NP-MRD: Showing NP-Card for 2,6-dihydroxy-7-{[5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-4b-methyl-2-(2-methylfuran-3-yl)-4,4a,5,6,7,8,10,10a-octahydro-3h-phenanthren-1-one (NP0201028)

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Record Information

Version

2.0

Created at

2022-09-04 20:00:03 UTC

Updated at

2022-09-04 20:00:03 UTC

NP-MRD ID

NP0201028

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,6-dihydroxy-7-{[5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-4b-methyl-2-(2-methylfuran-3-yl)-4,4a,5,6,7,8,10,10a-octahydro-3h-phenanthren-1-one

Description

2,6-Dihydroxy-7-{[5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-4b-methyl-2-(2-methylfuran-3-yl)-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydrophenanthren-1-one belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. 2,6-dihydroxy-7-{[5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-4b-methyl-2-(2-methylfuran-3-yl)-4,4a,5,6,7,8,10,10a-octahydro-3h-phenanthren-1-one is found in Vincetoxicum atratum and Vincetoxicum sublanceolatum. 2,6-Dihydroxy-7-{[5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-4b-methyl-2-(2-methylfuran-3-yl)-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydrophenanthren-1-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161519332D          

 55 61  0  0  0  0            999 V2000
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  8 10  1  0  0  0  0
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  7 13  1  0  0  0  0
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M  END

     RDKit          3D

117123  0  0  0  0  0  0  0  0999 V2000
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M  END


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M  END
> <DATABASE_ID>
NP0201028

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1CC(OC2C(C)OC(CC2OC)OC2C(C)OC(CC2OC)OC2CC3=CCC4C(CCC(O)(C5=C(C)OC=C5)C4=O)C3(C)CC2O)OC(C)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C41H62O14/c1-20-26(12-14-49-20)41(45)13-11-27-25(39(41)44)10-9-24-15-29(28(42)19-40(24,27)5)53-33-17-31(47-7)37(22(3)51-33)55-35-18-32(48-8)38(23(4)52-35)54-34-16-30(46-6)36(43)21(2)50-34/h9,12,14,21-23,25,27-38,42-43,45H,10-11,13,15-19H2,1-8H3

> <INCHI_KEY>
BKMTVEKXAQFBQB-UHFFFAOYSA-N

> <FORMULA>
C41H62O14

> <MOLECULAR_WEIGHT>
778.933

> <EXACT_MASS>
778.413956676

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
117

> <JCHEM_AVERAGE_POLARIZABILITY>
84.88441098843958

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6-dihydroxy-7-{[5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-4b-methyl-2-(2-methylfuran-3-yl)-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydrophenanthren-1-one

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
3.904594825666662

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.195559336693528

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.999384588949523

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7622142753665737

> <JCHEM_POLAR_SURFACE_AREA>
173.97

> <JCHEM_REFRACTIVITY>
195.68630000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-dihydroxy-7-{[5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-4b-methyl-2-(2-methylfuran-3-yl)-4,4a,5,6,7,8,10,10a-octahydro-3H-phenanthren-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0     -15.757 -13.543   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0     -14.987 -12.209   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0     -15.757 -10.876   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -14.987  -9.542   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -15.757  -8.208   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0     -14.987  -6.875   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0     -13.447  -6.875   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -12.677  -8.208   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -13.447  -9.542   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0     -11.137  -8.208   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0     -10.367  -6.875   0.000  0.00  0.00           C+0
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HETATM   13  C   UNK     0     -12.677  -5.541   0.000  0.00  0.00           C+0
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HETATM   15  C   UNK     0     -14.987  -4.207   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -8.827  -6.875   0.000  0.00  0.00           O+0
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HETATM   18  C   UNK     0      -8.827  -4.207   0.000  0.00  0.00           C+0
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HETATM   35  C   UNK     0       2.723  -0.206   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.493  -1.540   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.672  -0.550   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.723  -2.874   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       3.493  -4.207   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       4.672  -2.530   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.565  -4.066   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.993  -4.643   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       6.983  -3.463   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       6.167  -2.157   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.743  -0.729   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.127  -1.540   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.357  -0.206   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.897  -0.206   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -3.437  -0.206   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -4.207   1.127   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0     -17.297  -8.208   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0     -18.067  -9.542   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -19.607  -9.542   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -17.297 -10.876   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0     -18.067 -12.209   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   54                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   51                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12    7   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   11   17                                                       
CONECT   17   16   18   23                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   17   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   21   27                                                       
CONECT   27   26   28   49                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   46                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   38                                                  
CONECT   33   32   34   46                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38   40                                             
CONECT   37   36                                                            
CONECT   38   36   32   39                                                  
CONECT   39   38                                                            
CONECT   40   36   41   44                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   40   45                                                  
CONECT   45   44                                                            
CONECT   46   33   29   47   48                                             
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   27   50                                                  
CONECT   50   49                                                            
CONECT   51    5   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52    3   55                                                  
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  122    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₆₂O₁₄

Average Mass

778.9330 Da

Monoisotopic Mass

778.41396 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1CC(OC2C(C)OC(CC2OC)OC2C(C)OC(CC2OC)OC2CC3=CCC4C(CCC(O)(C5=C(C)OC=C5)C4=O)C3(C)CC2O)OC(C)C1O

InChI Identifier

InChI=1S/C41H62O14/c1-20-26(12-14-49-20)41(45)13-11-27-25(39(41)44)10-9-24-15-29(28(42)19-40(24,27)5)53-33-17-31(47-7)37(22(3)51-33)55-35-18-32(48-8)38(23(4)52-35)54-34-16-30(46-6)36(43)21(2)50-34/h9,12,14,21-23,25,27-38,42-43,45H,10-11,13,15-19H2,1-8H3

InChI Key

BKMTVEKXAQFBQB-UHFFFAOYSA-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
Vincetoxicum atratum	LOTUS Database	35616633
Vincetoxicum sublanceolatum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
Hydrophenanthrene
Phenanthrene
Glycosyl compound
O-glycosyl compound
Acyloin
Oxane
Cyclic alcohol
Heteroaromatic compound
Furan
Tertiary alcohol
Secondary alcohol
Ketone
Organoheterocyclic compound
Oxacycle
Ether
Dialkyl ether
Acetal
Hydrocarbon derivative
Carbonyl group
Alcohol
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	2.41	ALOGPS
logP	3.9	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	12	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	173.97 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	195.69 m³·mol⁻¹	ChemAxon
Polarizability	84.88 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73241674

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2,6-dihydroxy-7-{[5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-4b-methyl-2-(2-methylfuran-3-yl)-4,4a,5,6,7,8,10,10a-octahydro-3h-phenanthren-1-one (NP0201028)

MOL for NP0201028 (2,6-dihydroxy-7-{[5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-4b-methyl-2-(2-methylfuran-3-yl)-4,4a,5,6,7,8,10,10a-octahydro-3h-phenanthren-1-one)

3D MOL for NP0201028 (2,6-dihydroxy-7-{[5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-4b-methyl-2-(2-methylfuran-3-yl)-4,4a,5,6,7,8,10,10a-octahydro-3h-phenanthren-1-one)

3D SDF for NP0201028 (2,6-dihydroxy-7-{[5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-4b-methyl-2-(2-methylfuran-3-yl)-4,4a,5,6,7,8,10,10a-octahydro-3h-phenanthren-1-one)

3D-SDF for NP0201028 (2,6-dihydroxy-7-{[5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-4b-methyl-2-(2-methylfuran-3-yl)-4,4a,5,6,7,8,10,10a-octahydro-3h-phenanthren-1-one)

PDB for NP0201028 (2,6-dihydroxy-7-{[5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-4b-methyl-2-(2-methylfuran-3-yl)-4,4a,5,6,7,8,10,10a-octahydro-3h-phenanthren-1-one)

3D PDB for NP0201028 (2,6-dihydroxy-7-{[5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-4b-methyl-2-(2-methylfuran-3-yl)-4,4a,5,6,7,8,10,10a-octahydro-3h-phenanthren-1-one)

SMILES for NP0201028 (2,6-dihydroxy-7-{[5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-4b-methyl-2-(2-methylfuran-3-yl)-4,4a,5,6,7,8,10,10a-octahydro-3h-phenanthren-1-one)

INCHI for NP0201028 (2,6-dihydroxy-7-{[5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-4b-methyl-2-(2-methylfuran-3-yl)-4,4a,5,6,7,8,10,10a-octahydro-3h-phenanthren-1-one)

Structure for NP0201028 (2,6-dihydroxy-7-{[5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-4b-methyl-2-(2-methylfuran-3-yl)-4,4a,5,6,7,8,10,10a-octahydro-3h-phenanthren-1-one)

3D Structure for NP0201028 (2,6-dihydroxy-7-{[5-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4-methoxy-6-methyloxan-2-yl}oxy)-4-methoxy-6-methyloxan-2-yl]oxy}-4b-methyl-2-(2-methylfuran-3-yl)-4,4a,5,6,7,8,10,10a-octahydro-3h-phenanthren-1-one)