NP-MRD: Showing NP-Card for (1's,3r,3's,4's,5r,6'r,7'r)-5-(furan-3-yl)-3',6',7'-trimethyl-2,8'-dioxo-9'-oxaspiro[oxolane-3,2'-tricyclo[5.2.2.0¹,⁶]undecan]-4'-yl (2e)-2-methylbut-2-enoate (NP0207354)

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Record Information

Version

2.0

Created at

2022-09-05 03:55:59 UTC

Updated at

2022-09-05 03:55:59 UTC

NP-MRD ID

NP0207354

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1's,3r,3's,4's,5r,6'r,7'r)-5-(furan-3-yl)-3',6',7'-trimethyl-2,8'-dioxo-9'-oxaspiro[oxolane-3,2'-tricyclo[5.2.2.0¹,⁶]undecan]-4'-yl (2e)-2-methylbut-2-enoate

Description

(1'S,3R,3'S,4'S,5R,6'R,7'R)-5-(furan-3-yl)-3',6',7'-trimethyl-2,8'-dioxo-9'-oxaspiro[oxolane-3,2'-tricyclo[5.2.2.0¹,⁶]Undecane]-4'-yl (2E)-2-methylbut-2-enoate belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. (1's,3r,3's,4's,5r,6'r,7'r)-5-(furan-3-yl)-3',6',7'-trimethyl-2,8'-dioxo-9'-oxaspiro[oxolane-3,2'-tricyclo[5.2.2.0¹,⁶]undecan]-4'-yl (2e)-2-methylbut-2-enoate is found in Conyza pyrrhopappa. Based on a literature review very few articles have been published on (1'S,3R,3'S,4'S,5R,6'R,7'R)-5-(furan-3-yl)-3',6',7'-trimethyl-2,8'-dioxo-9'-oxaspiro[oxolane-3,2'-tricyclo[5.2.2.0¹,⁶]Undecane]-4'-yl (2E)-2-methylbut-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052205562D          

 32 36  0  0  1  0            999 V2000
    1.6227    5.5595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5923    4.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8631    4.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1643    4.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8326    3.5248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1034    3.1390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5314    3.0862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5009    2.2618    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7717    1.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7413    1.0515    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4853    0.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4400    0.6129    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2911    1.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5069    1.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1070    1.1115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8913    1.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0634    0.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1692    0.9988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.5256    1.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9289    2.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309052205562D          

 32 36  0  0  1  0            999 V2000
    1.6227    5.5595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5923    4.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8631    4.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1643    4.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8326    3.5248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5256    1.2267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0252   -0.0255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2251    0.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0207354

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C(/C)C(=O)O[C@H]1C[C@]2(C)[C@@]3(C)CC[C@@]2(OC3=O)[C@@]2(C[C@@H](OC2=O)C2=COC=C2)[C@@H]1C

> <INCHI_IDENTIFIER>
InChI=1S/C25H30O7/c1-6-14(2)19(26)30-17-11-23(5)22(4)8-9-25(23,32-20(22)27)24(15(17)3)12-18(31-21(24)28)16-7-10-29-13-16/h6-7,10,13,15,17-18H,8-9,11-12H2,1-5H3/b14-6+/t15-,17+,18-,22+,23-,24+,25+/m1/s1

> <INCHI_KEY>
BPDMFRHJFDLHPQ-MDXXAVESSA-N

> <FORMULA>
C25H30O7

> <MOLECULAR_WEIGHT>
442.508

> <EXACT_MASS>
442.199153306

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
45.87338260236005

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1'S,3R,3'S,4'S,5R,6'R,7'R)-5-(furan-3-yl)-3',6',7'-trimethyl-2,8'-dioxo-9'-oxaspiro[oxolane-3,2'-tricyclo[5.2.2.0^{1,6}]undecane]-4'-yl (2E)-2-methylbut-2-enoate

> <JCHEM_LOGP>
4.528974929999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8885454094175547

> <JCHEM_POLAR_SURFACE_AREA>
92.04000000000002

> <JCHEM_REFRACTIVITY>
113.14539999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1'S,3R,3'S,4'S,5R,6'R,7'R)-5-(furan-3-yl)-3',6',7'-trimethyl-2,8'-dioxo-9'-oxaspiro[oxolane-3,2'-tricyclo[5.2.2.0^{1,6}]undecane]-4'-yl (2E)-2-methylbut-2-enoate

> <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       3.029  10.378   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.972   8.839   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.611   8.119   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.307   8.937   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.554   6.580   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.193   5.859   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       2.859   5.761   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.802   4.222   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.441   3.502   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.384   1.963   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.906   0.499   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.688   1.144   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.410   2.626   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.946   3.104   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.200   2.075   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.664   2.553   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.118   0.568   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.027  -0.461   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       1.582   0.090   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.049   1.864   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.478   2.438   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.466   1.257   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002   1.361   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.821   2.665   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.314   2.290   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      10.419   0.753   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.990   0.179   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.647  -0.048   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.154   0.328   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.972  -0.660   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.106   3.403   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.467   4.124   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   31                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12   15                                             
CONECT   11   10                                                            
CONECT   12   10   13   19   20                                             
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10   16   17                                             
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   12                                                       
CONECT   20   12   21   29   31                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   28                                                  
CONECT   23   22   24   27                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   23                                                       
CONECT   28   22   29                                                       
CONECT   29   28   20   30                                                  
CONECT   30   29                                                            
CONECT   31   20    8   32                                                  
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   72    0
END

View in JSmol

Synonyms

Value	Source
(1's,3R,3's,4's,5R,6'r,7'r)-5-(Furan-3-yl)-3',6',7'-trimethyl-2,8'-dioxo-9'-oxaspiro[oxolane-3,2'-tricyclo[5.2.2.0,]undecane]-4'-yl (2E)-2-methylbut-2-enoic acid	Generator

Chemical Formula

C₂₅H₃₀O₇

Average Mass

442.5080 Da

Monoisotopic Mass

442.19915 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C\C=C(/C)C(=O)O[C@H]1C[C@]2(C)[C@@]3(C)CC[C@@]2(OC3=O)[C@@]2(C[C@@H](OC2=O)C2=COC=C2)[C@@H]1C

InChI Identifier

InChI=1S/C25H30O7/c1-6-14(2)19(26)30-17-11-23(5)22(4)8-9-25(23,32-20(22)27)24(15(17)3)12-18(31-21(24)28)16-7-10-29-13-16/h6-7,10,13,15,17-18H,8-9,11-12H2,1-5H3/b14-6+/t15-,17+,18-,22+,23-,24+,25+/m1/s1

InChI Key

BPDMFRHJFDLHPQ-MDXXAVESSA-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
Conyza pyrrhopappa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tricarboxylic acids and derivatives

Direct Parent

Tricarboxylic acids and derivatives

Alternative Parents

Substituents

Tricarboxylic acid or derivatives
Delta valerolactone
Fatty acid ester
Delta_valerolactone
Gamma butyrolactone
Oxane
Fatty acyl
Furan
Heteroaromatic compound
Tetrahydrofuran
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
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

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

163187508

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1's,3r,3's,4's,5r,6'r,7'r)-5-(furan-3-yl)-3',6',7'-trimethyl-2,8'-dioxo-9'-oxaspiro[oxolane-3,2'-tricyclo[5.2.2.0¹,⁶]undecan]-4'-yl (2e)-2-methylbut-2-enoate (NP0207354)

MOL for NP0207354 ((1's,3r,3's,4's,5r,6'r,7'r)-5-(furan-3-yl)-3',6',7'-trimethyl-2,8'-dioxo-9'-oxaspiro[oxolane-3,2'-tricyclo[5.2.2.0¹,⁶]undecan]-4'-yl (2e)-2-methylbut-2-enoate)

3D MOL for NP0207354 ((1's,3r,3's,4's,5r,6'r,7'r)-5-(furan-3-yl)-3',6',7'-trimethyl-2,8'-dioxo-9'-oxaspiro[oxolane-3,2'-tricyclo[5.2.2.0¹,⁶]undecan]-4'-yl (2e)-2-methylbut-2-enoate)

3D SDF for NP0207354 ((1's,3r,3's,4's,5r,6'r,7'r)-5-(furan-3-yl)-3',6',7'-trimethyl-2,8'-dioxo-9'-oxaspiro[oxolane-3,2'-tricyclo[5.2.2.0¹,⁶]undecan]-4'-yl (2e)-2-methylbut-2-enoate)

3D-SDF for NP0207354 ((1's,3r,3's,4's,5r,6'r,7'r)-5-(furan-3-yl)-3',6',7'-trimethyl-2,8'-dioxo-9'-oxaspiro[oxolane-3,2'-tricyclo[5.2.2.0¹,⁶]undecan]-4'-yl (2e)-2-methylbut-2-enoate)

PDB for NP0207354 ((1's,3r,3's,4's,5r,6'r,7'r)-5-(furan-3-yl)-3',6',7'-trimethyl-2,8'-dioxo-9'-oxaspiro[oxolane-3,2'-tricyclo[5.2.2.0¹,⁶]undecan]-4'-yl (2e)-2-methylbut-2-enoate)

3D PDB for NP0207354 ((1's,3r,3's,4's,5r,6'r,7'r)-5-(furan-3-yl)-3',6',7'-trimethyl-2,8'-dioxo-9'-oxaspiro[oxolane-3,2'-tricyclo[5.2.2.0¹,⁶]undecan]-4'-yl (2e)-2-methylbut-2-enoate)

SMILES for NP0207354 ((1's,3r,3's,4's,5r,6'r,7'r)-5-(furan-3-yl)-3',6',7'-trimethyl-2,8'-dioxo-9'-oxaspiro[oxolane-3,2'-tricyclo[5.2.2.0¹,⁶]undecan]-4'-yl (2e)-2-methylbut-2-enoate)

INCHI for NP0207354 ((1's,3r,3's,4's,5r,6'r,7'r)-5-(furan-3-yl)-3',6',7'-trimethyl-2,8'-dioxo-9'-oxaspiro[oxolane-3,2'-tricyclo[5.2.2.0¹,⁶]undecan]-4'-yl (2e)-2-methylbut-2-enoate)

Structure for NP0207354 ((1's,3r,3's,4's,5r,6'r,7'r)-5-(furan-3-yl)-3',6',7'-trimethyl-2,8'-dioxo-9'-oxaspiro[oxolane-3,2'-tricyclo[5.2.2.0¹,⁶]undecan]-4'-yl (2e)-2-methylbut-2-enoate)

3D Structure for NP0207354 ((1's,3r,3's,4's,5r,6'r,7'r)-5-(furan-3-yl)-3',6',7'-trimethyl-2,8'-dioxo-9'-oxaspiro[oxolane-3,2'-tricyclo[5.2.2.0¹,⁶]undecan]-4'-yl (2e)-2-methylbut-2-enoate)