NP-MRD: Showing NP-Card for [(1s,2r,5r,6s,8r,10s,13s,14r)-2,13,14-trihydroxy-13-(hydroxymethyl)-10-methoxy-1-methyl-9,11-dioxatetracyclo[6.4.1.1⁶,¹⁰.0²,⁶]tetradecan-5-yl]methyl benzoate (NP0305135)

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Record Information

Version

2.0

Created at

2022-09-10 20:42:28 UTC

Updated at

2022-09-10 20:42:28 UTC

NP-MRD ID

NP0305135

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(1s,2r,5r,6s,8r,10s,13s,14r)-2,13,14-trihydroxy-13-(hydroxymethyl)-10-methoxy-1-methyl-9,11-dioxatetracyclo[6.4.1.1⁶,¹⁰.0²,⁶]tetradecan-5-yl]methyl benzoate

Description

Oligandriortholactone belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. [(1s,2r,5r,6s,8r,10s,13s,14r)-2,13,14-trihydroxy-13-(hydroxymethyl)-10-methoxy-1-methyl-9,11-dioxatetracyclo[6.4.1.1⁶,¹⁰.0²,⁶]tetradecan-5-yl]methyl benzoate is found in Illicium oligandrum. [(1s,2r,5r,6s,8r,10s,13s,14r)-2,13,14-trihydroxy-13-(hydroxymethyl)-10-methoxy-1-methyl-9,11-dioxatetracyclo[6.4.1.1⁶,¹⁰.0²,⁶]tetradecan-5-yl]methyl benzoate was first documented in 2009 (PMID: 19496609). Based on a literature review very few articles have been published on oligandriortholactone.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102222422D          

 32 36  0  0  1  0            999 V2000
    6.6442    2.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9906    1.4060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0693    1.1238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4493    0.2156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8886   -0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1128   -0.0560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8446   -0.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5464    0.6810    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5679    0.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0216   -0.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8015   -0.5616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6267    1.6322    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8196    1.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3432    1.2211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4935    1.3294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0586    2.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2291    2.2487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6860    1.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3 32  1  0  0  0  0
M  END

     RDKit          2D

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M  END


  Mrv1652309102222422D          

 32 36  0  0  1  0            999 V2000
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    5.9906    1.4060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0693    1.1238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0305135

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@]12O[C@@H]3C[C@]4([C@H](COC(=O)C5=CC=CC=C5)CC[C@]4(O)[C@](C)(CO1)[C@]3(O)CO)[C@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C23H30O9/c1-19-13-31-23(29-2)18(26)20(10-16(32-23)21(19,27)12-24)15(8-9-22(19,20)28)11-30-17(25)14-6-4-3-5-7-14/h3-7,15-16,18,24,26-28H,8-13H2,1-2H3/t15-,16+,18+,19+,20-,21-,22-,23-/m0/s1

> <INCHI_KEY>
XRNAKPZSMCAUJS-UIPKVQIWSA-N

> <FORMULA>
C23H30O9

> <MOLECULAR_WEIGHT>
450.484

> <EXACT_MASS>
450.188982546

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      12.403   3.778   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      11.183   2.624   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       9.463   2.098   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      10.172   0.402   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       9.125  -0.788   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.677  -0.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.177  -1.701   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.487   1.271   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      10.393   1.578   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       9.374  -0.057   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      10.830  -1.048   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       8.637   3.047   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.130   3.638   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.241   2.279   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.655   2.481   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.843   3.892   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.294   4.198   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.281   3.038   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.778   1.581   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.230   3.337   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.244   2.178   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.755   2.476   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.252   3.934   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.238   5.093   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.727   4.794   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.725   1.219   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.747   0.046   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.230   0.630   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.716  -0.941   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       7.839   2.183   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.243   4.042   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      10.158   3.392   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   30   32                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   28                                             
CONECT    7    6                                                            
CONECT    8    6    9   10   12                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10                                                            
CONECT   12    8   13   32                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   28   30                                             
CONECT   15   14   16   26                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   15   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   14    6   29                                             
CONECT   29   28                                                            
CONECT   30   14    3   31                                                  
CONECT   31   30                                                            
CONECT   32   12    3                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   72    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₃₀O₉

Average Mass

450.4840 Da

Monoisotopic Mass

450.18898 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CO[C@]12O[C@@H]3C[C@]4([C@H](COC(=O)C5=CC=CC=C5)CC[C@]4(O)[C@](C)(CO1)[C@]3(O)CO)[C@H]2O

InChI Identifier

InChI=1S/C23H30O9/c1-19-13-31-23(29-2)18(26)20(10-16(32-23)21(19,27)12-24)15(8-9-22(19,20)28)11-30-17(25)14-6-4-3-5-7-14/h3-7,15-16,18,24,26-28H,8-13H2,1-2H3/t15-,16+,18+,19+,20-,21-,22-,23-/m0/s1

InChI Key

XRNAKPZSMCAUJS-UIPKVQIWSA-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
Illicium oligandrum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Prezizaane sesquiterpenoid
Sesquiterpenoid
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Oxepane
Ortho ester
Dioxepane
Carboxylic acid orthoester
1,3-dioxepane
Benzenoid
Oxane
Monocyclic benzene moiety
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Orthocarboxylic acid derivative
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00047532

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

101481300

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tang WZ, Ma SG, Yu SS, Qu J, Liu YB, Liu J: Rearranged prenylated C6-C3 compounds and a highly oxygenated seco-prezizaane-type sesquiterpene from the stem bark of Illicium oligandrum. J Nat Prod. 2009 Jun;72(6):1017-21. doi: 10.1021/np9001702. [PubMed:19496609 ]
LOTUS database [Link]

Showing NP-Card for [(1s,2r,5r,6s,8r,10s,13s,14r)-2,13,14-trihydroxy-13-(hydroxymethyl)-10-methoxy-1-methyl-9,11-dioxatetracyclo[6.4.1.1⁶,¹⁰.0²,⁶]tetradecan-5-yl]methyl benzoate (NP0305135)

MOL for NP0305135 ([(1s,2r,5r,6s,8r,10s,13s,14r)-2,13,14-trihydroxy-13-(hydroxymethyl)-10-methoxy-1-methyl-9,11-dioxatetracyclo[6.4.1.1⁶,¹⁰.0²,⁶]tetradecan-5-yl]methyl benzoate)

3D MOL for NP0305135 ([(1s,2r,5r,6s,8r,10s,13s,14r)-2,13,14-trihydroxy-13-(hydroxymethyl)-10-methoxy-1-methyl-9,11-dioxatetracyclo[6.4.1.1⁶,¹⁰.0²,⁶]tetradecan-5-yl]methyl benzoate)

3D SDF for NP0305135 ([(1s,2r,5r,6s,8r,10s,13s,14r)-2,13,14-trihydroxy-13-(hydroxymethyl)-10-methoxy-1-methyl-9,11-dioxatetracyclo[6.4.1.1⁶,¹⁰.0²,⁶]tetradecan-5-yl]methyl benzoate)

3D-SDF for NP0305135 ([(1s,2r,5r,6s,8r,10s,13s,14r)-2,13,14-trihydroxy-13-(hydroxymethyl)-10-methoxy-1-methyl-9,11-dioxatetracyclo[6.4.1.1⁶,¹⁰.0²,⁶]tetradecan-5-yl]methyl benzoate)

PDB for NP0305135 ([(1s,2r,5r,6s,8r,10s,13s,14r)-2,13,14-trihydroxy-13-(hydroxymethyl)-10-methoxy-1-methyl-9,11-dioxatetracyclo[6.4.1.1⁶,¹⁰.0²,⁶]tetradecan-5-yl]methyl benzoate)

3D PDB for NP0305135 ([(1s,2r,5r,6s,8r,10s,13s,14r)-2,13,14-trihydroxy-13-(hydroxymethyl)-10-methoxy-1-methyl-9,11-dioxatetracyclo[6.4.1.1⁶,¹⁰.0²,⁶]tetradecan-5-yl]methyl benzoate)

SMILES for NP0305135 ([(1s,2r,5r,6s,8r,10s,13s,14r)-2,13,14-trihydroxy-13-(hydroxymethyl)-10-methoxy-1-methyl-9,11-dioxatetracyclo[6.4.1.1⁶,¹⁰.0²,⁶]tetradecan-5-yl]methyl benzoate)

INCHI for NP0305135 ([(1s,2r,5r,6s,8r,10s,13s,14r)-2,13,14-trihydroxy-13-(hydroxymethyl)-10-methoxy-1-methyl-9,11-dioxatetracyclo[6.4.1.1⁶,¹⁰.0²,⁶]tetradecan-5-yl]methyl benzoate)

Structure for NP0305135 ([(1s,2r,5r,6s,8r,10s,13s,14r)-2,13,14-trihydroxy-13-(hydroxymethyl)-10-methoxy-1-methyl-9,11-dioxatetracyclo[6.4.1.1⁶,¹⁰.0²,⁶]tetradecan-5-yl]methyl benzoate)

3D Structure for NP0305135 ([(1s,2r,5r,6s,8r,10s,13s,14r)-2,13,14-trihydroxy-13-(hydroxymethyl)-10-methoxy-1-methyl-9,11-dioxatetracyclo[6.4.1.1⁶,¹⁰.0²,⁶]tetradecan-5-yl]methyl benzoate)