NP-MRD: Showing NP-Card for 2-[(7z)-1,10-dihydroxy-6-(3-hydroxypropyl)-10-methyl-3-[(1e,3e)-2-methyl-4-(2,5,6,6-tetramethylcyclohex-1-en-1-yl)buta-1,3-dien-1-yl]-2-oxaspiro[4.5]decan-7-ylidene]propanal (NP0309410)

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Record Information

Version

2.0

Created at

2022-09-11 03:59:29 UTC

Updated at

2022-09-11 03:59:29 UTC

NP-MRD ID

NP0309410

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[(7z)-1,10-dihydroxy-6-(3-hydroxypropyl)-10-methyl-3-[(1e,3e)-2-methyl-4-(2,5,6,6-tetramethylcyclohex-1-en-1-yl)buta-1,3-dien-1-yl]-2-oxaspiro[4.5]decan-7-ylidene]propanal

Description

2-[(7z)-1,10-dihydroxy-6-(3-hydroxypropyl)-10-methyl-3-[(1e,3e)-2-methyl-4-(2,5,6,6-tetramethylcyclohex-1-en-1-yl)buta-1,3-dien-1-yl]-2-oxaspiro[4.5]decan-7-ylidene]propanal is found in Iris hoogiana.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112205592D          

 36 38  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309112205592D          

 36 38  0  0  0  0            999 V2000
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    1.6533   -1.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3730   -1.0669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2633    1.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8020    0.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8568    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9308    1.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6845    1.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8445    2.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0909    2.9141    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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 11 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
  3 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
  2 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0309410

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CCC(C)=C(\C=C\C(\C)=C\C2CC3(C(O)O2)C(CCCO)\C(CCC3(C)O)=C(\C)C=O)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C31H48O5/c1-20(10-13-26-21(2)11-12-23(4)29(26,5)6)17-24-18-31(28(34)36-24)27(9-8-16-32)25(22(3)19-33)14-15-30(31,7)35/h10,13,17,19,23-24,27-28,32,34-35H,8-9,11-12,14-16,18H2,1-7H3/b13-10+,20-17+,25-22-

> <INCHI_KEY>
VKLHLMJHQATABJ-IFJXLHJRSA-N

> <FORMULA>
C31H48O5

> <MOLECULAR_WEIGHT>
500.72

> <EXACT_MASS>
500.350174646

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
59.451505512855775

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(7Z)-1,10-dihydroxy-6-(3-hydroxypropyl)-10-methyl-3-[(1E,3E)-2-methyl-4-(2,5,6,6-tetramethylcyclohex-1-en-1-yl)buta-1,3-dien-1-yl]-2-oxaspiro[4.5]decan-7-ylidene]propanal

> <JCHEM_LOGP>
4.432429827666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.48129744657384

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.834954781183216

> <JCHEM_PKA_STRONGEST_BASIC>
-1.983397122037991

> <JCHEM_POLAR_SURFACE_AREA>
86.99

> <JCHEM_REFRACTIVITY>
148.322

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-[(7Z)-1,10-dihydroxy-6-(3-hydroxypropyl)-10-methyl-3-[(1E,3E)-2-methyl-4-(2,5,6,6-tetramethylcyclohex-1-en-1-yl)buta-1,3-dien-1-yl]-2-oxaspiro[4.5]decan-7-ylidene]propanal

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.984   5.161   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.390   4.534   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.551   3.003   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.305   2.098   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.899   2.724   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.653   1.819   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.814   0.287   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.246   2.445   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.465   2.016   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.370   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.465  -0.476   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.941  -1.941   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -0.000   0.000   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.140   2.104   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.370   3.437   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.140   4.771   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.370   6.105   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.140   7.438   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.680   2.104   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.450   3.437   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.990   3.437   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.680   4.771   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.450   6.105   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.450   0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.680  -0.564   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.140  -0.564   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.086  -2.103   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.563  -1.992   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -7.958   2.376   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.097   1.100   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -9.066   1.307   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -9.204   3.282   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -10.611   2.655   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -9.043   4.813   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.636   5.440   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   36                                                  
CONECT    3    2    4   30                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   15   27                                             
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    9                                                       
CONECT   15   11   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   15   21   25                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23                                                            
CONECT   25   20   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   11   28   29                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30    3   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35    2                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   76    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₄₈O₅

Average Mass

500.7200 Da

Monoisotopic Mass

500.35017 Da

IUPAC Name

2-[(7Z)-1,10-dihydroxy-6-(3-hydroxypropyl)-10-methyl-3-[(1E,3E)-2-methyl-4-(2,5,6,6-tetramethylcyclohex-1-en-1-yl)buta-1,3-dien-1-yl]-2-oxaspiro[4.5]decan-7-ylidene]propanal

Traditional Name

2-[(7Z)-1,10-dihydroxy-6-(3-hydroxypropyl)-10-methyl-3-[(1E,3E)-2-methyl-4-(2,5,6,6-tetramethylcyclohex-1-en-1-yl)buta-1,3-dien-1-yl]-2-oxaspiro[4.5]decan-7-ylidene]propanal

CAS Registry Number

Not Available

SMILES

CC1CCC(C)=C(\C=C\C(\C)=C\C2CC3(C(O)O2)C(CCCO)\C(CCC3(C)O)=C(\C)C=O)C1(C)C

InChI Identifier

InChI=1S/C31H48O5/c1-20(10-13-26-21(2)11-12-23(4)29(26,5)6)17-24-18-31(28(34)36-24)27(9-8-16-32)25(22(3)19-33)14-15-30(31,7)35/h10,13,17,19,23-24,27-28,32,34-35H,8-9,11-12,14-16,18H2,1-7H3/b13-10+,20-17+,25-22-

InChI Key

VKLHLMJHQATABJ-IFJXLHJRSA-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
Iris hoogiana	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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
logP	4.43	ChemAxon
pKa (Strongest Acidic)	11.83	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	148.32 m³·mol⁻¹	ChemAxon
Polarizability	59.45 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[(7z)-1,10-dihydroxy-6-(3-hydroxypropyl)-10-methyl-3-[(1e,3e)-2-methyl-4-(2,5,6,6-tetramethylcyclohex-1-en-1-yl)buta-1,3-dien-1-yl]-2-oxaspiro[4.5]decan-7-ylidene]propanal (NP0309410)

MOL for NP0309410 (2-[(7z)-1,10-dihydroxy-6-(3-hydroxypropyl)-10-methyl-3-[(1e,3e)-2-methyl-4-(2,5,6,6-tetramethylcyclohex-1-en-1-yl)buta-1,3-dien-1-yl]-2-oxaspiro[4.5]decan-7-ylidene]propanal)

3D MOL for NP0309410 (2-[(7z)-1,10-dihydroxy-6-(3-hydroxypropyl)-10-methyl-3-[(1e,3e)-2-methyl-4-(2,5,6,6-tetramethylcyclohex-1-en-1-yl)buta-1,3-dien-1-yl]-2-oxaspiro[4.5]decan-7-ylidene]propanal)

3D SDF for NP0309410 (2-[(7z)-1,10-dihydroxy-6-(3-hydroxypropyl)-10-methyl-3-[(1e,3e)-2-methyl-4-(2,5,6,6-tetramethylcyclohex-1-en-1-yl)buta-1,3-dien-1-yl]-2-oxaspiro[4.5]decan-7-ylidene]propanal)

3D-SDF for NP0309410 (2-[(7z)-1,10-dihydroxy-6-(3-hydroxypropyl)-10-methyl-3-[(1e,3e)-2-methyl-4-(2,5,6,6-tetramethylcyclohex-1-en-1-yl)buta-1,3-dien-1-yl]-2-oxaspiro[4.5]decan-7-ylidene]propanal)

PDB for NP0309410 (2-[(7z)-1,10-dihydroxy-6-(3-hydroxypropyl)-10-methyl-3-[(1e,3e)-2-methyl-4-(2,5,6,6-tetramethylcyclohex-1-en-1-yl)buta-1,3-dien-1-yl]-2-oxaspiro[4.5]decan-7-ylidene]propanal)

3D PDB for NP0309410 (2-[(7z)-1,10-dihydroxy-6-(3-hydroxypropyl)-10-methyl-3-[(1e,3e)-2-methyl-4-(2,5,6,6-tetramethylcyclohex-1-en-1-yl)buta-1,3-dien-1-yl]-2-oxaspiro[4.5]decan-7-ylidene]propanal)

SMILES for NP0309410 (2-[(7z)-1,10-dihydroxy-6-(3-hydroxypropyl)-10-methyl-3-[(1e,3e)-2-methyl-4-(2,5,6,6-tetramethylcyclohex-1-en-1-yl)buta-1,3-dien-1-yl]-2-oxaspiro[4.5]decan-7-ylidene]propanal)

INCHI for NP0309410 (2-[(7z)-1,10-dihydroxy-6-(3-hydroxypropyl)-10-methyl-3-[(1e,3e)-2-methyl-4-(2,5,6,6-tetramethylcyclohex-1-en-1-yl)buta-1,3-dien-1-yl]-2-oxaspiro[4.5]decan-7-ylidene]propanal)

Structure for NP0309410 (2-[(7z)-1,10-dihydroxy-6-(3-hydroxypropyl)-10-methyl-3-[(1e,3e)-2-methyl-4-(2,5,6,6-tetramethylcyclohex-1-en-1-yl)buta-1,3-dien-1-yl]-2-oxaspiro[4.5]decan-7-ylidene]propanal)

3D Structure for NP0309410 (2-[(7z)-1,10-dihydroxy-6-(3-hydroxypropyl)-10-methyl-3-[(1e,3e)-2-methyl-4-(2,5,6,6-tetramethylcyclohex-1-en-1-yl)buta-1,3-dien-1-yl]-2-oxaspiro[4.5]decan-7-ylidene]propanal)