NP-MRD: Showing NP-Card for Minaxin C (NP0139769)

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Record Information

Version

2.0

Created at

2022-06-29 20:09:43 UTC

Updated at

2022-06-29 20:09:43 UTC

NP-MRD ID

NP0139769

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Minaxin C

Description

Minaxin C belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton. Minaxin C was first documented in 2012 (PMID: 23134417). Based on a literature review very few articles have been published on Minaxin C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292222092D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306292222092D          

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  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 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 19  1  0  0  0  0
 20 19  1  6  0  0  0
 11 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 21 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 19 31  1  6  0  0  0
 17 32  1  1  0  0  0
 16 33  1  1  0  0  0
 15 34  1  6  0  0  0
 10 35  1  1  0  0  0
  9 36  1  6  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0139769

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H38O12/c1-11(27)35-16-8-9-22(4,5)26(34)20(37-13(3)29)18(36-12(2)28)17-14(23(16,26)6)10-15(30)25(33)19(31)21(32)38-24(17,25)7/h14,16-21,31-34H,8-10H2,1-7H3/t14-,16-,17-,18+,19-,20-,21-,23-,24-,25+,26+/m0/s1

> <INCHI_KEY>
LOMSKYVSYSPQIL-IFANGNRESA-N

> <FORMULA>
C26H38O12

> <MOLECULAR_WEIGHT>
542.578

> <EXACT_MASS>
542.236326664

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
53.326993083013186

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3S,7R,8S,9R,10S,11S,13S,14R,15R)-3,8-bis(acetyloxy)-7,13,14,15-tetrahydroxy-2,6,6,11-tetramethyl-16-oxo-12-oxatetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-9-yl acetate

> <ALOGPS_LOGP>
0.58

> <JCHEM_LOGP>
-0.6793093083333334

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.581882415308323

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.79972476847088

> <JCHEM_PKA_STRONGEST_BASIC>
-3.668955794430273

> <JCHEM_POLAR_SURFACE_AREA>
186.12

> <JCHEM_REFRACTIVITY>
124.86269999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3S,7R,8S,9R,10S,11S,13S,14R,15R)-3,8-bis(acetyloxy)-7,13,14,15-tetrahydroxy-2,6,6,11-tetramethyl-16-oxo-12-oxatetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-9-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0       1.911   1.672   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.387   0.224   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.129  -0.047   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.380  -0.953   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.857  -2.402   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.341  -2.673   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.182  -4.121   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.810  -5.298   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.326  -5.027   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.850  -3.579   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.366  -3.308   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.889  -1.859   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.405  -1.588   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.928  -0.140   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       7.398  -2.766   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.937  -2.816   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.365  -4.295   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.090  -5.159   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.874  -4.214   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.358  -4.485   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.835  -5.934   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.319  -6.205   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.796  -7.653   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.325  -9.204   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.265 -10.279   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.678  -8.023   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.828  -7.111   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.305  -8.559   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.789  -8.830   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.297  -9.737   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.505  -5.709   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      10.813  -4.818   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       9.882  -1.600   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       8.069  -1.380   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       3.373  -2.131   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.803  -6.476   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -0.332  -6.332   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.028  -6.823   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   37   38                                             
CONECT    9    8   10   22   36                                             
CONECT   10    9    5   11   35                                             
CONECT   11   10   12   20                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   19   34                                             
CONECT   16   15   17   33                                                  
CONECT   17   16   18   32                                                  
CONECT   18   17   19                                                       
CONECT   19   18   15   20   31                                             
CONECT   20   19   11   21                                                  
CONECT   21   20   22   27                                                  
CONECT   22   21    9   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   21   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   19                                                            
CONECT   32   17                                                            
CONECT   33   16                                                            
CONECT   34   15                                                            
CONECT   35   10                                                            
CONECT   36    9                                                            
CONECT   37    8                                                            
CONECT   38    8                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₈O₁₂

Average Mass

542.5780 Da

Monoisotopic Mass

542.23633 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C26H38O12/c1-11(27)35-16-8-9-22(4,5)26(34)20(37-13(3)29)18(36-12(2)28)17-14(23(16,26)6)10-15(30)25(33)19(31)21(32)38-24(17,25)7/h14,16-21,31-34H,8-10H2,1-7H3/t14-,16-,17-,18+,19-,20-,21-,23-,24-,25+,26+/m0/s1

InChI Key

LOMSKYVSYSPQIL-IFANGNRESA-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 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

5-hydroxysteroid
Hydroxysteroid
12-oxosteroid
Oxosteroid
16-beta-hydroxysteroid
16-hydroxysteroid
17-hydroxysteroid
14-alpha-methylsteroid
15-oxasteroid
Naphthofuran
Tricarboxylic acid or derivatives
Monosaccharide
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Hemiacetal
Ketone
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Alcohol
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organooxygen 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

33823982

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71514754

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ma GX, Xu N, Yuan JQ, Wei H, Zheng QX, Sun ZC, Yang JS, Xu XD: Two new diterpenes, neocaesalpin MR and minaxin C, from Caesalpinia minax. J Asian Nat Prod Res. 2012;14(12):1156-61. doi: 10.1080/10286020.2012.734504. Epub 2012 Nov 8. [PubMed:23134417 ]

Showing NP-Card for Minaxin C (NP0139769)

MOL for NP0139769 (Minaxin C)

3D MOL for NP0139769 (Minaxin C)

3D SDF for NP0139769 (Minaxin C)

3D-SDF for NP0139769 (Minaxin C)

PDB for NP0139769 (Minaxin C)

3D PDB for NP0139769 (Minaxin C)

SMILES for NP0139769 (Minaxin C)

INCHI for NP0139769 (Minaxin C)

Structure for NP0139769 (Minaxin C)

3D Structure for NP0139769 (Minaxin C)