NP-MRD: Showing NP-Card for propindilatone h (NP0150817)

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Record Information

Version

2.0

Created at

2022-09-02 07:02:08 UTC

Updated at

2022-09-02 07:02:08 UTC

NP-MRD ID

NP0150817

Secondary Accession Numbers

None

Natural Product Identification

Common Name

propindilatone h

Description

Propindilactone H belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid. propindilatone h is found in Schisandra propinqua. Based on a literature review very few articles have been published on Propindilactone H.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022209022D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309022209022D          

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    1.1312    0.8309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7708    1.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5770    1.1768    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2676    1.9416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0346    1.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8579    1.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2236    1.0706    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7504    1.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0458    2.3899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8195    2.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0426    3.4706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  9  7  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 24 23  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 29 28  1  6  0  0  0
 19 29  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 16 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
  9 35  1  0  0  0  0
 14 35  1  0  0  0  0
 35 36  1  1  0  0  0
  4 37  1  0  0  0  0
 37 38  1  0  0  0  0
  2 38  1  0  0  0  0
 38 39  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0150817

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]([C@@H](O)[C@@H]1C[C@@H](C)C(=O)O1)[C@H]1[C@@H](O)[C@H](O)[C@]2(O)[C@@H]3CC[C@H]4C(C)(C)O[C@@H]5CC(=O)O[C@]45C[C@@]3(O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C29H44O10/c1-13-10-15(37-24(13)34)21(31)14(2)20-22(32)23(33)29(36)17-7-6-16-25(3,4)38-18-11-19(30)39-28(16,18)12-27(17,35)9-8-26(20,29)5/h13-18,20-23,31-33,35-36H,6-12H2,1-5H3/t13-,14-,15+,16+,17-,18-,20+,21-,22-,23+,26-,27+,28-,29-/m1/s1

> <INCHI_KEY>
VODQWBWAKCQHQJ-NYNYLJNHSA-N

> <FORMULA>
C29H44O10

> <MOLECULAR_WEIGHT>
552.661

> <EXACT_MASS>
552.293447617

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
58.28942374603696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R,7R,10S,13R,14S,15S,16R,17R,18R)-1,14,15,16-tetrahydroxy-17-[(1R,2R)-1-hydroxy-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8-dioxapentacyclo[11.7.0.0^{3,7}.0^{3,10}.0^{14,18}]icosan-5-one

> <ALOGPS_LOGP>
0.90

> <JCHEM_LOGP>
-0.11796830533333441

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.589877400612174

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.712010152526926

> <JCHEM_PKA_STRONGEST_BASIC>
-3.080667127323541

> <JCHEM_POLAR_SURFACE_AREA>
162.98

> <JCHEM_REFRACTIVITY>
135.17759999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R,7R,10S,13R,14S,15S,16R,17R,18R)-1,14,15,16-tetrahydroxy-17-[(1R,2R)-1-hydroxy-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8-dioxapentacyclo[11.7.0.0^{3,7}.0^{3,10}.0^{14,18}]icosan-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      17.090   3.849   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.551   3.787   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.697   2.506   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.214   2.922   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.006   1.968   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      12.229   0.444   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      10.575   2.537   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.352   4.061   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.367   1.582   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.429   0.043   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      10.710  -0.811   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       7.984  -0.491   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       7.568  -1.974   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       7.030   0.717   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.314  -0.646   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.493   0.816   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.839  -0.578   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.342  -0.936   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.128   0.011   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.668  -0.480   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.309  -1.880   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.658  -1.264   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.250   0.756   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.642   2.012   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.626   3.552   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.086   4.043   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.546   5.512   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       2.788   2.838   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.112   1.551   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.305   2.524   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.810   2.197   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.233   3.624   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.665   3.478   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.201   3.379   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.884   1.999   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.867   3.184   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      13.152   4.461   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      14.596   4.996   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      15.013   6.478   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   38                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   37                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   35                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16   35                                             
CONECT   15   14                                                            
CONECT   16   14   17   31                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   29                                                  
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   19   24   30                                             
CONECT   30   29   31                                                       
CONECT   31   30   16   32   33                                             
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34    9   14   36                                             
CONECT   36   35                                                            
CONECT   37    4   38                                                       
CONECT   38   37    2   39                                                  
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₄₄O₁₀

Average Mass

552.6610 Da

Monoisotopic Mass

552.29345 Da

IUPAC Name

(1S,3R,7R,10S,13R,14S,15S,16R,17R,18R)-1,14,15,16-tetrahydroxy-17-[(1R,2R)-1-hydroxy-1-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8-dioxapentacyclo[11.7.0.0^{3,7}.0^{3,10}.0^{14,18}]icosan-5-one

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]([C@@H](O)[C@@H]1C[C@@H](C)C(=O)O1)[C@H]1[C@@H](O)[C@H](O)[C@]2(O)[C@@H]3CC[C@H]4C(C)(C)O[C@@H]5CC(=O)O[C@]45C[C@@]3(O)CC[C@]12C

InChI Identifier

InChI=1S/C29H44O10/c1-13-10-15(37-24(13)34)21(31)14(2)20-22(32)23(33)29(36)17-7-6-16-25(3,4)38-18-11-19(30)39-28(16,18)12-27(17,35)9-8-26(20,29)5/h13-18,20-23,31-33,35-36H,6-12H2,1-5H3/t13-,14-,15+,16+,17-,18-,20+,21-,22-,23+,26-,27+,28-,29-/m1/s1

InChI Key

VODQWBWAKCQHQJ-NYNYLJNHSA-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
Schisandra propinqua	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Prostaglandins and related compounds

Alternative Parents

Substituents

Prostaglandin skeleton
Furofuran
Dicarboxylic acid or derivatives
Gamma butyrolactone
Cyclic alcohol
Tertiary alcohol
Tetrahydrofuran
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Polyol
Ether
Dialkyl ether
Carboxylic acid derivative
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
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
logP	0.9	ALOGPS
logP	-0.12	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	12.71	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	162.98 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	135.18 m³·mol⁻¹	ChemAxon
Polarizability	58.29 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

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

24971179

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for propindilatone h (NP0150817)

MOL for NP0150817 (propindilatone h)

3D MOL for NP0150817 (propindilatone h)

3D SDF for NP0150817 (propindilatone h)

3D-SDF for NP0150817 (propindilatone h)

PDB for NP0150817 (propindilatone h)

3D PDB for NP0150817 (propindilatone h)

SMILES for NP0150817 (propindilatone h)

INCHI for NP0150817 (propindilatone h)

Structure for NP0150817 (propindilatone h)

3D Structure for NP0150817 (propindilatone h)