NP-MRD: Showing NP-Card for (1s,3'r,3as,5ar,6s,7s,9as,11as)-7-hydroxy-6-(hydroxymethyl)-3',3a,6,9a,11a-pentamethyl-2,3,4,5,5a,7,8,9,10,11-decahydrospiro[cyclopenta[a]phenanthrene-1,2'-oxolan]-5'-one (NP0210337)

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Record Information

Version

2.0

Created at

2022-09-05 08:05:45 UTC

Updated at

2022-09-05 08:05:45 UTC

NP-MRD ID

NP0210337

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,3'r,3as,5ar,6s,7s,9as,11as)-7-hydroxy-6-(hydroxymethyl)-3',3a,6,9a,11a-pentamethyl-2,3,4,5,5a,7,8,9,10,11-decahydrospiro[cyclopenta[a]phenanthrene-1,2'-oxolan]-5'-one

Description

(2S,2'S,3R,5'S,6'S,7'R,11'S,15'S)-5'-hydroxy-6'-(hydroxymethyl)-2',3,6',11',15'-pentamethylspiro[oxolane-2,14'-tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan]-1'(10')-en-5-one belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on (2S,2'S,3R,5'S,6'S,7'R,11'S,15'S)-5'-hydroxy-6'-(hydroxymethyl)-2',3,6',11',15'-pentamethylspiro[oxolane-2,14'-tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan]-1'(10')-en-5-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052210052D          

 30 34  0  0  1  0            999 V2000
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    4.8353    1.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5501    1.3111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1668    2.0416    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


  Mrv1652309052210052D          

 30 34  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
NP0210337

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1CC(=O)O[C@@]11CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@](C)(CO)[C@@H]1CC3

> <INCHI_IDENTIFIER>
InChI=1S/C26H40O4/c1-16-14-21(29)30-26(16)13-12-24(4)18-6-7-19-22(2,17(18)8-11-25(24,26)5)10-9-20(28)23(19,3)15-27/h16,19-20,27-28H,6-15H2,1-5H3/t16-,19-,20+,22-,23-,24+,25+,26+/m1/s1

> <INCHI_KEY>
LFRYQVAXMYFDHT-ZOGDYYMBSA-N

> <FORMULA>
C26H40O4

> <MOLECULAR_WEIGHT>
416.602

> <EXACT_MASS>
416.292659768

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
48.318968288969195

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,2'S,3R,5'S,6'S,7'R,11'S,15'S)-5'-hydroxy-6'-(hydroxymethyl)-2',3,6',11',15'-pentamethylspiro[oxolane-2,14'-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan]-1'(10')-en-5-one

> <JCHEM_LOGP>
3.473639079

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.269638299428756

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.485017850333932

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7856829125421116

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
116.74209999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S,2'S,3R,5'S,6'S,7'R,11'S,15'S)-5'-hydroxy-6'-(hydroxymethyl)-2',3,6',11',15'-pentamethylspiro[oxolane-2,14'-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan]-1'(10')-en-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      10.981   3.443   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.446   1.999   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.300   0.717   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.346  -0.491   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      10.762  -1.974   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       8.901   0.043   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       8.964   1.582   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.026   3.121   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.582   3.656   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.627   2.447   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.911   3.811   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.090   2.348   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.407   0.968   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.261  -0.314   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.798  -0.215   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.481   1.166   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.050  -0.265   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.870   0.869   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.725  -0.412   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.188  -0.511   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.651  -0.610   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.203   0.671   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.740   0.572   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.480   2.051   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.649   3.582   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.998   2.484   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -1.363   3.980   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.016   2.150   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.699   3.531   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.236   3.630   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    2    8   16                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   16                                             
CONECT   11   10                                                            
CONECT   12   10   13   30                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   10    7   17                                             
CONECT   17   16                                                            
CONECT   18   13   19   20   28                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26   28                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26                                                            
CONECT   28   24   18   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   12                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₄₀O₄

Average Mass

416.6020 Da

Monoisotopic Mass

416.29266 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@H]1CC(=O)O[C@@]11CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@](C)(CO)[C@@H]1CC3

InChI Identifier

InChI=1S/C26H40O4/c1-16-14-21(29)30-26(16)13-12-24(4)18-6-7-19-22(2,17(18)8-11-25(24,26)5)10-9-20(28)23(19,3)15-27/h16,19-20,27-28H,6-15H2,1-5H3/t16-,19-,20+,22-,23-,24+,25+,26+/m1/s1

InChI Key

LFRYQVAXMYFDHT-ZOGDYYMBSA-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

Not Available

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
Steroid lactone
3-hydroxysteroid
14-alpha-methylsteroid
Hydroxysteroid
3-beta-hydroxysteroid
Steroid
Gamma butyrolactone
Cyclic alcohol
Tetrahydrofuran
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organoheterocyclic compound
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
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

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

162869981

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,3'r,3as,5ar,6s,7s,9as,11as)-7-hydroxy-6-(hydroxymethyl)-3',3a,6,9a,11a-pentamethyl-2,3,4,5,5a,7,8,9,10,11-decahydrospiro[cyclopenta[a]phenanthrene-1,2'-oxolan]-5'-one (NP0210337)

MOL for NP0210337 ((1s,3'r,3as,5ar,6s,7s,9as,11as)-7-hydroxy-6-(hydroxymethyl)-3',3a,6,9a,11a-pentamethyl-2,3,4,5,5a,7,8,9,10,11-decahydrospiro[cyclopenta[a]phenanthrene-1,2'-oxolan]-5'-one)

3D MOL for NP0210337 ((1s,3'r,3as,5ar,6s,7s,9as,11as)-7-hydroxy-6-(hydroxymethyl)-3',3a,6,9a,11a-pentamethyl-2,3,4,5,5a,7,8,9,10,11-decahydrospiro[cyclopenta[a]phenanthrene-1,2'-oxolan]-5'-one)

3D SDF for NP0210337 ((1s,3'r,3as,5ar,6s,7s,9as,11as)-7-hydroxy-6-(hydroxymethyl)-3',3a,6,9a,11a-pentamethyl-2,3,4,5,5a,7,8,9,10,11-decahydrospiro[cyclopenta[a]phenanthrene-1,2'-oxolan]-5'-one)

3D-SDF for NP0210337 ((1s,3'r,3as,5ar,6s,7s,9as,11as)-7-hydroxy-6-(hydroxymethyl)-3',3a,6,9a,11a-pentamethyl-2,3,4,5,5a,7,8,9,10,11-decahydrospiro[cyclopenta[a]phenanthrene-1,2'-oxolan]-5'-one)

PDB for NP0210337 ((1s,3'r,3as,5ar,6s,7s,9as,11as)-7-hydroxy-6-(hydroxymethyl)-3',3a,6,9a,11a-pentamethyl-2,3,4,5,5a,7,8,9,10,11-decahydrospiro[cyclopenta[a]phenanthrene-1,2'-oxolan]-5'-one)

3D PDB for NP0210337 ((1s,3'r,3as,5ar,6s,7s,9as,11as)-7-hydroxy-6-(hydroxymethyl)-3',3a,6,9a,11a-pentamethyl-2,3,4,5,5a,7,8,9,10,11-decahydrospiro[cyclopenta[a]phenanthrene-1,2'-oxolan]-5'-one)

SMILES for NP0210337 ((1s,3'r,3as,5ar,6s,7s,9as,11as)-7-hydroxy-6-(hydroxymethyl)-3',3a,6,9a,11a-pentamethyl-2,3,4,5,5a,7,8,9,10,11-decahydrospiro[cyclopenta[a]phenanthrene-1,2'-oxolan]-5'-one)

INCHI for NP0210337 ((1s,3'r,3as,5ar,6s,7s,9as,11as)-7-hydroxy-6-(hydroxymethyl)-3',3a,6,9a,11a-pentamethyl-2,3,4,5,5a,7,8,9,10,11-decahydrospiro[cyclopenta[a]phenanthrene-1,2'-oxolan]-5'-one)

Structure for NP0210337 ((1s,3'r,3as,5ar,6s,7s,9as,11as)-7-hydroxy-6-(hydroxymethyl)-3',3a,6,9a,11a-pentamethyl-2,3,4,5,5a,7,8,9,10,11-decahydrospiro[cyclopenta[a]phenanthrene-1,2'-oxolan]-5'-one)

3D Structure for NP0210337 ((1s,3'r,3as,5ar,6s,7s,9as,11as)-7-hydroxy-6-(hydroxymethyl)-3',3a,6,9a,11a-pentamethyl-2,3,4,5,5a,7,8,9,10,11-decahydrospiro[cyclopenta[a]phenanthrene-1,2'-oxolan]-5'-one)