NP-MRD: Showing NP-Card for 25-Anhydroalisol F (NP0137643)

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Record Information

Version

2.0

Created at

2022-05-31 16:01:40 UTC

Updated at

2022-05-31 16:01:40 UTC

NP-MRD ID

NP0137643

Secondary Accession Numbers

None

Natural Product Identification

Common Name

25-Anhydroalisol F

Description

25-Anhydroalisol F belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 25-Anhydroalisol F is found in Alisma plantago-aquatica. 25-Anhydroalisol F was first documented in 2016 (PMID: 27615692). Based on a literature review very few articles have been published on 25-Anhydroalisol F (PMID: 28594379).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305312218012D          

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  7 41  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652305312218012D          

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    6.2179   -5.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6242   -5.1160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9603   -5.8694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1398   -5.7838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3192   -5.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9831   -4.9448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4987   -5.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1625   -4.8591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1632   -5.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5499   -5.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8351   -4.9997    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2216   -4.4481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0507   -5.2553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  7  2  1  6  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  1  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  1  0  0  0
 16 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 19 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 14 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 13 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
  7 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0137643

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@](O)(C(C)=C)[C@]1([H])C[C@@]([H])(C)C2=C3C[C@]([H])(O)[C@@]4([H])[C@@]5(C)CCC(=O)C(C)(C)[C@]5([H])CC[C@]4(C)[C@@]3(C)C[C@]2([H])O1

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O4/c1-16(2)25(33)20-13-17(3)24-18-14-19(31)26-28(6)11-10-23(32)27(4,5)22(28)9-12-29(26,7)30(18,8)15-21(24)34-20/h17,19-22,25-26,31,33H,1,9-15H2,2-8H3/t17-,19+,20+,21+,22+,25+,26+,28+,29+,30+/m1/s1

> <INCHI_KEY>
MRBFVJVQQIVGMY-CDJAXXMBSA-N

> <FORMULA>
C30H46O4

> <MOLECULAR_WEIGHT>
470.694

> <EXACT_MASS>
470.339609961

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
55.66898364774088

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4S,6S,8R,12S,13S,14S,19R)-12-hydroxy-6-[(1S)-1-hydroxy-2-methylprop-2-en-1-yl]-1,2,8,14,18,18-hexamethyl-5-oxapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{14,19}]henicos-9-en-17-one

> <JCHEM_LOGP>
4.644546931333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.93744400689444

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.637290415801214

> <JCHEM_PKA_STRONGEST_BASIC>
-0.33932461371323497

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
135.1248

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4S,6S,8R,12S,13S,14S,19R)-12-hydroxy-6-[(1S)-1-hydroxy-2-methylprop-2-en-1-yl]-1,2,8,14,18,18-hexamethyl-5-oxapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{14,19}]henicos-9-en-17-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 31-MAY-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-MAY-22         0                                  
HETATM    1  H   UNK     0      -2.113  -9.734   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      -0.648  -9.257   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.967 -10.764   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.794  -8.228   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.258  -8.705   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.474  -6.721   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.816  -8.780   0.000  0.00  0.00           C+0
HETATM    8  H   UNK     0       0.497 -10.287   0.000  0.00  0.00           H+0
HETATM    9  C   UNK     0       1.135  -7.274   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.599  -6.797   0.000  0.00  0.00           C+0
HETATM   11  H   UNK     0       4.064  -6.320   0.000  0.00  0.00           H+0
HETATM   12  C   UNK     0       2.918  -5.290   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.744  -7.826   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.276  -7.664   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.180  -6.417   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.712  -6.577   0.000  0.00  0.00           C+0
HETATM   17  H   UNK     0       6.808  -7.824   0.000  0.00  0.00           H+0
HETATM   18  O   UNK     0       8.616  -5.331   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.339  -7.984   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0       8.967  -9.390   0.000  0.00  0.00           H+0
HETATM   21  C   UNK     0       9.871  -8.143   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.244  -6.737   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.775  -6.897   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.307  -7.057   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.934  -8.463   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      14.466  -8.623   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      12.030  -9.710   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.415 -10.384   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.607 -11.190   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.498  -9.550   0.000  0.00  0.00           C+0
HETATM   31  H   UNK     0      11.126 -10.956   0.000  0.00  0.00           H+0
HETATM   32  C   UNK     0       9.594 -10.796   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.063 -10.637   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.435  -9.230   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.531 -10.477   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.903  -9.070   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.905 -10.610   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.760 -10.102   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.425  -9.333   0.000  0.00  0.00           C+0
HETATM   40  H   UNK     0       2.280  -8.303   0.000  0.00  0.00           H+0
HETATM   41  O   UNK     0       1.961  -9.810   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    7                                             
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    2    8    9   41                                             
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10   14   39                                                  
CONECT   14   13   15   36                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16   20   21   34                                             
CONECT   20   19                                                            
CONECT   21   19   22   23   30                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27   21   31   32                                             
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   19   35   36                                             
CONECT   35   34                                                            
CONECT   36   34   14   37   38                                             
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   13   40   41                                             
CONECT   40   39                                                            
CONECT   41   39    7                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₆O₄

Average Mass

470.6940 Da

Monoisotopic Mass

470.33961 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

1114895-01-0

SMILES

[H][C@](O)(C(C)=C)[C@]1([H])C[C@@]([H])(C)C2=C3C[C@]([H])(O)[C@@]4([H])[C@@]5(C)CCC(=O)C(C)(C)[C@]5([H])CC[C@]4(C)[C@@]3(C)C[C@]2([H])O1

InChI Identifier

InChI=1S/C30H46O4/c1-16(2)25(33)20-13-17(3)24-18-14-19(31)26-28(6)11-10-23(32)27(4,5)22(28)9-12-29(26,7)30(18,8)15-21(24)34-20/h17,19-22,25-26,31,33H,1,9-15H2,2-8H3/t17-,19+,20+,21+,22+,25+,26+,28+,29+,30+/m1/s1

InChI Key

MRBFVJVQQIVGMY-CDJAXXMBSA-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
Alisma plantago-aquatica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
24-hydroxysteroid
3-oxosteroid
Hydroxysteroid
Oxosteroid
11-beta-hydroxysteroid
11-hydroxysteroid
3-oxo-5-alpha-steroid
Steroid
Oxane
Cyclic alcohol
Secondary alcohol
Cyclic ketone
Ketone
Oxacycle
Organoheterocyclic compound
Dialkyl ether
Ether
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organooxygen compound
Organic oxide
Carbonyl group
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

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

57620933

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102004739

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Bi X, Wang P, Ma Q, Han L, Wang X, Mu Y, Guan P, Qu X, Wang Z, Huang X: Anti-Inflammatory Activities and Liver Protection of Alisol F and 25-Anhydroalisol F through the Inhibition of MAPK, STAT3, and NF-kappaB Activation In Vitro and In Vivo. Molecules. 2017 Jun 8;22(6). pii: molecules22060951. doi: 10.3390/molecules22060951. [PubMed:28594379 ]
Ma Q, Han L, Bi X, Wang X, Mu Y, Guan P, Li L, Huang X: Structures and biological activities of the triterpenoids and sesquiterpenoids from Alisma orientale. Phytochemistry. 2016 Nov;131:150-157. doi: 10.1016/j.phytochem.2016.08.015. Epub 2016 Sep 9. [PubMed:27615692 ]

Showing NP-Card for 25-Anhydroalisol F (NP0137643)

MOL for NP0137643 (25-Anhydroalisol F)

3D MOL for NP0137643 (25-Anhydroalisol F)

3D SDF for NP0137643 (25-Anhydroalisol F)

3D-SDF for NP0137643 (25-Anhydroalisol F)

PDB for NP0137643 (25-Anhydroalisol F)

3D PDB for NP0137643 (25-Anhydroalisol F)

SMILES for NP0137643 (25-Anhydroalisol F)

INCHI for NP0137643 (25-Anhydroalisol F)

Structure for NP0137643 (25-Anhydroalisol F)

3D Structure for NP0137643 (25-Anhydroalisol F)