NP-MRD: Showing NP-Card for (1s,2r,4s,6r,9r,10s,11s,13r,14s,15r,18s,20s)-13,18-dihydroxy-6-isopropyl-9,11,15-trimethyl-5-oxapentacyclo[12.8.0.0²,¹¹.0⁴,¹⁰.0¹⁵,²⁰]docosane-7,21-dione (NP0310047)

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Record Information

Version

2.0

Created at

2022-09-11 05:03:25 UTC

Updated at

2022-09-11 05:03:25 UTC

NP-MRD ID

NP0310047

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,4s,6r,9r,10s,11s,13r,14s,15r,18s,20s)-13,18-dihydroxy-6-isopropyl-9,11,15-trimethyl-5-oxapentacyclo[12.8.0.0²,¹¹.0⁴,¹⁰.0¹⁵,²⁰]docosane-7,21-dione

Description

(1S,2R,4S,6R,9R,10S,11S,13R,14S,15R,18S,20S)-13,18-dihydroxy-9,11,15-trimethyl-6-(propan-2-yl)-5-oxapentacyclo[12.8.0.0²,¹¹.0⁴,¹⁰.0¹⁵,²⁰]Docosane-7,21-dione belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton. (1s,2r,4s,6r,9r,10s,11s,13r,14s,15r,18s,20s)-13,18-dihydroxy-6-isopropyl-9,11,15-trimethyl-5-oxapentacyclo[12.8.0.0²,¹¹.0⁴,¹⁰.0¹⁵,²⁰]docosane-7,21-dione is found in Chionographis japonica. Based on a literature review very few articles have been published on (1S,2R,4S,6R,9R,10S,11S,13R,14S,15R,18S,20S)-13,18-dihydroxy-9,11,15-trimethyl-6-(propan-2-yl)-5-oxapentacyclo[12.8.0.0²,¹¹.0⁴,¹⁰.0¹⁵,²⁰]Docosane-7,21-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112207032D          

 32 36  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309112207032D          

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 13 19  1  0  0  0  0
 19 20  1  1  0  0  0
 21 19  1  1  0  0  0
  9 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
  8 25  1  0  0  0  0
 25 26  1  1  0  0  0
 27 25  1  6  0  0  0
  6 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
  4 31  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0310047

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@H]1O[C@H]2C[C@@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4[C@H](O)C[C@]3(C)[C@@H]2[C@H](C)CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H42O5/c1-13(2)25-20(30)8-14(3)23-22(32-25)11-17-16-10-19(29)18-9-15(28)6-7-26(18,4)24(16)21(31)12-27(17,23)5/h13-18,21-25,28,31H,6-12H2,1-5H3/t14-,15+,16+,17-,18-,21-,22+,23-,24-,25-,26+,27+/m1/s1

> <INCHI_KEY>
ZQNYDKADAGQIHK-OQFAILRBSA-N

> <FORMULA>
C27H42O5

> <MOLECULAR_WEIGHT>
446.628

> <EXACT_MASS>
446.303224452

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
51.45587349361604

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4S,6R,9R,10S,11S,13R,14S,15R,18S,20S)-13,18-dihydroxy-9,11,15-trimethyl-6-(propan-2-yl)-5-oxapentacyclo[12.8.0.0^{2,11}.0^{4,10}.0^{15,20}]docosane-7,21-dione

> <JCHEM_LOGP>
3.167062031000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.920359774880442

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.234175780226312

> <JCHEM_PKA_STRONGEST_BASIC>
-0.28598817298468526

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
122.16529999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4S,6R,9R,10S,11S,13R,14S,15R,18S,20S)-13,18-dihydroxy-6-isopropyl-9,11,15-trimethyl-5-oxapentacyclo[12.8.0.0^{2,11}.0^{4,10}.0^{15,20}]docosane-7,21-dione

> <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      -2.393   2.361   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.947   2.892   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.685   4.410   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.236   1.906   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.637   2.544   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.010   1.846   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.349   2.607   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.486   1.569   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.019   1.720   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.655   3.123   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.187   3.274   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       9.823   4.676   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      10.084   2.022   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.617   2.173   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.514   0.921   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      14.046   1.072   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      11.878  -0.482   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.345  -0.633   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.448   0.619   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.813  -0.783   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.916   0.468   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.280  -0.934   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       8.177  -2.186   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.748  -1.085   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.851   0.167   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.072  -1.162   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.320   0.338   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.334  -0.845   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.972  -2.247   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.795  -0.812   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.139   0.413   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.648   0.102   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   31                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   27                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   25                                                  
CONECT    9    8   10   21                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   13   20   21                                             
CONECT   20   19                                                            
CONECT   21   19    9   22                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24    8   26   27                                             
CONECT   26   25                                                            
CONECT   27   25    6   28                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30    4   32                                                  
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   72    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₄₂O₅

Average Mass

446.6280 Da

Monoisotopic Mass

446.30322 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)[C@H]1O[C@H]2C[C@@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4[C@H](O)C[C@]3(C)[C@@H]2[C@H](C)CC1=O

InChI Identifier

InChI=1S/C27H42O5/c1-13(2)25-20(30)8-14(3)23-22(32-25)11-17-16-10-19(29)18-9-15(28)6-7-26(18,4)24(16)21(31)12-27(17,23)5/h13-18,21-25,28,31H,6-12H2,1-5H3/t14-,15+,16+,17-,18-,21-,22+,23-,24-,25-,26+,27+/m1/s1

InChI Key

ZQNYDKADAGQIHK-OQFAILRBSA-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
Chionographis japonica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Oxosteroids

Direct Parent

Oxosteroids

Alternative Parents

Substituents

3-hydroxysteroid
Hydroxysteroid
Oxosteroid
11-alpha-hydroxysteroid
11-hydroxysteroid
3-beta-hydroxysteroid
6-oxosteroid
Oxepane
Cyclic alcohol
Secondary alcohol
Ketone
Cyclic ketone
Dialkyl ether
Ether
Organoheterocyclic compound
Oxacycle
Carbonyl group
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
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

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

163024880

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2r,4s,6r,9r,10s,11s,13r,14s,15r,18s,20s)-13,18-dihydroxy-6-isopropyl-9,11,15-trimethyl-5-oxapentacyclo[12.8.0.0²,¹¹.0⁴,¹⁰.0¹⁵,²⁰]docosane-7,21-dione (NP0310047)

MOL for NP0310047 ((1s,2r,4s,6r,9r,10s,11s,13r,14s,15r,18s,20s)-13,18-dihydroxy-6-isopropyl-9,11,15-trimethyl-5-oxapentacyclo[12.8.0.0²,¹¹.0⁴,¹⁰.0¹⁵,²⁰]docosane-7,21-dione)

3D MOL for NP0310047 ((1s,2r,4s,6r,9r,10s,11s,13r,14s,15r,18s,20s)-13,18-dihydroxy-6-isopropyl-9,11,15-trimethyl-5-oxapentacyclo[12.8.0.0²,¹¹.0⁴,¹⁰.0¹⁵,²⁰]docosane-7,21-dione)

3D SDF for NP0310047 ((1s,2r,4s,6r,9r,10s,11s,13r,14s,15r,18s,20s)-13,18-dihydroxy-6-isopropyl-9,11,15-trimethyl-5-oxapentacyclo[12.8.0.0²,¹¹.0⁴,¹⁰.0¹⁵,²⁰]docosane-7,21-dione)

3D-SDF for NP0310047 ((1s,2r,4s,6r,9r,10s,11s,13r,14s,15r,18s,20s)-13,18-dihydroxy-6-isopropyl-9,11,15-trimethyl-5-oxapentacyclo[12.8.0.0²,¹¹.0⁴,¹⁰.0¹⁵,²⁰]docosane-7,21-dione)

PDB for NP0310047 ((1s,2r,4s,6r,9r,10s,11s,13r,14s,15r,18s,20s)-13,18-dihydroxy-6-isopropyl-9,11,15-trimethyl-5-oxapentacyclo[12.8.0.0²,¹¹.0⁴,¹⁰.0¹⁵,²⁰]docosane-7,21-dione)

3D PDB for NP0310047 ((1s,2r,4s,6r,9r,10s,11s,13r,14s,15r,18s,20s)-13,18-dihydroxy-6-isopropyl-9,11,15-trimethyl-5-oxapentacyclo[12.8.0.0²,¹¹.0⁴,¹⁰.0¹⁵,²⁰]docosane-7,21-dione)

SMILES for NP0310047 ((1s,2r,4s,6r,9r,10s,11s,13r,14s,15r,18s,20s)-13,18-dihydroxy-6-isopropyl-9,11,15-trimethyl-5-oxapentacyclo[12.8.0.0²,¹¹.0⁴,¹⁰.0¹⁵,²⁰]docosane-7,21-dione)

INCHI for NP0310047 ((1s,2r,4s,6r,9r,10s,11s,13r,14s,15r,18s,20s)-13,18-dihydroxy-6-isopropyl-9,11,15-trimethyl-5-oxapentacyclo[12.8.0.0²,¹¹.0⁴,¹⁰.0¹⁵,²⁰]docosane-7,21-dione)

Structure for NP0310047 ((1s,2r,4s,6r,9r,10s,11s,13r,14s,15r,18s,20s)-13,18-dihydroxy-6-isopropyl-9,11,15-trimethyl-5-oxapentacyclo[12.8.0.0²,¹¹.0⁴,¹⁰.0¹⁵,²⁰]docosane-7,21-dione)

3D Structure for NP0310047 ((1s,2r,4s,6r,9r,10s,11s,13r,14s,15r,18s,20s)-13,18-dihydroxy-6-isopropyl-9,11,15-trimethyl-5-oxapentacyclo[12.8.0.0²,¹¹.0⁴,¹⁰.0¹⁵,²⁰]docosane-7,21-dione)