C6D6, experimental)	chenbao2333@163.com	Shandong Laboratory of Yantai Drug Discovery, Bohai Rim Advanced Research Institute for Drug Discovery	Bao Chen	2025-01-11	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, C6D6, experimental)	chenbao2333@163.com	Shandong Laboratory of Yantai Drug Discovery, Bohai Rim Advanced Research Institute for Drug Discovery	Bao Chen	2025-01-11	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C6D6, experimental)	chenbao2333@163.com	Shandong Laboratory of Yantai Drug Discovery, Bohai Rim Advanced Research Institute for Drug Discovery	Bao Chen	2025-01-11	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
Paramuricea clavata		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	6.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	94.63 m³·mol⁻¹	ChemAxon
Polarizability	34.77 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	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 PcTS1diterpene-5 (NP0350597)

MOL for NP0350597 (PcTS1diterpene-5)

3D MOL for NP0350597 (PcTS1diterpene-5)

3D SDF for NP0350597 (PcTS1diterpene-5)

3D-SDF for NP0350597 (PcTS1diterpene-5)

PDB for NP0350597 (PcTS1diterpene-5)

3D PDB for NP0350597 (PcTS1diterpene-5)

SMILES for NP0350597 (PcTS1diterpene-5)

INCHI for NP0350597 (PcTS1diterpene-5)

Structure for NP0350597 (PcTS1diterpene-5)

3D Structure for NP0350597 (PcTS1diterpene-5)