NP-MRD: Showing NP-Card for (-)-Hippuristerol F (NP0078495)

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Record Information

Version

2.0

Created at

2022-04-28 23:34:08 UTC

Updated at

2022-04-28 23:34:08 UTC

NP-MRD ID

NP0078495

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Hippuristerol F

Description

Hippuristerol F belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. (-)-Hippuristerol F is found in Isis hippuris. Based on a literature review very few articles have been published on Hippuristerol F.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292201342D          

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M  END

     RDKit          3D

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M  END


  Mrv1652304292201342D          

 37 41  0  0  1  0            999 V2000
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    5.9982    1.9541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3792    2.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1002    1.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5193   -0.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3165    1.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4919    1.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1032    1.1402    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5390    0.4397    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1503   -0.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3258   -0.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101    0.3853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2786    1.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9346    0.3581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9749   -0.2608    0.0000 C   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  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  6  0  0  0
  8 10  1  6  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  6  0  0  0
 11 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  1  1  0  0  0
 14 21  1  1  0  0  0
 13 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 11 26  1  1  0  0  0
  5 27  1  6  0  0  0
  3 28  1  1  0  0  0
 28 29  1  0  0  0  0
 30 29  1  6  0  0  0
 30 31  1  0  0  0  0
  2 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 30 35  1  0  0  0  0
 34 36  1  1  0  0  0
 31 37  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0078495

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]([C@H](C)C(C)(C)O)[C@@H](OC(C)=O)[C@]1(C)O[C@]11[C@@H](O)C[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C31H52O6/c1-17(18(2)27(4,5)35)26(36-19(3)32)30(8)31(37-30)25(34)16-24-22-10-9-20-15-21(33)11-13-28(20,6)23(22)12-14-29(24,31)7/h17-18,20-26,33-35H,9-16H2,1-8H3/t17-,18-,20-,21+,22+,23-,24-,25-,26+,28-,29-,30-,31-/m0/s1

> <INCHI_KEY>
RYIUONLIZKZMQD-ZODWHVEOSA-N

> <FORMULA>
C31H52O6

> <MOLECULAR_WEIGHT>
520.751

> <EXACT_MASS>
520.376389394

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
60.63280505892806

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3S)-1-[(1'S,2R,2'S,3S,5'R,7'S,10'R,11'S,13'S,15'S)-5',13'-dihydroxy-2',3,15'-trimethylspiro[oxirane-2,14'-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane]-3-yl]-4-hydroxy-2,3,4-trimethylpentyl acetate

> <ALOGPS_LOGP>
4.30

> <JCHEM_LOGP>
3.9896754483333323

> <ALOGPS_LOGS>
-5.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.091660894209245

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.84405149138155

> <JCHEM_PKA_STRONGEST_BASIC>
-1.356449636058613

> <JCHEM_POLAR_SURFACE_AREA>
99.52

> <JCHEM_REFRACTIVITY>
141.8894

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3S)-1-[(1'S,2R,2'S,3S,5'R,7'S,10'R,11'S,13'S,15'S)-5',13'-dihydroxy-2',3,15'-trimethylspiro[oxirane-2,14'-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane]-3-yl]-4-hydroxy-2,3,4-trimethylpentyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       5.226  -0.436   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.412   0.872   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.138   2.230   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.677   2.281   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.490   0.973   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.765  -0.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.985   1.343   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.096   2.879   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.669   3.459   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      10.403   3.692   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      10.501   1.072   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       9.509  -0.105   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      11.988   0.671   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.384  -0.817   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.293  -1.904   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.689  -3.392   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.084  -4.881   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.177  -2.997   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      10.200  -3.788   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.806  -1.503   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.871  -1.219   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      13.079   1.758   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      12.683   3.246   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      11.197   3.648   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      13.774   4.333   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.387   2.332   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.436  -0.242   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.324   3.537   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.785   3.487   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.059   2.128   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.873   0.821   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.147  -0.538   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.608  -0.588   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.205   0.719   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.520   2.078   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.745   0.668   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       3.686  -0.487   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   31                                                  
CONECT    3    2    4   28                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7   27                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   11   12                                             
CONECT    8    7    9   10                                                  
CONECT    9    8    4                                                       
CONECT   10    8                                                            
CONECT   11    7   12   13   26                                             
CONECT   12   11    7                                                       
CONECT   13   11   14   22                                                  
CONECT   14   13   15   21                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16                                                            
CONECT   20   15                                                            
CONECT   21   14                                                            
CONECT   22   13   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   11                                                            
CONECT   27    5                                                            
CONECT   28    3   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30    2   32   37                                             
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34   30                                                       
CONECT   36   34                                                            
CONECT   37   31                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₅₂O₆

Average Mass

520.7510 Da

Monoisotopic Mass

520.37639 Da

IUPAC Name

(1R,2S,3S)-1-[(1'S,2R,2'S,3S,5'R,7'S,10'R,11'S,13'S,15'S)-5',13'-dihydroxy-2',3,15'-trimethylspiro[oxirane-2,14'-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane]-3-yl]-4-hydroxy-2,3,4-trimethylpentyl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]([C@H](C)C(C)(C)O)[C@@H](OC(C)=O)[C@]1(C)O[C@]11[C@@H](O)C[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

InChI Identifier

InChI=1S/C31H52O6/c1-17(18(2)27(4,5)35)26(36-19(3)32)30(8)31(37-30)25(34)16-24-22-10-9-20-15-21(33)11-13-28(20,6)23(22)12-14-29(24,31)7/h17-18,20-26,33-35H,9-16H2,1-8H3/t17-,18-,20-,21+,22+,23-,24-,25-,26+,28-,29-,30-,31-/m0/s1

InChI Key

RYIUONLIZKZMQD-ZODWHVEOSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Isis hippuris	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Ergostane steroids

Direct Parent

Ergosterols and derivatives

Alternative Parents

Substituents

Ergosterol-skeleton
3-hydroxysteroid
Hydroxysteroid
16-beta-hydroxysteroid
16-hydroxysteroid
3-alpha-hydroxysteroid
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
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	4.3	ALOGPS
logP	3.99	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	13.84	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	99.52 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	141.89 m³·mol⁻¹	ChemAxon
Polarizability	60.63 Å³	ChemAxon
Number of Rings	5	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00042582

Chemspider ID

9838343

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11663608

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (-)-Hippuristerol F (NP0078495)

MOL for NP0078495 ((-)-Hippuristerol F)

3D MOL for NP0078495 ((-)-Hippuristerol F)

3D SDF for NP0078495 ((-)-Hippuristerol F)

3D-SDF for NP0078495 ((-)-Hippuristerol F)

PDB for NP0078495 ((-)-Hippuristerol F)

3D PDB for NP0078495 ((-)-Hippuristerol F)

SMILES for NP0078495 ((-)-Hippuristerol F)

INCHI for NP0078495 ((-)-Hippuristerol F)

Structure for NP0078495 ((-)-Hippuristerol F)

3D Structure for NP0078495 ((-)-Hippuristerol F)