NP-MRD: Showing NP-Card for cembrane (NP0331045)

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Record Information

Version

1.0

Created at

2022-09-12 16:59:56 UTC

Updated at

2022-09-12 16:59:56 UTC

NP-MRD ID

NP0331045

Secondary Accession Numbers

None

Natural Product Identification

Common Name

cembrane

Description

Cembrane belongs to the class of organic compounds known as cembrane diterpenoids. These are diterpenoids with a structure based a cembrane skeleton, which is characterized by the presence of an isopropyl group at C-1 and by three symmetrically disposed methyl groups a the t C-4, -8 and -12 positions. It was first documented in 2020 (PMID: 32980673). Based on a literature review a significant number of articles have been published on cembrane (PMID: 34569875) (PMID: 36029845) (PMID: 35944737) (PMID: 35243948) (PMID: 35048750) (PMID: 34794314).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 60 60  0  0  0  0  0  0  0  0999 V2000
   -4.4382   -1.4127    0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8180   -0.0990   -0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3626    1.0383    0.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3097   -0.1237    0.0120 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7848    1.2283   -0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7891    1.6838    0.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0548    2.8421    0.1414 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7317    4.0070   -0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0864    2.4334   -0.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4896    2.4665   -0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2516    1.2339   -0.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2144    0.2007    0.4371 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2168    0.5431    1.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4897   -1.1432   -0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2350   -1.6345   -0.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3924   -2.3213    0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1465   -2.9300   -0.3832 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2018   -4.4287   -0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1138   -2.3159    0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6892   -1.2635   -0.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3968   -1.1673    0.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8149   -1.9539    1.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7165   -2.0508   -0.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0856    0.0713   -1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5634    1.5964    1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9152    1.7737    0.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0226    0.6031    1.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1062   -0.2996    1.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2615    1.1653   -1.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5973    1.9686   -0.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0822    0.8252    0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2100    1.9284    1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187    3.1939    1.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8127    3.9355   -0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4201    4.9759    0.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5380    4.1884   -1.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8272    1.4545   -1.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0831    3.1667   -1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0419    3.3826   -0.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3973    2.5103    0.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8093    0.7873   -1.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3112    1.5050   -0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2208    0.1654    0.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9278    1.5426    1.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0483   -0.1825    2.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2241    0.4990    1.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3437   -1.0275   -0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8286   -1.8797    0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5971   -0.8197   -1.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4465   -2.3402   -1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0470   -3.0733    0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1449   -1.5662    1.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2007   -2.8183   -1.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8236   -4.8672   -0.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8705   -4.9356   -0.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6214   -4.5856    0.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8944   -1.8654    1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8249   -3.1582    0.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4042   -1.7803   -1.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8618   -0.8723   -1.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20  4  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  1
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  1
  8 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  1
 13 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  6
 18 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  0
 20 60  1  0
M  END


  Mrv1652309122218592D          

 20 20  0  0  0  0            999 V2000
    1.5161    1.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3263    1.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1364    1.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4064    0.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8664   -0.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0562    0.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1364   -0.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5963   -1.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0562   -2.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8664   -2.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5161   -2.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2461   -1.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4360   -1.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1659   -0.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6442   -0.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7060   -0.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4360    0.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9760    1.0410    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  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
 11 13  1  0  0  0  0
 10 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
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  2 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331045

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1CCC(C)CCCC(C)CCCC(C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C20H40/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h16-20H,6-15H2,1-5H3

> <INCHI_KEY>
LHORCXXUZJAMPU-UHFFFAOYSA-N

> <FORMULA>
C20H40

> <MOLECULAR_WEIGHT>
280.54

> <EXACT_MASS>
280.313001288

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
38.31137715671974

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,7,11-trimethyl-4-(propan-2-yl)cyclotetradecane

> <JCHEM_LOGP>
8.103625456666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
91.75799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
cembrane

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       2.830   3.107   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.334   1.652   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.342   2.816   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.855   2.525   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.359   1.070   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.351  -0.094   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.838   0.197   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.855  -1.549   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.846  -2.713   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.334  -2.422   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.838  -3.877   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.351  -4.168   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.830  -5.042   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.326  -3.586   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.814  -3.295   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.310  -1.840   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.203  -1.549   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.318  -0.676   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.814   0.779   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.822   1.943   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   20                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   10   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19    2                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   40    0
END

View in JSmol

Synonyms

Value	Source
Cembrane I	MeSH

Chemical Formula

C₂₀H₄₀

Average Mass

280.5400 Da

Monoisotopic Mass

280.31300 Da

IUPAC Name

1,7,11-trimethyl-4-(propan-2-yl)cyclotetradecane

Traditional Name

cembrane

CAS Registry Number

Not Available

SMILES

CC(C)C1CCC(C)CCCC(C)CCCC(C)CC1

InChI Identifier

InChI=1S/C20H40/c1-16(2)20-14-12-18(4)10-6-8-17(3)9-7-11-19(5)13-15-20/h16-20H,6-15H2,1-5H3

InChI Key

LHORCXXUZJAMPU-UHFFFAOYSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cembrane diterpenoids. These are diterpenoids with a structure based a cembrane skeleton, which is characterized by the presence of an isopropyl group at C-1 and by three symmetrically disposed methyl groups a the t C-4, -8 and -12 positions.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Cembrane diterpenoids

Alternative Parents

Cycloalkanes

Substituents

Cembrane diterpenoid
Cycloalkane
Saturated hydrocarbon
Hydrocarbon
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

diterpene (CHEBI:60689 )

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	8.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	91.76 m³·mol⁻¹	ChemAxon
Polarizability	38.31 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

C00036941

Chemspider ID

14935

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15702

PDB ID

Not Available

ChEBI ID

60689

Good Scents ID

Not Available

References

General References

Ren L, Leng X, Li T, Liu J, Wang W, Yan X, Yan X, He S: Four new cembranoids from the South China Sea soft coral Sarcophyton trocheliophorum. Nat Prod Res. 2021 Sep 27:1-8. doi: 10.1080/14786419.2021.1948041. [PubMed:34569875 ]
Wang X, Qian L, Qiao Y, Jin X, Zhou J, Yuan S, Zhang J, Zhang C, Lou H: Cembrane-type diterpenoids from the Chinese liverwort Chandonanthus birmensis. Phytochemistry. 2022 Aug 24;203:113376. doi: 10.1016/j.phytochem.2022.113376. [PubMed:36029845 ]
Zhao H, Sun L, Kong C, Mei W, Dai H, Xu F, Huang S: Phytochemical and pharmacological review of diterpenoids from the genus Euphorbia Linn (2012-2021). J Ethnopharmacol. 2022 Nov 15;298:115574. doi: 10.1016/j.jep.2022.115574. Epub 2022 Aug 6. [PubMed:35944737 ]
Hussain H, Rashan L, Hassan U, Abbas M, Hakkim FL, Green IR: Frankincense diterpenes as a bio-source for drug discovery. Expert Opin Drug Discov. 2022 May;17(5):513-529. doi: 10.1080/17460441.2022.2044782. Epub 2022 Mar 4. [PubMed:35243948 ]
Lin N, Wang H, Guo YW: Iso-ximaonanolobatin G, a minor new cembrane-type diterpenoid from the South China Sea soft coral Sinularia nanolobata. J Asian Nat Prod Res. 2022 Jun;24(6):589-595. doi: 10.1080/10286020.2021.2024519. Epub 2022 Jan 20. [PubMed:35048750 ]
Liu YY, Yan YM, Wang DW, Cheng YX: Populusene A, an Anti-inflammatory Diterpenoid with a Bicyclo[8,4,1]pentadecane Scaffold from Populus euphratica Resins. Org Lett. 2021 Nov 19;23(22):8657-8661. doi: 10.1021/acs.orglett.1c02378. Epub 2021 Aug 15. [PubMed:34794314 ]
Chen JC, Dai YZ, Tzeng YM, Liao JW: Genotoxicity and 28-day repeated dose oral toxicity study of ovatodiolide in rats. Toxicol Rep. 2021 Oct 11;8:1783-1791. doi: 10.1016/j.toxrep.2021.10.010. eCollection 2021. [PubMed:34722163 ]
Forero AM, Castellanos L, Sandoval-Hernandez AG, Magalhaes A, Tinoco LW, Lopez-Vallejo F, Ramos FA: Integration of NMR studies, computational predictions, and in vitro assays in the search of marine diterpenes with antitumor activity. Chem Biol Drug Des. 2021 Oct;98(4):507-521. doi: 10.1111/cbdd.13907. Epub 2021 Jul 23. [PubMed:34143939 ]
Shen SM, Li WS, Ding X, Luo H, Zhang HY, Guo YW: Ximaoglaucumins A - F, new cembranoids with anti-inflammatory activities from the South China Sea soft coral Sarcophyton glaucum. Bioorg Med Chem. 2021 May 15;38:116139. doi: 10.1016/j.bmc.2021.116139. Epub 2021 Apr 2. [PubMed:33857736 ]
Wu MJ, Wang H, Jiang CS, Guo YW: New cembrane-type diterpenoids from the South China Sea soft coral Sinularia crassa and their alpha-glucosidase inhibitory activity. Bioorg Chem. 2020 Nov;104:104281. doi: 10.1016/j.bioorg.2020.104281. Epub 2020 Sep 17. [PubMed:32980673 ]
LOTUS database [Link]

Showing NP-Card for cembrane (NP0331045)

MOL for NP0331045 (cembrane)

3D MOL for NP0331045 (cembrane)

3D SDF for NP0331045 (cembrane)

3D-SDF for NP0331045 (cembrane)

PDB for NP0331045 (cembrane)

3D PDB for NP0331045 (cembrane)

SMILES for NP0331045 (cembrane)

INCHI for NP0331045 (cembrane)

Structure for NP0331045 (cembrane)

3D Structure for NP0331045 (cembrane)