NP-MRD: Showing NP-Card for 11'-(furan-3-yl)-3'-hydroxy-5'-(2-hydroxypropan-2-yl)-2',10'-dimethyl-6,13'-dioxo-12',15'-dioxaspiro[oxane-3,6'-tetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan]-4-yl acetate (NP0258064)

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Record Information

Version

2.0

Created at

2022-09-07 23:21:45 UTC

Updated at

2022-09-07 23:21:45 UTC

NP-MRD ID

NP0258064

Secondary Accession Numbers

None

Natural Product Identification

Common Name

11'-(furan-3-yl)-3'-hydroxy-5'-(2-hydroxypropan-2-yl)-2',10'-dimethyl-6,13'-dioxo-12',15'-dioxaspiro[oxane-3,6'-tetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan]-4-yl acetate

Description

11'-(Furan-3-yl)-3'-hydroxy-5'-(2-hydroxypropan-2-yl)-2',10'-dimethyl-6,13'-dioxo-12',15'-dioxaspiro[oxane-3,6'-tetracyclo[8.5.0.0¹,¹⁴.0²,⁷]Pentadecane]-4-yl acetate belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton. 11'-(furan-3-yl)-3'-hydroxy-5'-(2-hydroxypropan-2-yl)-2',10'-dimethyl-6,13'-dioxo-12',15'-dioxaspiro[oxane-3,6'-tetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan]-4-yl acetate is found in Hortia oreadica. Based on a literature review very few articles have been published on 11'-(furan-3-yl)-3'-hydroxy-5'-(2-hydroxypropan-2-yl)-2',10'-dimethyl-6,13'-dioxo-12',15'-dioxaspiro[oxane-3,6'-tetracyclo[8.5.0.0¹,¹⁴.0²,⁷]Pentadecane]-4-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082201212D          

 38 43  0  0  0  0            999 V2000
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M  END

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M  END


  Mrv1652309082201212D          

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   -0.0302   -2.4405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1935   -1.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0426    0.0847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0520    0.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6104    1.3960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8091    1.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5662    1.5599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4715    0.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 32  2  0  0  0  0
 27 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 38  1  0  0  0  0
 25 38  1  0  0  0  0
 20 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0258064

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1CC(=O)OCC11C(CC(O)C2(C)C1CCC1(C)C(OC(=O)C3OC213)C1=COC=C1)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C28H36O10/c1-14(29)36-19-11-20(31)35-13-27(19)16-6-8-25(4)21(15-7-9-34-12-15)37-23(32)22-28(25,38-22)26(16,5)18(30)10-17(27)24(2,3)33/h7,9,12,16-19,21-22,30,33H,6,8,10-11,13H2,1-5H3

> <INCHI_KEY>
LVLWRZVQBWKGSH-UHFFFAOYSA-N

> <FORMULA>
C28H36O10

> <MOLECULAR_WEIGHT>
532.586

> <EXACT_MASS>
532.230847359

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
53.939025089611995

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11'-(furan-3-yl)-3'-hydroxy-5'-(2-hydroxypropan-2-yl)-2',10'-dimethyl-6,13'-dioxo-12',15'-dioxaspiro[oxane-3,6'-tetracyclo[8.5.0.0^{1,14}.0^{2,7}]pentadecane]-4-yl acetate

> <JCHEM_LOGP>
1.1730852733333312

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.17674740988237

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.459225564088868

> <JCHEM_PKA_STRONGEST_BASIC>
-2.78236071401526

> <JCHEM_POLAR_SURFACE_AREA>
145.03000000000003

> <JCHEM_REFRACTIVITY>
128.20309999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
11'-(furan-3-yl)-3'-hydroxy-5'-(2-hydroxypropan-2-yl)-2',10'-dimethyl-6,13'-dioxo-12',15'-dioxaspiro[oxane-3,6'-tetracyclo[8.5.0.0^{1,14}.0^{2,7}]pentadecane]-4-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       7.679   6.199   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.163   4.748   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.617   4.685   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       8.495   3.183   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.223   2.300   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.460   1.382   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.283  -0.148   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      10.519  -1.066   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       7.870  -0.760   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.633   0.158   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.810   1.688   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.986   3.218   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.400   3.830   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.813   4.442   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.788   5.243   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       9.012   2.416   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.750   4.136   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.337   3.524   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.100   4.442   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.160   1.994   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.277   2.816   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.397   1.076   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.220  -0.454   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.807  -1.066   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.570  -0.148   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.394  -1.678   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.157  -0.760   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.980  -2.290   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.114  -3.332   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.473  -4.732   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.056  -4.556   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.361  -3.046   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.080   0.158   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.097   1.688   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.139   2.606   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.510   2.300   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.924   2.912   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.747   1.382   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    5   12   22                                             
CONECT   12   11   13   17                                                  
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
CONECT   17   12   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22   38                                             
CONECT   21   20                                                            
CONECT   22   20   11   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27   38                                             
CONECT   26   25                                                            
CONECT   27   25   28   33                                                  
CONECT   28   27   29   32                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   28                                                       
CONECT   33   27   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36   38                                                       
CONECT   38   37   36   25   20                                             
MASTER        0    0    0    0    0    0    0    0   38    0   86    0
END

View in JSmol

Synonyms

Value	Source
11'-(Furan-3-yl)-3'-hydroxy-5'-(2-hydroxypropan-2-yl)-2',10'-dimethyl-6,13'-dioxo-12',15'-dioxaspiro[oxane-3,6'-tetracyclo[8.5.0.0,.0,]pentadecane]-4-yl acetic acid	Generator

Chemical Formula

C₂₈H₃₆O₁₀

Average Mass

532.5860 Da

Monoisotopic Mass

532.23085 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(=O)OC1CC(=O)OCC11C(CC(O)C2(C)C1CCC1(C)C(OC(=O)C3OC213)C1=COC=C1)C(C)(C)O

InChI Identifier

InChI=1S/C28H36O10/c1-14(29)36-19-11-20(31)35-13-27(19)16-6-8-25(4)21(15-7-9-34-12-15)37-23(32)22-28(25,38-22)26(16,5)18(30)10-17(27)24(2,3)33/h7,9,12,16-19,21-22,30,33H,6,8,10-11,13H2,1-5H3

InChI Key

LVLWRZVQBWKGSH-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
Hortia oreadica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Steroid lactones

Alternative Parents

Substituents

Steroid lactone
11-hydroxysteroid
Hydroxysteroid
Naphthopyran
Naphthalene
Tricarboxylic acid or derivatives
Delta_valerolactone
Dioxepane
Delta valerolactone
1,4-dioxepane
Pyran
Oxane
Heteroaromatic compound
Tertiary alcohol
Furan
Cyclic alcohol
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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

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

162820455

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 11'-(furan-3-yl)-3'-hydroxy-5'-(2-hydroxypropan-2-yl)-2',10'-dimethyl-6,13'-dioxo-12',15'-dioxaspiro[oxane-3,6'-tetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan]-4-yl acetate (NP0258064)

MOL for NP0258064 (11'-(furan-3-yl)-3'-hydroxy-5'-(2-hydroxypropan-2-yl)-2',10'-dimethyl-6,13'-dioxo-12',15'-dioxaspiro[oxane-3,6'-tetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan]-4-yl acetate)

3D MOL for NP0258064 (11'-(furan-3-yl)-3'-hydroxy-5'-(2-hydroxypropan-2-yl)-2',10'-dimethyl-6,13'-dioxo-12',15'-dioxaspiro[oxane-3,6'-tetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan]-4-yl acetate)

3D SDF for NP0258064 (11'-(furan-3-yl)-3'-hydroxy-5'-(2-hydroxypropan-2-yl)-2',10'-dimethyl-6,13'-dioxo-12',15'-dioxaspiro[oxane-3,6'-tetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan]-4-yl acetate)

3D-SDF for NP0258064 (11'-(furan-3-yl)-3'-hydroxy-5'-(2-hydroxypropan-2-yl)-2',10'-dimethyl-6,13'-dioxo-12',15'-dioxaspiro[oxane-3,6'-tetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan]-4-yl acetate)

PDB for NP0258064 (11'-(furan-3-yl)-3'-hydroxy-5'-(2-hydroxypropan-2-yl)-2',10'-dimethyl-6,13'-dioxo-12',15'-dioxaspiro[oxane-3,6'-tetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan]-4-yl acetate)

3D PDB for NP0258064 (11'-(furan-3-yl)-3'-hydroxy-5'-(2-hydroxypropan-2-yl)-2',10'-dimethyl-6,13'-dioxo-12',15'-dioxaspiro[oxane-3,6'-tetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan]-4-yl acetate)

SMILES for NP0258064 (11'-(furan-3-yl)-3'-hydroxy-5'-(2-hydroxypropan-2-yl)-2',10'-dimethyl-6,13'-dioxo-12',15'-dioxaspiro[oxane-3,6'-tetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan]-4-yl acetate)

INCHI for NP0258064 (11'-(furan-3-yl)-3'-hydroxy-5'-(2-hydroxypropan-2-yl)-2',10'-dimethyl-6,13'-dioxo-12',15'-dioxaspiro[oxane-3,6'-tetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan]-4-yl acetate)

Structure for NP0258064 (11'-(furan-3-yl)-3'-hydroxy-5'-(2-hydroxypropan-2-yl)-2',10'-dimethyl-6,13'-dioxo-12',15'-dioxaspiro[oxane-3,6'-tetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan]-4-yl acetate)

3D Structure for NP0258064 (11'-(furan-3-yl)-3'-hydroxy-5'-(2-hydroxypropan-2-yl)-2',10'-dimethyl-6,13'-dioxo-12',15'-dioxaspiro[oxane-3,6'-tetracyclo[8.5.0.0¹,¹⁴.0²,⁷]pentadecan]-4-yl acetate)