NP-MRD: Showing NP-Card for Convallamarogenin (NP0052110)

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Record Information

Version

2.0

Created at

2022-04-27 23:16:57 UTC

Updated at

2022-04-27 23:16:57 UTC

NP-MRD ID

NP0052110

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Convallamarogenin

Description

(1'S,2R,2'S,4'S,7'S,8'R,9'S,12'S,13'S,14'R,16'R,18'R)-7',9',13'-trimethyl-5-methylidene-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosane]-14',16'-diol belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Convallamarogenin is found in Convallaria majalis , Reineckia carnes and Rohdea japonica. Based on a literature review very few articles have been published on (1'S,2R,2'S,4'S,7'S,8'R,9'S,12'S,13'S,14'R,16'R,18'R)-7',9',13'-trimethyl-5-methylidene-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosane]-14',16'-diol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282201162D          

 31 36  0  0  1  0            999 V2000
    7.0487    4.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652304282201162D          

 31 36  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
NP0052110

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@]23C)O[C@]11CCC(=C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h16-24,28-29H,1,5-14H2,2-4H3/t16-,17+,18+,19+,20-,21-,22-,23+,24-,25-,26-,27+/m0/s1

> <INCHI_KEY>
XLHFBXMTUNORSV-ZENYHQJXSA-N

> <FORMULA>
C27H42O4

> <MOLECULAR_WEIGHT>
430.629

> <EXACT_MASS>
430.308309832

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
51.05518705052168

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'S,2R,2'S,4'S,7'S,8'R,9'S,12'S,13'S,14'R,16'R,18'R)-7',9',13'-trimethyl-5-methylidene-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-14',16'-diol

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
3.7595877813333334

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.374421973880075

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.504215441737195

> <JCHEM_PKA_STRONGEST_BASIC>
-2.725746678503633

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
120.58829999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'S,2R,2'S,4'S,7'S,8'R,9'S,12'S,13'S,14'R,16'R,18'R)-7',9',13'-trimethyl-5-methylidene-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-14',16'-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      13.158   9.072   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.849   7.696   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.003   6.409   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.465   6.499   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.774   7.875   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.620   9.161   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      10.929  10.538   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       9.237   7.964   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.390   6.678   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.082   5.301   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.619   5.212   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.853   6.767   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.162   8.143   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.008   9.430   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.545   9.340   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.639   7.911   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.390   6.391   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.758   5.684   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.867   6.159   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.176   7.536   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.271   8.618   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.039  10.141   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.200   6.344   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.320   6.594   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.863   8.035   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.383   8.285   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.113   9.226   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.632   8.976   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.330   9.440   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.083   9.251   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      15.386   7.606   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   31                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6    8   30                                             
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5    9   15                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10    4                                                       
CONECT   12    9   13   18                                                  
CONECT   13   12   14   16   29                                             
CONECT   14   13   15                                                       
CONECT   15   14    8                                                       
CONECT   16   13   17   21                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   12                                                       
CONECT   19   17   20                                                       
CONECT   20   19   21   23   28                                             
CONECT   21   20   16   22                                                  
CONECT   22   21                                                            
CONECT   23   20   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   20                                                       
CONECT   29   13                                                            
CONECT   30    5                                                            
CONECT   31    2                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   72    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₄₂O₄

Average Mass

430.6290 Da

Monoisotopic Mass

430.30831 Da

IUPAC Name

(1'S,2R,2'S,4'S,7'S,8'R,9'S,12'S,13'S,14'R,16'R,18'R)-7',9',13'-trimethyl-5-methylidene-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-14',16'-diol

Traditional Name

(1'S,2R,2'S,4'S,7'S,8'R,9'S,12'S,13'S,14'R,16'R,18'R)-7',9',13'-trimethyl-5-methylidene-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-14',16'-diol

CAS Registry Number

Not Available

SMILES

C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@]23C)O[C@]11CCC(=C)CO1

InChI Identifier

InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h16-24,28-29H,1,5-14H2,2-4H3/t16-,17+,18+,19+,20-,21-,22-,23+,24-,25-,26-,27+/m0/s1

InChI Key

XLHFBXMTUNORSV-ZENYHQJXSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Convallaria majalis	Plant	KNApSAcK
Reineckia carnes	-	KNApSAcK
Rohdea japonica	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
Spirostane skeleton
3-hydroxysteroid
Hydroxysteroid
1-hydroxysteroid
3-beta-hydroxysteroid
Steroid
Ketal
Oxane
Tetrahydrofuran
Cyclic alcohol
Secondary alcohol
Oxacycle
Acetal
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

triterpenoid (CHEBI:3863 )
spirostan (C08891 )

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	2.63	ALOGPS
logP	3.76	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	14.5	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	58.92 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	120.59 m³·mol⁻¹	ChemAxon
Polarizability	51.06 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	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

C00003568

Chemspider ID

390457

KEGG Compound ID

C08891

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

441881

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

rw1813411

References

General References

Not Available

Showing NP-Card for Convallamarogenin (NP0052110)

MOL for NP0052110 (Convallamarogenin)

3D MOL for NP0052110 (Convallamarogenin)

3D SDF for NP0052110 (Convallamarogenin)

3D-SDF for NP0052110 (Convallamarogenin)

PDB for NP0052110 (Convallamarogenin)

3D PDB for NP0052110 (Convallamarogenin)

SMILES for NP0052110 (Convallamarogenin)

INCHI for NP0052110 (Convallamarogenin)

Structure for NP0052110 (Convallamarogenin)

3D Structure for NP0052110 (Convallamarogenin)