NP-MRD: Showing NP-Card for Cinnaterpenoid E (NP0351241)

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Record Information

Version

2.0

Created at

2025-06-28 18:07:15 UTC

Updated at

2025-06-30 17:16:05 UTC

NP-MRD ID

NP0351241

Natural Product DOI

https://doi.org/10.57994/4231

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cinnaterpenoid E

Description

Cinnaterpenoid E was first documented in 2025 (PMID: 40554758). Based on a literature review very few articles have been published on Cinnaterpenoid E.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01022311172D          

 19 20  0  0  1  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3882   -2.2820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3276   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  1  0  0  0
  7 11  1  1  0  0  0
  5 12  1  6  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  4 15  1  6  0  0  0
  4 16  1  0  0  0  0
 16  8  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0351241

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12C=C(C)CC[C@]1([H])[C@@](C)(O)[C@H](O)C[C@H]2C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O2/c1-9(2)11-8-14(16)15(4,17)13-6-5-10(3)7-12(11)13/h7,9,11-14,16-17H,5-6,8H2,1-4H3/t11-,12-,13-,14+,15+/m0/s1

> <INCHI_KEY>
UXXXMENFQMNXSR-BTFPBAQTSA-N

> <FORMULA>
C15H26O2

> <MOLECULAR_WEIGHT>
238.371

> <EXACT_MASS>
238.193280077

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
28.19129676412242

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,4S,4aR,8aS)-1,6-dimethyl-4-(propan-2-yl)-1,2,3,4,4a,7,8,8a-octahydronaphthalene-1,2-diol

> <JCHEM_LOGP>
2.463816347

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.00304445727595

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.599395065714349

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2394523517467912

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
70.792

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4S,4aR,8aS)-4-isopropyl-1,6-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalene-1,2-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-JAN-23         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.325  -4.260   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.345  -4.260   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   15  H   UNK     0       5.335  -1.540   0.000  0.00  0.00           H+0
HETATM   16  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   17  H   UNK     0       4.001  -3.850   0.000  0.00  0.00           H+0
HETATM   18  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   19                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   15   16                                             
CONECT    5    4    6   12                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    9   10   16                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    7                                                            
CONECT   12    5   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    4                                                            
CONECT   16    4    8   17   18                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18    2                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₅H₂₆O₂

Average Mass

238.3710 Da

Monoisotopic Mass

238.19328 Da

IUPAC Name

(1R,2R,4S,4aR,8aS)-1,6-dimethyl-4-(propan-2-yl)-1,2,3,4,4a,7,8,8a-octahydronaphthalene-1,2-diol

Traditional Name

(1R,2R,4S,4aR,8aS)-4-isopropyl-1,6-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-naphthalene-1,2-diol

CAS Registry Number

Not Available

SMILES

[H][C@@]12C=C(C)CC[C@]1([H])[C@@](C)(O)[C@H](O)C[C@H]2C(C)C

InChI Identifier

InChI=1S/C15H26O2/c1-9(2)11-8-14(16)15(4,17)13-6-5-10(3)7-12(11)13/h7,9,11-14,16-17H,5-6,8H2,1-4H3/t11-,12-,13-,14+,15+/m0/s1

InChI Key

UXXXMENFQMNXSR-BTFPBAQTSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, C2D6OS, experimental)	wdzhengqun@163.com	Jinan university	Zhengqun Zhou	2025-06-27	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	wdzhengqun@163.com	Jinan university	Zhengqun Zhou	2025-06-27	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, C2D6OS, experimental)	wdzhengqun@163.com	Jinan university	Zhengqun Zhou	2025-06-27	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, C2D6OS, experimental)	wdzhengqun@163.com	Jinan university	Zhengqun Zhou	2025-06-27	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, C2D6OS, experimental)	wdzhengqun@163.com	Jinan university	Zhengqun Zhou	2025-06-27	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, C2D6OS, experimental)	wdzhengqun@163.com	Jinan university	Zhengqun Zhou	2025-06-27	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C2D6OS, experimental)	wdzhengqun@163.com	Jinan university	Zhengqun Zhou	2025-06-27	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, C2D6OS, experimental)	wdzhengqun@163.com	Jinan university	Zhengqun Zhou	2025-06-27	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C2D6OS, experimental)	wdzhengqun@163.com	Jinan university	Zhengqun Zhou	2025-06-27	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cinnamomum cassia		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	2.46	ChemAxon
pKa (Strongest Acidic)	13.6	ChemAxon
pKa (Strongest Basic)	-3.2	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	1	ChemAxon
Refractivity	70.79 m³·mol⁻¹	ChemAxon
Polarizability	28.19 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

Yan B, Duan S, Liu Z, Zhang T, Ma J, Wu R, Wei M, Jian Q, Zhao H, Chen G, Ma N, Zheng J, Fan H, Zhou Z, Gao H: Hepatoprotective Ring B-Seco Flavonoids and Sesquiterpenoids from the Bark of Cinnamomum cassia Presl. J Agric Food Chem. 2025 Jun 24. doi: 10.1021/acs.jafc.5c03332. [PubMed:40554758 ]
DOI: 10.1021/acs.jafc.5c03332
PMID: 40554758

Showing NP-Card for Cinnaterpenoid E (NP0351241)

MOL for NP0351241 (Cinnaterpenoid E)

3D MOL for NP0351241 (Cinnaterpenoid E)

3D SDF for NP0351241 (Cinnaterpenoid E)

3D-SDF for NP0351241 (Cinnaterpenoid E)

PDB for NP0351241 (Cinnaterpenoid E)

3D PDB for NP0351241 (Cinnaterpenoid E)

SMILES for NP0351241 (Cinnaterpenoid E)

INCHI for NP0351241 (Cinnaterpenoid E)

Structure for NP0351241 (Cinnaterpenoid E)

3D Structure for NP0351241 (Cinnaterpenoid E)