NP-MRD: Showing NP-Card for trans-Hinokiresinol (NP0140323)

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Record Information

Version

2.0

Created at

2022-06-29 21:24:30 UTC

Updated at

2022-06-29 21:24:30 UTC

NP-MRD ID

NP0140323

Secondary Accession Numbers

None

Natural Product Identification

Common Name

trans-Hinokiresinol

Description

(-)-Hinokiresinol belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed (-)-hinokiresinol is an extremely weak basic (essentially neutral) compound (based on its pKa). trans-Hinokiresinol is found in Anemarrhena asphodeloides, Araucaria angustifolia, Asparagus africanus, Libocedrus yateensis and Metasequoia glyptostroboides. trans-Hinokiresinol was first documented in 2013 (PMID: 23287539). A 1,3-bis(p-hydroxyphenyl)pentane-1,4-diene that has 1E,3S configuration (PMID: 30034986) (PMID: 32803977) (PMID: 30322157) (PMID: 29634111).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 35 36  0  0  0  0  0  0  0  0999 V2000
    1.3951    3.3606    1.9064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4424    2.5456    0.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1419    1.0937    0.9659 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2427    0.8077    0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9830   -0.1543    0.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3171   -0.4059    0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9302    0.3184   -0.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2026    0.0472   -1.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9256   -0.9991   -0.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2188   -1.2945   -0.9783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3306   -1.7524    0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0619   -1.4662    0.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1546    0.2618    0.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9308   -0.6748    0.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8691   -1.4402    0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0607   -1.2913   -1.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0082   -2.0715   -1.7901 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2863   -0.3558   -1.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3449    0.4118   -1.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269    2.9192    2.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6120    4.4156    1.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7104    2.9612   -0.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1098    0.8548    2.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5730    1.4708   -0.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5580   -0.7844    1.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4083    1.1412   -1.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6717    0.6309   -1.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6962   -2.0604   -0.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9016   -2.5813    0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5830   -2.0492    1.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7780   -0.7891    1.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4799   -2.1761    0.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9692   -1.7970   -1.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4369   -0.2384   -2.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7470    1.1411   -1.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0
  9  8  2  0
  8  7  1  0
  7  6  2  0
  6  5  1  0
  5  4  2  0
  4  3  1  0
  3  2  1  0
  2  1  2  3
  3 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
  6 12  1  0
 12 11  2  0
 11  9  1  0
 19 13  1  0
 10 28  1  0
  8 27  1  0
  7 26  1  0
  5 25  1  0
  4 24  1  0
  3 23  1  1
  2 22  1  0
  1 20  1  0
  1 21  1  0
 14 31  1  0
 15 32  1  0
 17 33  1  0
 18 34  1  0
 19 35  1  0
 12 30  1  0
 11 29  1  0
M  END


  Mrv1652309272006292D          

 19 20  0  0  0  0            999 V2000
10000.737710000.2159    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.0234 9999.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.309310000.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4527 9998.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.737710001.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.453110001.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.5972 9998.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.881710000.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1673 9999.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1673 9998.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8817 9998.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5962 9998.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5962 9999.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.8823 9999.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.167910000.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4533 9999.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4533 9998.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.1677 9998.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.8823 9998.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  6  0  0  0
  2  3  2  0  0  0  0
  5  6  2  0  0  0  0
  8  9  2  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
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
  3 13  1  0  0  0  0
 10  4  1  0  0  0  0
  1 16  1  0  0  0  0
 19  7  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0140323

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC=C(\C=C\[C@H](C=C)C2=CC=C(O)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H16O2/c1-2-14(15-7-11-17(19)12-8-15)6-3-13-4-9-16(18)10-5-13/h2-12,14,18-19H,1H2/b6-3+/t14-/m0/s1

> <INCHI_KEY>
VEAUNWQYYMXIRB-ZRFDWSJLSA-N

> <FORMULA>
C17H16O2

> <MOLECULAR_WEIGHT>
252.313

> <EXACT_MASS>
252.115029755

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
28.52017151095319

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1E,3S)-3-(4-hydroxyphenyl)penta-1,4-dien-1-yl]phenol

> <ALOGPS_LOGP>
4.33

> <JCHEM_LOGP>
4.495424647999999

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.811474750602807

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.208787912564278

> <JCHEM_PKA_STRONGEST_BASIC>
-5.948031213495171

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
79.2693

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1E,3S)-3-(4-hydroxyphenyl)penta-1,4-dien-1-yl]phenol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0    8668.0448667.070   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8666.7108666.299   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8665.3778667.070   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    8660.0458663.992   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0    8668.0448668.609   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8669.3798669.379   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0    8673.3818663.992   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0    8662.7138667.070   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8661.3798666.300   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8661.3798664.760   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8662.7138663.990   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8664.0468664.760   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8664.0468666.300   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8672.0478666.300   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8670.7138667.070   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8669.3798666.300   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8669.3798664.760   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8670.7138663.990   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8672.0478664.760   0.000  0.00  0.00           C+0
CONECT    1    2    5   16                                                  
CONECT    2    1    3                                                       
CONECT    3    2   13                                                       
CONECT    4   10                                                            
CONECT    5    1    6                                                       
CONECT    6    5                                                            
CONECT    7   19                                                            
CONECT    8    9   13                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11    4                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8    3                                                  
CONECT   14   15   19                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17    1                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14    7                                                  
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

View in JSmol

Synonyms

Value	Source
4-[(1E,3S)-3-(4-Hydroxyphenyl)penta-1,4-dienyl]phenol	ChEBI
Hinokiresinol	MeSH
4,4'-[(1E,3S)-3-Ethenyl-1-propene-1,3-diyl]bis[phenol]	PhytoBank
4,4’-[(1E,3S)-3-Ethenyl-1-propene-1,3-diyl]bis[phenol]	PhytoBank
(-)-Hinokiresinol	PhytoBank
alpha-(p-Hydroxystyryl)chavicol	PhytoBank
α-(p-Hydroxystyryl)chavicol	PhytoBank

Chemical Formula

C₁₇H₁₆O₂

Average Mass

252.3130 Da

Monoisotopic Mass

252.11503 Da

IUPAC Name

4-[(1E,3S)-3-(4-hydroxyphenyl)penta-1,4-dien-1-yl]phenol

Traditional Name

4-[(1E,3S)-3-(4-hydroxyphenyl)penta-1,4-dien-1-yl]phenol

CAS Registry Number

Not Available

SMILES

OC1=CC=C(\C=C\[C@H](C=C)C2=CC=C(O)C=C2)C=C1

InChI Identifier

InChI=1S/C17H16O2/c1-2-14(15-7-11-17(19)12-8-15)6-3-13-4-9-16(18)10-5-13/h2-12,14,18-19H,1H2/b6-3+/t14-/m0/s1

InChI Key

VEAUNWQYYMXIRB-ZRFDWSJLSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Anemarrhena asphodeloides	LOTUS Database	35616633
Araucaria angustifolia	LOTUS Database	35616633
Asparagus africanus	LOTUS Database	35616633
Libocedrus yateensis	LOTUS Database	35616633
Metasequoia glyptostroboides	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Not Available

Sub Class

Not Available

Direct Parent

Lignans, neolignans and related compounds

Alternative Parents

Substituents

Norlignan skeleton
Cinnamylphenol
Linear 1,3-diarylpropanoid
Styrene
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

norlignan (CHEBI:435764 )

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	4.33	ALOGPS
logP	4.5	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	9.21	ChemAxon
pKa (Strongest Basic)	-5.9	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	79.27 m³·mol⁻¹	ChemAxon
Polarizability	28.52 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

C00000722

Chemspider ID

13076862

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12310493

PDB ID

Not Available

ChEBI ID

435764

Good Scents ID

Not Available

References

General References

Jamil SZMR, Rohani ER, Baharum SN, Noor NM: Metabolite profiles of callus and cell suspension cultures of mangosteen. 3 Biotech. 2018 Aug;8(8):322. doi: 10.1007/s13205-018-1336-6. Epub 2018 Jul 17. [PubMed:30034986 ]
Xu Y, Salman M, Khan S, Zhang J, Khan A: Tungsten-Catalyzed Allylic Substitution with a Heteroatom Nucleophile: Reaction Development and Synthetic Applications. J Org Chem. 2020 Sep 4;85(17):11501-11510. doi: 10.1021/acs.joc.0c01632. Epub 2020 Aug 25. [PubMed:32803977 ]
Wang Z, Cai J, Fu Q, Cheng L, Wu L, Zhang W, Zhang Y, Jin Y, Zhang C: Anti-Inflammatory Activities of Compounds Isolated from the Rhizome of Anemarrhena asphodeloides. Molecules. 2018 Oct 13;23(10). pii: molecules23102631. doi: 10.3390/molecules23102631. [PubMed:30322157 ]
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Showing NP-Card for trans-Hinokiresinol (NP0140323)

MOL for NP0140323 (trans-Hinokiresinol)

3D MOL for NP0140323 (trans-Hinokiresinol)

3D SDF for NP0140323 (trans-Hinokiresinol)

3D-SDF for NP0140323 (trans-Hinokiresinol)

PDB for NP0140323 (trans-Hinokiresinol)

3D PDB for NP0140323 (trans-Hinokiresinol)

SMILES for NP0140323 (trans-Hinokiresinol)

INCHI for NP0140323 (trans-Hinokiresinol)

Structure for NP0140323 (trans-Hinokiresinol)

3D Structure for NP0140323 (trans-Hinokiresinol)