NP-MRD: Showing NP-Card for antcin k (NP0164785)

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Record Information

Version

2.0

Created at

2022-09-02 23:43:59 UTC

Updated at

2022-09-02 23:43:59 UTC

NP-MRD ID

NP0164785

Secondary Accession Numbers

None

Natural Product Identification

Common Name

antcin k

Description

Antcin K belongs to the class of organic compounds known as trihydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears three hydroxyl groups. antcin k is found in Taiwanofungus camphoratus. antcin k was first documented in 2021 (PMID: 34975889). Based on a literature review a small amount of articles have been published on Antcin K (PMID: 35804645) (PMID: 35783555) (PMID: 34841538) (PMID: 34823968).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032201442D          

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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  6  0  0  0
 12 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  6  0  0  0
 24 27  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 11 29  1  0  0  0  0
 29 30  1  6  0  0  0
  2 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0164785

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](CCC(=C)C(C)C(O)=O)[C@H]1CC[C@H]2C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@@H](O)[C@](C)(O)[C@@H]1C[C@@H]3O

> <INCHI_IDENTIFIER>
InChI=1S/C29H44O6/c1-15(17(3)26(33)34)7-8-16(2)18-9-10-19-24-20(30)13-22-27(4,12-11-23(32)29(22,6)35)25(24)21(31)14-28(18,19)5/h16-20,22-23,30,32,35H,1,7-14H2,2-6H3,(H,33,34)/t16-,17?,18-,19+,20+,22-,23-,27+,28-,29-/m1/s1

> <INCHI_KEY>
RWTLLOHEXIZDCG-DOZCWRSDSA-N

> <FORMULA>
C29H44O6

> <MOLECULAR_WEIGHT>
488.665

> <EXACT_MASS>
488.313789137

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
55.91379296672549

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R)-2-methyl-3-methylidene-6-[(2S,5R,6R,7R,9S,11R,14R,15R)-5,6,9-trihydroxy-2,6,15-trimethyl-17-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]heptanoic acid

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
3.329862271333335

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.547323405574417

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.845053570859745

> <JCHEM_PKA_STRONGEST_BASIC>
-3.003539144484571

> <JCHEM_POLAR_SURFACE_AREA>
115.06000000000002

> <JCHEM_REFRACTIVITY>
134.49870000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6R)-2-methyl-3-methylidene-6-[(2S,5R,6R,7R,9S,11R,14R,15R)-5,6,9-trihydroxy-2,6,15-trimethyl-17-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]heptanoic 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       1.784  -9.261   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.784  -7.721   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.451  -6.951   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.883  -7.721   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.217  -6.951   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.217  -5.411   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.550  -7.721   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.957  -7.094   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.988  -8.239   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.218  -9.572   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.694 -11.037   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.663 -12.181   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.157 -11.861   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.126 -13.006   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.681 -10.397   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.711  -9.252   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.247  -8.776   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.139 -13.646   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.633 -13.326   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.108 -14.790   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.584 -16.255   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.091 -16.575   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -6.567 -18.040   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -7.121 -15.431   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.069 -16.644   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -8.481 -14.708   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -6.645 -13.966   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.676 -12.822   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.200 -11.357   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -8.230 -10.213   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.118  -6.951   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.118  -5.411   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.452  -7.721   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.785  -6.951   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       4.452  -9.261   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   31                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   16                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12   29                                                  
CONECT   12   11   13   18                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   10    7   17                                             
CONECT   17   16                                                            
CONECT   18   12   19   20   27                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   18   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   11   30                                                  
CONECT   30   29                                                            
CONECT   31    2   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₄₄O₆

Average Mass

488.6650 Da

Monoisotopic Mass

488.31379 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@H](CCC(=C)C(C)C(O)=O)[C@H]1CC[C@H]2C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@@H](O)[C@](C)(O)[C@@H]1C[C@@H]3O

InChI Identifier

InChI=1S/C29H44O6/c1-15(17(3)26(33)34)7-8-16(2)18-9-10-19-24-20(30)13-22-27(4,12-11-23(32)29(22,6)35)25(24)21(31)14-28(18,19)5/h16-20,22-23,30,32,35H,1,7-14H2,2-6H3,(H,33,34)/t16-,17?,18-,19+,20+,22-,23-,27+,28-,29-/m1/s1

InChI Key

RWTLLOHEXIZDCG-DOZCWRSDSA-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
Taiwanofungus camphoratus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as trihydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears three hydroxyl groups.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Trihydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Ergosterol-skeleton
Ergostane-skeleton
Trihydroxy bile acid, alcohol, or derivatives
Steroid acid
3-hydroxysteroid
4-hydroxysteroid
Hydroxysteroid
11-oxosteroid
Oxosteroid
7-hydroxysteroid
7-alpha-hydroxysteroid
3-alpha-hydroxysteroid
Medium-chain fatty acid
Hydroxy fatty acid
Cyclohexenone
Fatty acid
Fatty acyl
Unsaturated fatty acid
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Ketone
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Organooxygen compound
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

bile acid (CHEBI:70313 )

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

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

26378776

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53321283

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yang X, Wang X, Lin J, Lim S, Cao Y, Chen S, Xu P, Xu C, Zheng H, Fu KC, Kuo CL, Huang D: Structure and Anti-Inflammatory Activity Relationship of Ergostanes and Lanostanes in Antrodia cinnamomea. Foods. 2022 Jun 22;11(13):1831. doi: 10.3390/foods11131831. [PubMed:35804645 ]
Achudhan D, Li-Yun Chang S, Liu SC, Lin YY, Huang WC, Wu YC, Huang CC, Tsai CH, Ko CY, Kuo YH, Tang CH: Antcin K inhibits VCAM-1-dependent monocyte adhesion in human rheumatoid arthritis synovial fibroblasts. Food Nutr Res. 2022 Jun 2;66. doi: 10.29219/fnr.v66.8645. eCollection 2022. [PubMed:35783555 ]
Achudhan D, Liu SC, Lin YY, Huang CC, Tsai CH, Ko CY, Chiang IP, Kuo YH, Tang CH: Antcin K Inhibits TNF-alpha, IL-1beta and IL-8 Expression in Synovial Fibroblasts and Ameliorates Cartilage Degradation: Implications for the Treatment of Rheumatoid Arthritis. Front Immunol. 2021 Dec 15;12:790925. doi: 10.3389/fimmu.2021.790925. eCollection 2021. [PubMed:34975889 ]
Achudhan D, Liu SC, Lin YY, Lee HP, Wang SW, Huang WC, Wu YC, Kuo YH, Tang CH: Antcin K inhibits VEGF-dependent angiogenesis in human rheumatoid arthritis synovial fibroblasts. J Food Biochem. 2022 Jan;46(1):e14022. doi: 10.1111/jfbc.14022. Epub 2021 Nov 29. [PubMed:34841538 ]
Kuang Y, Chai Y, Su H, Lo JY, Qiao X, Ye M: A network pharmacology-based strategy to explore the pharmacological mechanisms of Antrodia camphorata and antcin K for treating type II diabetes mellitus. Phytomedicine. 2022 Feb;96:153851. doi: 10.1016/j.phymed.2021.153851. Epub 2021 Nov 15. [PubMed:34823968 ]
LOTUS database [Link]

Showing NP-Card for antcin k (NP0164785)

MOL for NP0164785 (antcin k)

3D MOL for NP0164785 (antcin k)

3D SDF for NP0164785 (antcin k)

3D-SDF for NP0164785 (antcin k)

PDB for NP0164785 (antcin k)

3D PDB for NP0164785 (antcin k)

SMILES for NP0164785 (antcin k)

INCHI for NP0164785 (antcin k)

Structure for NP0164785 (antcin k)

3D Structure for NP0164785 (antcin k)