NP-MRD: Showing NP-Card for (3s,4r,12r,13s,17r,20s)-18-[(2s,3r,4s)-3,4-dimethyl-5-oxooxolan-2-yl]-13,17-dihydroxy-4,17-dimethyl-19,21-dioxahexacyclo[11.6.1.1¹,¹⁵.0³,¹².0⁴,⁹.0¹⁶,²⁰]henicosa-6,9-dien-5-one (NP0190345)

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Record Information

Version

2.0

Created at

2022-09-04 06:59:32 UTC

Updated at

2022-09-04 06:59:32 UTC

NP-MRD ID

NP0190345

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,4r,12r,13s,17r,20s)-18-[(2s,3r,4s)-3,4-dimethyl-5-oxooxolan-2-yl]-13,17-dihydroxy-4,17-dimethyl-19,21-dioxahexacyclo[11.6.1.1¹,¹⁵.0³,¹².0⁴,⁹.0¹⁶,²⁰]henicosa-6,9-dien-5-one

Description

Subtrifloralactone C belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. (3s,4r,12r,13s,17r,20s)-18-[(2s,3r,4s)-3,4-dimethyl-5-oxooxolan-2-yl]-13,17-dihydroxy-4,17-dimethyl-19,21-dioxahexacyclo[11.6.1.1¹,¹⁵.0³,¹².0⁴,⁹.0¹⁶,²⁰]henicosa-6,9-dien-5-one is found in Deprea subtriflora. Based on a literature review very few articles have been published on Subtrifloralactone C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042208592D          

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M  END

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M  END


  Mrv1652309042208592D          

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 30 31  1  6  0  0  0
 30 32  1  1  0  0  0
  6 33  1  0  0  0  0
  2 33  1  0  0  0  0
 33 34  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0190345

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1[C@H](C)C(=O)O[C@@H]1C1OC23C[C@H]4[C@@H](CC=C5CC=CC(=O)[C@]45C)[C@@]4(O)CC(O2)C([C@H]34)[C@@]1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C27H34O7/c1-12-13(2)23(29)32-20(12)22-25(4,30)19-17-11-26(31)15-9-8-14-6-5-7-18(28)24(14,3)16(15)10-27(33-17,34-22)21(19)26/h5,7-8,12-13,15-17,19-22,30-31H,6,9-11H2,1-4H3/t12-,13+,15-,16+,17?,19?,20+,21+,22?,24+,25-,26+,27?/m1/s1

> <INCHI_KEY>
YIHXRNSBYZFMDW-ZAUXHTMKSA-N

> <FORMULA>
C27H34O7

> <MOLECULAR_WEIGHT>
470.562

> <EXACT_MASS>
470.230453435

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
50.33920507338841

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,4R,12R,13S,17R,20S)-18-[(2S,3R,4S)-3,4-dimethyl-5-oxooxolan-2-yl]-13,17-dihydroxy-4,17-dimethyl-19,21-dioxahexacyclo[11.6.1.1^{1,15}.0^{3,12}.0^{4,9}.0^{16,20}]henicosa-6,9-dien-5-one

> <JCHEM_LOGP>
2.118031452

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.205304009802294

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.49853447148772

> <JCHEM_PKA_STRONGEST_BASIC>
-3.210267710593566

> <JCHEM_POLAR_SURFACE_AREA>
102.29

> <JCHEM_REFRACTIVITY>
122.31079999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4R,12R,13S,17R,20S)-18-[(2S,3R,4S)-3,4-dimethyl-5-oxooxolan-2-yl]-13,17-dihydroxy-4,17-dimethyl-19,21-dioxahexacyclo[11.6.1.1^{1,15}.0^{3,12}.0^{4,9}.0^{16,20}]henicosa-6,9-dien-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.574   9.173   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.396   8.182   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.099   8.553   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.677   9.980   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       1.913   7.246   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.922   6.067   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.293   4.573   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.768   4.109   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.585   2.474   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.307   2.624   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.314   1.372   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.666  -0.025   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.552  -1.285   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.086  -1.147   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.734   0.250   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.267   0.387   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.915   1.784   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.029   3.044   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.495   2.906   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.609   4.166   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.848   1.509   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.962   2.769   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.082  -0.074   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.455  -1.568   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.718  -0.749   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.694   0.451   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.372   1.845   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.072   2.117   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.475   1.347   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.217   3.485   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.194   2.868   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.024   4.396   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.505   6.646   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.812   5.831   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   33                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   33                                                  
CONECT    7    6    8   30                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   27   29                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   21                                                  
CONECT   12   11   13   23                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   15   11   22                                             
CONECT   22   21                                                            
CONECT   23   12   24   25   29                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26    9                                                       
CONECT   28   26   29   30                                                  
CONECT   29   28    9   23                                                  
CONECT   30   28    7   31   32                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33    6    2   34                                                  
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   80    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₃₄O₇

Average Mass

470.5620 Da

Monoisotopic Mass

470.23045 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@H]1[C@H](C)C(=O)O[C@@H]1C1OC23C[C@H]4[C@@H](CC=C5CC=CC(=O)[C@]45C)[C@@]4(O)CC(O2)C([C@H]34)[C@@]1(C)O

InChI Identifier

InChI=1S/C27H34O7/c1-12-13(2)23(29)32-20(12)22-25(4,30)19-17-11-26(31)15-9-8-14-6-5-7-18(28)24(14,3)16(15)10-27(33-17,34-22)21(19)26/h5,7-8,12-13,15-17,19-22,30-31H,6,9-11H2,1-4H3/t12-,13+,15-,16+,17?,19?,20+,21+,22?,24+,25-,26+,27?/m1/s1

InChI Key

YIHXRNSBYZFMDW-ZAUXHTMKSA-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
Deprea subtriflora	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Steroidal glycoside
Prostaglandin skeleton
Steroid lactone
20-hydroxysteroid
Eicosanoid
Oxosteroid
1-oxosteroid
Hydroxysteroid
14-hydroxysteroid
Naphthopyran
Naphthofuran
Iridoid-skeleton
Glycosyl compound
C-glycosyl compound
Naphthalene
Ketal
Cyclohexenone
Dioxepane
1,3-dioxepane
Fatty acyl
Pyran
Oxane
Gamma butyrolactone
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen 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

101236927

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3s,4r,12r,13s,17r,20s)-18-[(2s,3r,4s)-3,4-dimethyl-5-oxooxolan-2-yl]-13,17-dihydroxy-4,17-dimethyl-19,21-dioxahexacyclo[11.6.1.1¹,¹⁵.0³,¹².0⁴,⁹.0¹⁶,²⁰]henicosa-6,9-dien-5-one (NP0190345)

MOL for NP0190345 ((3s,4r,12r,13s,17r,20s)-18-[(2s,3r,4s)-3,4-dimethyl-5-oxooxolan-2-yl]-13,17-dihydroxy-4,17-dimethyl-19,21-dioxahexacyclo[11.6.1.1¹,¹⁵.0³,¹².0⁴,⁹.0¹⁶,²⁰]henicosa-6,9-dien-5-one)

3D MOL for NP0190345 ((3s,4r,12r,13s,17r,20s)-18-[(2s,3r,4s)-3,4-dimethyl-5-oxooxolan-2-yl]-13,17-dihydroxy-4,17-dimethyl-19,21-dioxahexacyclo[11.6.1.1¹,¹⁵.0³,¹².0⁴,⁹.0¹⁶,²⁰]henicosa-6,9-dien-5-one)

3D SDF for NP0190345 ((3s,4r,12r,13s,17r,20s)-18-[(2s,3r,4s)-3,4-dimethyl-5-oxooxolan-2-yl]-13,17-dihydroxy-4,17-dimethyl-19,21-dioxahexacyclo[11.6.1.1¹,¹⁵.0³,¹².0⁴,⁹.0¹⁶,²⁰]henicosa-6,9-dien-5-one)

3D-SDF for NP0190345 ((3s,4r,12r,13s,17r,20s)-18-[(2s,3r,4s)-3,4-dimethyl-5-oxooxolan-2-yl]-13,17-dihydroxy-4,17-dimethyl-19,21-dioxahexacyclo[11.6.1.1¹,¹⁵.0³,¹².0⁴,⁹.0¹⁶,²⁰]henicosa-6,9-dien-5-one)

PDB for NP0190345 ((3s,4r,12r,13s,17r,20s)-18-[(2s,3r,4s)-3,4-dimethyl-5-oxooxolan-2-yl]-13,17-dihydroxy-4,17-dimethyl-19,21-dioxahexacyclo[11.6.1.1¹,¹⁵.0³,¹².0⁴,⁹.0¹⁶,²⁰]henicosa-6,9-dien-5-one)

3D PDB for NP0190345 ((3s,4r,12r,13s,17r,20s)-18-[(2s,3r,4s)-3,4-dimethyl-5-oxooxolan-2-yl]-13,17-dihydroxy-4,17-dimethyl-19,21-dioxahexacyclo[11.6.1.1¹,¹⁵.0³,¹².0⁴,⁹.0¹⁶,²⁰]henicosa-6,9-dien-5-one)

SMILES for NP0190345 ((3s,4r,12r,13s,17r,20s)-18-[(2s,3r,4s)-3,4-dimethyl-5-oxooxolan-2-yl]-13,17-dihydroxy-4,17-dimethyl-19,21-dioxahexacyclo[11.6.1.1¹,¹⁵.0³,¹².0⁴,⁹.0¹⁶,²⁰]henicosa-6,9-dien-5-one)

INCHI for NP0190345 ((3s,4r,12r,13s,17r,20s)-18-[(2s,3r,4s)-3,4-dimethyl-5-oxooxolan-2-yl]-13,17-dihydroxy-4,17-dimethyl-19,21-dioxahexacyclo[11.6.1.1¹,¹⁵.0³,¹².0⁴,⁹.0¹⁶,²⁰]henicosa-6,9-dien-5-one)

Structure for NP0190345 ((3s,4r,12r,13s,17r,20s)-18-[(2s,3r,4s)-3,4-dimethyl-5-oxooxolan-2-yl]-13,17-dihydroxy-4,17-dimethyl-19,21-dioxahexacyclo[11.6.1.1¹,¹⁵.0³,¹².0⁴,⁹.0¹⁶,²⁰]henicosa-6,9-dien-5-one)

3D Structure for NP0190345 ((3s,4r,12r,13s,17r,20s)-18-[(2s,3r,4s)-3,4-dimethyl-5-oxooxolan-2-yl]-13,17-dihydroxy-4,17-dimethyl-19,21-dioxahexacyclo[11.6.1.1¹,¹⁵.0³,¹².0⁴,⁹.0¹⁶,²⁰]henicosa-6,9-dien-5-one)