NP-MRD: Showing NP-Card for 3-[(1r,2r,4ar,4bs,6ar,10ar,12ar)-2-(2-hydroxypropan-2-yl)-1,4a,4b,6a,9,9-hexamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2h-chrysen-1-yl]propanoic acid (NP0238217)

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Record Information

Version

2.0

Created at

2022-09-06 21:34:17 UTC

Updated at

2022-09-06 21:34:17 UTC

NP-MRD ID

NP0238217

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[(1r,2r,4ar,4bs,6ar,10ar,12ar)-2-(2-hydroxypropan-2-yl)-1,4a,4b,6a,9,9-hexamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2h-chrysen-1-yl]propanoic acid

Description

Dysoxyhainic Acid I, also known as dysoxyhainate I, belongs to the class of organic compounds known as steroid acids. Steroid acids are compounds containing a carboxyl group attached to a steroid backbone. Based on a literature review very few articles have been published on Dysoxyhainic Acid I.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062223342D          

 33 36  0  0  1  0            999 V2000
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    4.1124   -2.6861    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  6 32  1  0  0  0  0
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  2 33  1  0  0  0  0
M  END

     RDKit          3D

 83 86  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309062223342D          

 33 36  0  0  1  0            999 V2000
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  2  3  1  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  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  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  2  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 15 30  1  0  0  0  0
 10 30  1  0  0  0  0
 30 31  1  6  0  0  0
 32 12  1  1  0  0  0
  6 32  1  0  0  0  0
 32 33  1  0  0  0  0
  2 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0238217

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)(O)[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@@H]4CC(C)(C)CC[C@]4(C)CC[C@@]23C)[C@@]1(C)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O3/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6,13-12-24(31)32)22(26(3,4)33)11-14-30(23,29)8/h9,21-23,33H,10-19H2,1-8H3,(H,31,32)/t21-,22-,23+,27+,28-,29+,30+/m0/s1

> <INCHI_KEY>
VPHICJIOOFDSDE-CFYIDONUSA-N

> <FORMULA>
C30H50O3

> <MOLECULAR_WEIGHT>
458.727

> <EXACT_MASS>
458.37599547

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
55.97855134016095

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(1R,2R,4aR,4bS,6aR,10aR,12aR)-2-(2-hydroxypropan-2-yl)-1,4a,4b,6a,9,9-hexamethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,12,12a-hexadecahydrochrysen-1-yl]propanoic acid

> <JCHEM_LOGP>
6.528796629000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.85991838625797

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.787129345617055

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6730733095746854

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
135.74439999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1R,2R,4aR,4bS,6aR,10aR,12aR)-2-(2-hydroxypropan-2-yl)-1,4a,4b,6a,9,9-hexamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       5.636  -1.146   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.660  -2.686   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.140  -2.442   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.156  -4.141   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.164  -5.305   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.677  -5.014   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.172  -6.469   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.685  -6.178   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.197  -5.887   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.701  -4.432   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.709  -5.596   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.693  -3.268   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.197  -1.813   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.709  -1.522   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.717  -2.686   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.230  -2.395   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.551  -1.604   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.680  -0.956   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.652   0.239   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.103   1.678   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      15.074   2.873   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      12.582   1.921   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      15.238  -3.559   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.750  -3.268   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.041  -4.780   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.459  -1.756   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      18.262  -2.977   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      14.734  -5.014   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.221  -5.305   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.213  -4.141   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.661  -5.615   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.181  -3.559   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.172  -2.395   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   33                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   32                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   30                                             
CONECT   11   10                                                            
CONECT   12   10   13   32                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   30                                                  
CONECT   16   15   17   18   23                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   16   24   28                                                  
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24                                                            
CONECT   28   23   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   15   10   31                                             
CONECT   31   30                                                            
CONECT   32   12    6   33                                                  
CONECT   33   32    2                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

View in JSmol

Synonyms

Value	Source
Dysoxyhainate I	Generator

Chemical Formula

C₃₀H₅₀O₃

Average Mass

458.7270 Da

Monoisotopic Mass

458.37600 Da

IUPAC Name

3-[(1R,2R,4aR,4bS,6aR,10aR,12aR)-2-(2-hydroxypropan-2-yl)-1,4a,4b,6a,9,9-hexamethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,12,12a-hexadecahydrochrysen-1-yl]propanoic acid

Traditional Name

3-[(1R,2R,4aR,4bS,6aR,10aR,12aR)-2-(2-hydroxypropan-2-yl)-1,4a,4b,6a,9,9-hexamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]propanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)(O)[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@@H]4CC(C)(C)CC[C@]4(C)CC[C@@]23C)[C@@]1(C)CCC(O)=O

InChI Identifier

InChI=1S/C30H50O3/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6,13-12-24(31)32)22(26(3,4)33)11-14-30(23,29)8/h9,21-23,33H,10-19H2,1-8H3,(H,31,32)/t21-,22-,23+,27+,28-,29+,30+/m0/s1

InChI Key

VPHICJIOOFDSDE-CFYIDONUSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid acids. Steroid acids are compounds containing a carboxyl group attached to a steroid backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid acids

Direct Parent

Steroid acids

Alternative Parents

Substituents

Diterpenoid
Steroid acid
17-hydroxysteroid
Hydroxysteroid
Carbocyclic fatty acid
Hydroxy fatty acid
Fatty acyl
Tertiary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxide
Alcohol
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	6.53	ChemAxon
pKa (Strongest Acidic)	4.79	ChemAxon
pKa (Strongest Basic)	-0.67	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	135.74 m³·mol⁻¹	ChemAxon
Polarizability	55.98 Å³	ChemAxon
Number of Rings	4	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

26381289

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53316505

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-[(1r,2r,4ar,4bs,6ar,10ar,12ar)-2-(2-hydroxypropan-2-yl)-1,4a,4b,6a,9,9-hexamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2h-chrysen-1-yl]propanoic acid (NP0238217)

MOL for NP0238217 (3-[(1r,2r,4ar,4bs,6ar,10ar,12ar)-2-(2-hydroxypropan-2-yl)-1,4a,4b,6a,9,9-hexamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2h-chrysen-1-yl]propanoic acid)

3D MOL for NP0238217 (3-[(1r,2r,4ar,4bs,6ar,10ar,12ar)-2-(2-hydroxypropan-2-yl)-1,4a,4b,6a,9,9-hexamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2h-chrysen-1-yl]propanoic acid)

3D SDF for NP0238217 (3-[(1r,2r,4ar,4bs,6ar,10ar,12ar)-2-(2-hydroxypropan-2-yl)-1,4a,4b,6a,9,9-hexamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2h-chrysen-1-yl]propanoic acid)

3D-SDF for NP0238217 (3-[(1r,2r,4ar,4bs,6ar,10ar,12ar)-2-(2-hydroxypropan-2-yl)-1,4a,4b,6a,9,9-hexamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2h-chrysen-1-yl]propanoic acid)

PDB for NP0238217 (3-[(1r,2r,4ar,4bs,6ar,10ar,12ar)-2-(2-hydroxypropan-2-yl)-1,4a,4b,6a,9,9-hexamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2h-chrysen-1-yl]propanoic acid)

3D PDB for NP0238217 (3-[(1r,2r,4ar,4bs,6ar,10ar,12ar)-2-(2-hydroxypropan-2-yl)-1,4a,4b,6a,9,9-hexamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2h-chrysen-1-yl]propanoic acid)

SMILES for NP0238217 (3-[(1r,2r,4ar,4bs,6ar,10ar,12ar)-2-(2-hydroxypropan-2-yl)-1,4a,4b,6a,9,9-hexamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2h-chrysen-1-yl]propanoic acid)

INCHI for NP0238217 (3-[(1r,2r,4ar,4bs,6ar,10ar,12ar)-2-(2-hydroxypropan-2-yl)-1,4a,4b,6a,9,9-hexamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2h-chrysen-1-yl]propanoic acid)

Structure for NP0238217 (3-[(1r,2r,4ar,4bs,6ar,10ar,12ar)-2-(2-hydroxypropan-2-yl)-1,4a,4b,6a,9,9-hexamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2h-chrysen-1-yl]propanoic acid)

3D Structure for NP0238217 (3-[(1r,2r,4ar,4bs,6ar,10ar,12ar)-2-(2-hydroxypropan-2-yl)-1,4a,4b,6a,9,9-hexamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2h-chrysen-1-yl]propanoic acid)