NP-MRD: Showing NP-Card for 3-[(1r,2r,5s,6r,10r,13s,14s)-2-hydroxy-5,10,14-trimethyl-6-[(2s)-2-methyloxiran-2-yl]-3,8-dioxo-14-(3-oxopentyl)-15-oxatetracyclo[8.6.0.0¹,¹³.0⁴,⁹]hexadec-4(9)-en-5-yl]propanoic acid (NP0168370)

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Record Information

Version

1.0

Created at

2022-09-03 04:09:41 UTC

Updated at

2022-09-03 04:09:41 UTC

NP-MRD ID

NP0168370

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[(1r,2r,5s,6r,10r,13s,14s)-2-hydroxy-5,10,14-trimethyl-6-[(2s)-2-methyloxiran-2-yl]-3,8-dioxo-14-(3-oxopentyl)-15-oxatetracyclo[8.6.0.0¹,¹³.0⁴,⁹]hexadec-4(9)-en-5-yl]propanoic acid

Description

Ganoboninone C belongs to the class of organic compounds known as carbocyclic fatty acids. These are fatty acids containing a carbocyclic ring. 3-[(1r,2r,5s,6r,10r,13s,14s)-2-hydroxy-5,10,14-trimethyl-6-[(2s)-2-methyloxiran-2-yl]-3,8-dioxo-14-(3-oxopentyl)-15-oxatetracyclo[8.6.0.0¹,¹³.0⁴,⁹]hexadec-4(9)-en-5-yl]propanoic acid is found in Ganoderma orbiforme. It was first documented in 2022 (PMID: 36057448). Based on a literature review a significant number of articles have been published on Ganoboninone C (PMID: 36057446) (PMID: 36057350) (PMID: 36057391) (PMID: 36057429) (PMID: 36057415) (PMID: 36057372).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032206092D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309032206092D          

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    1.7306   -3.5256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8093   -1.0111    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5593   -1.3548    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3511   -2.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0280   -0.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3816   -1.4212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7319   -0.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9819    0.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9045    0.9753    0.0000 O   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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  1  6  0  0  0
 18 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  1  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 31 34  1  1  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 17 36  1  0  0  0  0
 36 37  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0168370

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(=O)CC[C@]1(C)OC[C@@]23[C@@H]1CC[C@@]2(C)C1=C(C(=O)[C@@H]3O)[C@@](C)(CCC(O)=O)[C@@H](CC1=O)[C@@]1(C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C29H40O8/c1-6-16(30)7-12-27(4)18-8-11-26(3)21-17(31)13-19(28(5)14-36-28)25(2,10-9-20(32)33)22(21)23(34)24(35)29(18,26)15-37-27/h18-19,24,35H,6-15H2,1-5H3,(H,32,33)/t18-,19-,24+,25+,26+,27+,28-,29+/m1/s1

> <INCHI_KEY>
QJWLLTKLFFIZIU-YEEGFRLSSA-N

> <FORMULA>
C29H40O8

> <MOLECULAR_WEIGHT>
516.631

> <EXACT_MASS>
516.272318248

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
55.381439166029715

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(1R,2R,5S,6R,10R,13S,14S)-2-hydroxy-5,10,14-trimethyl-6-[(2S)-2-methyloxiran-2-yl]-3,8-dioxo-14-(3-oxopentyl)-15-oxatetracyclo[8.6.0.0^{1,13}.0^{4,9}]hexadec-4(9)-en-5-yl]propanoic acid

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
2.402464588333331

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.833170057310056

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.217284130186683

> <JCHEM_PKA_STRONGEST_BASIC>
-3.746478524344025

> <JCHEM_POLAR_SURFACE_AREA>
130.5

> <JCHEM_REFRACTIVITY>
134.32949999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.95e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1R,2R,5S,6R,10R,13S,14S)-2-hydroxy-5,10,14-trimethyl-6-[(2S)-2-methyloxiran-2-yl]-3,8-dioxo-14-(3-oxopentyl)-15-oxatetracyclo[8.6.0.0^{1,13}.0^{4,9}]hexadec-4(9)-en-5-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      -7.549  -0.824   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.136  -0.213   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.900  -1.131   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -5.077  -2.661   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -3.486  -0.520   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.250  -1.439   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.837  -0.828   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.592   0.514   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.377  -2.297   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.163  -2.314   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.655  -0.855   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.419   0.064   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.911   1.523   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.451   1.507   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.911   0.037   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.066   1.055   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.311  -0.604   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.455  -2.138   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.199  -3.029   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.344  -4.562   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.799  -2.388   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.544  -3.279   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.855  -2.779   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.951  -3.861   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.980  -4.046   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.640  -5.438   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.765  -6.705   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.426  -8.096   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       3.230  -6.581   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       7.111  -1.887   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.511  -2.529   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.122  -4.019   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.386  -1.262   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      10.046  -2.653   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.966  -0.354   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.566   0.287   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.422   1.821   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   12                                             
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   15   21                                             
CONECT   12   11    7   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   11   16   17                                             
CONECT   16   15                                                            
CONECT   17   15   18   36                                                  
CONECT   18   17   19   23                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   11   22                                                  
CONECT   22   21                                                            
CONECT   23   18   24   25   30                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   23   31   35                                                  
CONECT   31   30   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   31                                                       
CONECT   35   30   36                                                       
CONECT   36   35   17   37                                                  
CONECT   37   36                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₄₀O₈

Average Mass

516.6310 Da

Monoisotopic Mass

516.27232 Da

IUPAC Name

3-[(1R,2R,5S,6R,10R,13S,14S)-2-hydroxy-5,10,14-trimethyl-6-[(2S)-2-methyloxiran-2-yl]-3,8-dioxo-14-(3-oxopentyl)-15-oxatetracyclo[8.6.0.0^{1,13}.0^{4,9}]hexadec-4(9)-en-5-yl]propanoic acid

Traditional Name

3-[(1R,2R,5S,6R,10R,13S,14S)-2-hydroxy-5,10,14-trimethyl-6-[(2S)-2-methyloxiran-2-yl]-3,8-dioxo-14-(3-oxopentyl)-15-oxatetracyclo[8.6.0.0^{1,13}.0^{4,9}]hexadec-4(9)-en-5-yl]propanoic acid

CAS Registry Number

Not Available

SMILES

CCC(=O)CC[C@]1(C)OC[C@@]23[C@@H]1CC[C@@]2(C)C1=C(C(=O)[C@@H]3O)[C@@](C)(CCC(O)=O)[C@@H](CC1=O)[C@@]1(C)CO1

InChI Identifier

InChI=1S/C29H40O8/c1-6-16(30)7-12-27(4)18-8-11-26(3)21-17(31)13-19(28(5)14-36-28)25(2,10-9-20(32)33)22(21)23(34)24(35)29(18,26)15-37-27/h18-19,24,35H,6-15H2,1-5H3,(H,32,33)/t18-,19-,24+,25+,26+,27+,28-,29+/m1/s1

InChI Key

QJWLLTKLFFIZIU-YEEGFRLSSA-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
Ganoderma orbiforme	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carbocyclic fatty acids. These are fatty acids containing a carbocyclic ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Carbocyclic fatty acids

Alternative Parents

Substituents

Carbocyclic fatty acid
Cyclohexenone
Hydroxy fatty acid
Tetrahydrofuran
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Oxirane
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

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	3.09	ALOGPS
logP	2.4	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	4.22	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	130.5 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	134.33 m³·mol⁻¹	ChemAxon
Polarizability	55.38 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

78438197

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122370816

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Agarwal K, Saikia P, Podder I: Metabolic syndrome and Dyslipidemia in xanthelasma palpebrarum and associated risk-factors- a case-control study. J Cosmet Dermatol. 2022 Sep 3. doi: 10.1111/jocd.15353. [PubMed:36057448 ]
Park JI, Kim SJ, Kim YJ, Lee SJ: Protective role of Caesalpinia sappan extract and its main component brazilin against blue light-induced damage in human fibroblasts. J Cosmet Dermatol. 2022 Sep 3. doi: 10.1111/jocd.15354. [PubMed:36057446 ]
Saravanan S, Carolin C F, Kumar PS, Chitra B, Rangasamy G: Biodegradation of textile dye Rhodamine-B by Brevundimonas diminuta and screening of their breakdown metabolites. Chemosphere. 2022 Aug 31;308(Pt 1):136266. doi: 10.1016/j.chemosphere.2022.136266. [PubMed:36057350 ]
Nyman AL, Jivani S, Jazwa A, Heath E, Redmon PB, Sinha B, Hayat MJ, Eriksen MP: Student tobacco use, secondhand smoke exposure, and policy beliefs before and after implementation of a tobacco-free campus policy: Analysis of five U.S. college and university campuses. Prev Med. 2022 Oct;163:107238. doi: 10.1016/j.ypmed.2022.107238. Epub 2022 Aug 31. [PubMed:36057391 ]
Zhang Y, Ni M, Zhang P, Bai Y, Zhou B, Zheng J, Cui Z: Identification and functional characterization of C-type lectins and crustins provide new insights into the immune response of Portunus trituberculatus. Fish Shellfish Immunol. 2022 Oct;129:170-181. doi: 10.1016/j.fsi.2022.08.070. Epub 2022 Aug 31. [PubMed:36057429 ]
Kawamata T, Tanino Y, Nikaido T, Minemura H, Sato Y, Togawa R, Watanabe N, Yamada R, Sato R, Onuma T, Tomita H, Saito M, Rikimaru M, Suzuki Y, Tsukada Y, Nakamura K, Kanemitsu K, Iseki K, Shibata Y: Clinical effect of early administration of tocilizumab following the initiation of corticosteroid therapy for patients with COVID-19. J Infect Chemother. 2022 Dec;28(12):1639-1644. doi: 10.1016/j.jiac.2022.08.021. Epub 2022 Aug 31. [PubMed:36057415 ]
Neri-Castro E, Zarzosa V, Colis-Torres A, Fry BG, Olvera-Rodriguez A, Jones J, Reyes-Velasco J, Zamudio F, Borja M, Alagon A, Lomonte B: Proteomic and toxicological characterization of the venoms of the most enigmatic group of rattlesnakes: The long-tailed rattlesnakes. Biochimie. 2022 Aug 31. pii: S0300-9084(22)00219-X. doi: 10.1016/j.biochi.2022.08.015. [PubMed:36057372 ]
Bora RE, Genc Bilgicli H, Uc EM, Alagoz MA, Zengin M, Gulcin I: Synthesis, characterization, evaluation of metabolic enzyme inhibitors and in silico studies of thymol based 2-amino thiol and sulfonic acid compounds. Chem Biol Interact. 2022 Oct 1;366:110134. doi: 10.1016/j.cbi.2022.110134. Epub 2022 Aug 31. [PubMed:36057360 ]
Kumar V, van Rensburg W, Snoep JL, Paradies HH, Borrageiro C, de Villiers C, Singh R, Joshi KB, Rautenbach M: Antimicrobial nano-assemblies of tryptocidine C, a tryptophan-rich cyclic decapeptide, from ethanolic solutions. Biochimie. 2022 Aug 31. pii: S0300-9084(22)00221-8. doi: 10.1016/j.biochi.2022.08.017. [PubMed:36057373 ]
Gawthrop PJ, Pan M: Network thermodynamics of biological systems: A bond graph approach. Math Biosci. 2022 Oct;352:108899. doi: 10.1016/j.mbs.2022.108899. Epub 2022 Aug 31. [PubMed:36057321 ]
ALJuhani WS, Aljohani AY: Complete chloroplast genome of the medicinal plant Cleome paradoxa R.Br. Ex DC: Comparative analysis, and phylogenetic relationships among the members of Cleomaceae. Gene. 2022 Dec 15;845:146851. doi: 10.1016/j.gene.2022.146851. Epub 2022 Aug 31. [PubMed:36057366 ]
Pereira F, de Annunzio SR, Lopes TA, de Oliveira KT, Cilli EM, Barbugli PA, Fontana CR: Efficacy of the combination of P5 peptide and photodynamic therapy mediated by bixin and chlorin-e6 against Cutibacterium acnes biofilm. Photodiagnosis Photodyn Ther. 2022 Aug 31;40:103104. doi: 10.1016/j.pdpdt.2022.103104. [PubMed:36057364 ]
Chen Y, Ma R, Pu X, Fu X, Ju X, Arif M, Yan X, Qian J, Liu Y: The characterization of a novel magnetic biochar derived from sulfate-reducing sludge and its application for aqueous Cr(Ⅵ) removal through synergistic effects of adsorption and chemical reduction. Chemosphere. 2022 Dec;308(Pt 1):136258. doi: 10.1016/j.chemosphere.2022.136258. Epub 2022 Aug 31. [PubMed:36057356 ]
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LOTUS database [Link]

Showing NP-Card for 3-[(1r,2r,5s,6r,10r,13s,14s)-2-hydroxy-5,10,14-trimethyl-6-[(2s)-2-methyloxiran-2-yl]-3,8-dioxo-14-(3-oxopentyl)-15-oxatetracyclo[8.6.0.0¹,¹³.0⁴,⁹]hexadec-4(9)-en-5-yl]propanoic acid (NP0168370)

MOL for NP0168370 (3-[(1r,2r,5s,6r,10r,13s,14s)-2-hydroxy-5,10,14-trimethyl-6-[(2s)-2-methyloxiran-2-yl]-3,8-dioxo-14-(3-oxopentyl)-15-oxatetracyclo[8.6.0.0¹,¹³.0⁴,⁹]hexadec-4(9)-en-5-yl]propanoic acid)

3D MOL for NP0168370 (3-[(1r,2r,5s,6r,10r,13s,14s)-2-hydroxy-5,10,14-trimethyl-6-[(2s)-2-methyloxiran-2-yl]-3,8-dioxo-14-(3-oxopentyl)-15-oxatetracyclo[8.6.0.0¹,¹³.0⁴,⁹]hexadec-4(9)-en-5-yl]propanoic acid)

3D SDF for NP0168370 (3-[(1r,2r,5s,6r,10r,13s,14s)-2-hydroxy-5,10,14-trimethyl-6-[(2s)-2-methyloxiran-2-yl]-3,8-dioxo-14-(3-oxopentyl)-15-oxatetracyclo[8.6.0.0¹,¹³.0⁴,⁹]hexadec-4(9)-en-5-yl]propanoic acid)

3D-SDF for NP0168370 (3-[(1r,2r,5s,6r,10r,13s,14s)-2-hydroxy-5,10,14-trimethyl-6-[(2s)-2-methyloxiran-2-yl]-3,8-dioxo-14-(3-oxopentyl)-15-oxatetracyclo[8.6.0.0¹,¹³.0⁴,⁹]hexadec-4(9)-en-5-yl]propanoic acid)

PDB for NP0168370 (3-[(1r,2r,5s,6r,10r,13s,14s)-2-hydroxy-5,10,14-trimethyl-6-[(2s)-2-methyloxiran-2-yl]-3,8-dioxo-14-(3-oxopentyl)-15-oxatetracyclo[8.6.0.0¹,¹³.0⁴,⁹]hexadec-4(9)-en-5-yl]propanoic acid)

3D PDB for NP0168370 (3-[(1r,2r,5s,6r,10r,13s,14s)-2-hydroxy-5,10,14-trimethyl-6-[(2s)-2-methyloxiran-2-yl]-3,8-dioxo-14-(3-oxopentyl)-15-oxatetracyclo[8.6.0.0¹,¹³.0⁴,⁹]hexadec-4(9)-en-5-yl]propanoic acid)

SMILES for NP0168370 (3-[(1r,2r,5s,6r,10r,13s,14s)-2-hydroxy-5,10,14-trimethyl-6-[(2s)-2-methyloxiran-2-yl]-3,8-dioxo-14-(3-oxopentyl)-15-oxatetracyclo[8.6.0.0¹,¹³.0⁴,⁹]hexadec-4(9)-en-5-yl]propanoic acid)

INCHI for NP0168370 (3-[(1r,2r,5s,6r,10r,13s,14s)-2-hydroxy-5,10,14-trimethyl-6-[(2s)-2-methyloxiran-2-yl]-3,8-dioxo-14-(3-oxopentyl)-15-oxatetracyclo[8.6.0.0¹,¹³.0⁴,⁹]hexadec-4(9)-en-5-yl]propanoic acid)

Structure for NP0168370 (3-[(1r,2r,5s,6r,10r,13s,14s)-2-hydroxy-5,10,14-trimethyl-6-[(2s)-2-methyloxiran-2-yl]-3,8-dioxo-14-(3-oxopentyl)-15-oxatetracyclo[8.6.0.0¹,¹³.0⁴,⁹]hexadec-4(9)-en-5-yl]propanoic acid)

3D Structure for NP0168370 (3-[(1r,2r,5s,6r,10r,13s,14s)-2-hydroxy-5,10,14-trimethyl-6-[(2s)-2-methyloxiran-2-yl]-3,8-dioxo-14-(3-oxopentyl)-15-oxatetracyclo[8.6.0.0¹,¹³.0⁴,⁹]hexadec-4(9)-en-5-yl]propanoic acid)