NP-MRD: Showing NP-Card for 11-Deoxyalisol B (NP0137779)

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Record Information

Version

2.0

Created at

2022-05-31 16:33:12 UTC

Updated at

2022-05-31 16:33:13 UTC

NP-MRD ID

NP0137779

Secondary Accession Numbers

None

Natural Product Identification

Common Name

11-Deoxyalisol B

Description

11-Deoxyalisol B belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 11-Deoxyalisol B is found in Alisma plantago-aquatica. Based on a literature review very few articles have been published on 11-Deoxyalisol B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305312218332D          

 38 42  0  0  1  0            999 V2000
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    0.4185   -1.9676    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.5942   -0.6649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3737   -2.0483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 14 38  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652305312218332D          

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    3.1221   -4.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418   -3.5132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3100   -4.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297   -3.3680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9702   -4.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784   -3.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955   -3.4114    0.0000 C   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
  5  6  1  6  0  0  0
  5  7  1  6  0  0  0
  8  5  1  1  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 20 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 18 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 15 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 14 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0137779

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@](C)(C[C@]([H])(O)[C@@]1([H])OC1(C)C)C1=C2CC[C@@]3([H])[C@@]4(C)CCC(=O)C(C)(C)[C@]4([H])CC[C@]3(C)[C@@]2(C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O3/c1-18(17-21(31)25-27(4,5)33-25)19-11-15-29(7)20(19)9-10-23-28(6)14-13-24(32)26(2,3)22(28)12-16-30(23,29)8/h18,21-23,25,31H,9-17H2,1-8H3/t18-,21+,22+,23+,25-,28+,29+,30+/m1/s1

> <INCHI_KEY>
FRARORPBMYOKKW-DNRQRXMOSA-N

> <FORMULA>
C30H48O3

> <MOLECULAR_WEIGHT>
456.711

> <EXACT_MASS>
456.360345406

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
55.29092038606914

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,7R,10S,11R)-14-[(2R,4S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-14-en-5-one

> <JCHEM_LOGP>
6.216561381333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.961897887256796

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.088279689529337

> <JCHEM_PKA_STRONGEST_BASIC>
-3.197586209675821

> <JCHEM_POLAR_SURFACE_AREA>
49.83

> <JCHEM_REFRACTIVITY>
133.9214

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,7R,10S,11R)-14-[(2R,4S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-14-en-5-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      -0.164  -2.457   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       0.781  -3.673   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.362  -2.246   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.744  -3.883   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.690  -2.668   0.000  0.00  0.00           C+0
HETATM    6  H   UNK     0      -2.270  -4.094   0.000  0.00  0.00           H+0
HETATM    7  O   UNK     0      -1.109  -1.241   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.215  -2.878   0.000  0.00  0.00           C+0
HETATM    9  H   UNK     0      -3.024  -1.350   0.000  0.00  0.00           H+0
HETATM   10  O   UNK     0      -4.431  -3.823   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -4.642  -2.298   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.113  -1.844   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.718  -0.760   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.726  -4.889   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.266  -4.839   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.258  -3.661   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.774  -3.932   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.297  -5.381   0.000  0.00  0.00           C+0
HETATM   19  H   UNK     0       6.821  -6.829   0.000  0.00  0.00           H+0
HETATM   20  C   UNK     0       7.813  -5.652   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.290  -4.203   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.806  -4.474   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.322  -4.746   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.845  -6.194   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      12.361  -6.465   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       9.853  -7.371   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.184  -8.144   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.322  -8.817   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.337  -7.100   0.000  0.00  0.00           C+0
HETATM   30  H   UNK     0       8.860  -8.549   0.000  0.00  0.00           H+0
HETATM   31  C   UNK     0       7.344  -8.277   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.828  -8.006   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.305  -6.558   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.312  -7.735   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.789  -6.287   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.678  -7.823   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.573  -7.232   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.298  -6.368   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   14                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10    8   12   13                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    2   15   38                                                  
CONECT   15   14   16   35                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   33                                             
CONECT   19   18                                                            
CONECT   20   18   21   22   29                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26   20   30   31                                             
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   18   34   35                                             
CONECT   34   33                                                            
CONECT   35   33   15   36   37                                             
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   14                                                       
MASTER        0    0    0    0    0    0    0    0   38    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₈O₃

Average Mass

456.7110 Da

Monoisotopic Mass

456.36035 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

155073-73-7

SMILES

[H][C@@](C)(C[C@]([H])(O)[C@@]1([H])OC1(C)C)C1=C2CC[C@@]3([H])[C@@]4(C)CCC(=O)C(C)(C)[C@]4([H])CC[C@]3(C)[C@@]2(C)CC1

InChI Identifier

InChI=1S/C30H48O3/c1-18(17-21(31)25-27(4,5)33-25)19-11-15-29(7)20(19)9-10-23-28(6)14-13-24(32)26(2,3)22(28)12-16-30(23,29)8/h18,21-23,25,31H,9-17H2,1-8H3/t18-,21+,22+,23+,25-,28+,29+,30+/m1/s1

InChI Key

FRARORPBMYOKKW-DNRQRXMOSA-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
23-hydroxysteroid
3-oxosteroid
Hydroxysteroid
Oxosteroid
3-oxo-5-alpha-steroid
Steroid
Ketone
Secondary alcohol
Cyclic ketone
Oxacycle
Ether
Oxirane
Dialkyl ether
Organoheterocyclic compound
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
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

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

57620935

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101661274

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 11-Deoxyalisol B (NP0137779)

MOL for NP0137779 (11-Deoxyalisol B)

3D MOL for NP0137779 (11-Deoxyalisol B)

3D SDF for NP0137779 (11-Deoxyalisol B)

3D-SDF for NP0137779 (11-Deoxyalisol B)

PDB for NP0137779 (11-Deoxyalisol B)

3D PDB for NP0137779 (11-Deoxyalisol B)

SMILES for NP0137779 (11-Deoxyalisol B)

INCHI for NP0137779 (11-Deoxyalisol B)

Structure for NP0137779 (11-Deoxyalisol B)

3D Structure for NP0137779 (11-Deoxyalisol B)