NP-MRD: Showing NP-Card for campestanol (NP0050002)

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Record Information

Version

2.0

Created at

2022-03-17 21:21:36 UTC

Updated at

2022-03-17 21:21:36 UTC

NP-MRD ID

NP0050002

Secondary Accession Numbers

None

Natural Product Identification

Common Name

campestanol

Description

Campestanol 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. campestanol is found in Alsophila spinulosa, Amphilectus fucorum, Arabidopsis thaliana, Avena sativa, Axinella aruensis, Cannabis sativa, Catharanthus roseus, Clerodendrum chinense, Clerodendrum fragrans, Costus spiralis, Cymodocea nodosa, Dioscorea oppositifolia, Dioscorea polystachya, Diplopterygium glaucum, Gleichenia japonica, Halocynthia aurantium, Kalanchoe petitiana, Nicotiana tabacum, Nigella sativa, Ophiognomonia leptostyla, Ornithopus sativus, Petrosia ficiformis, Phallusia nigra, Posidonia oceanica, Pyrocystis lunula, Scrippsiella trochoidea, Setaria italica and Zea mays. Campestanol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241215252D          

 29 32  0  0  0  0            999 V2000
   -2.3030    0.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3030   -0.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0179   -0.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7315   -0.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7315   -1.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4465   -2.0568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0179   -2.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3030   -1.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5894   -2.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8743   -1.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8743   -0.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1595   -0.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6242   -0.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1095    0.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6242    0.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8799    1.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2955    2.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5894   -0.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5894    0.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8743    0.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1595    0.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743    1.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6869    1.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2699    1.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0660    1.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2805    2.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4465    0.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    0.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4359   -0.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 18  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
  5  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END


  Mrv0541 02241215252D          

 29 32  0  0  0  0            999 V2000
   -2.3030    0.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3030   -0.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0179   -0.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7315   -0.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7315   -1.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4465   -2.0568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0179   -2.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3030   -1.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5894   -2.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8743   -1.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8743   -0.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1595   -0.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6242   -0.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1095    0.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6242    0.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8799    1.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2955    2.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5894   -0.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5894    0.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8743    0.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1595    0.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743    1.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6869    1.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2699    1.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0660    1.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2805    2.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4465    0.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    0.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4359   -0.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 18  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
  5  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0050002

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(C)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H50O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-26,29H,7-17H2,1-6H3

> <INCHI_KEY>
ARYTXMNEANMLMU-UHFFFAOYSA-N

> <FORMULA>
C28H50O

> <MOLECULAR_WEIGHT>
402.696

> <EXACT_MASS>
402.386166222

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
52.82468318561594

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-(5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-ol

> <ALOGPS_LOGP>
6.86

> <JCHEM_LOGP>
7.805487608333333

> <ALOGPS_LOGS>
-7.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.296396321121705

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3569562491413656

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
124.31509999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.31e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-(5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.299   0.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.299  -1.529   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.633  -0.760   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.965  -1.529   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.965  -3.069   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -8.300  -3.839   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -5.633  -3.839   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.299  -3.069   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.967  -3.839   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.632  -3.069   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.632  -1.529   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.298  -0.760   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.165  -1.234   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.071   0.010   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.165   1.258   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.642   2.720   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.552   3.811   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.967  -0.760   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.967   0.780   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.632   1.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.298   0.780   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.139   2.312   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.149   3.041   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.237   1.953   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.723   2.351   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.124   3.839   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.300   1.661   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.814   1.263   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.414  -0.226   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8   18                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    2    7    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   18                                                  
CONECT   12   11   13   21                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17   23                                                  
CONECT   17   16                                                            
CONECT   18    2   11   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   12   15   20   22                                             
CONECT   22   21                                                            
CONECT   23   16   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25                                                            
CONECT   27   28                                                            
CONECT   28   25   27   29                                                  
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₅₀O

Average Mass

402.6960 Da

Monoisotopic Mass

402.38617 Da

IUPAC Name

14-(5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-ol

Traditional Name

14-(5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-ol

CAS Registry Number

Not Available

SMILES

CC(C)C(C)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C

InChI Identifier

InChI=1S/C28H50O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-26,29H,7-17H2,1-6H3

InChI Key

ARYTXMNEANMLMU-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Agaricus bisporus	FooDB	PHYTOHUB
Alsophila spinulosa	LOTUS Database	35616633
Amphilectus fucorum	LOTUS Database	35616633
Anacardium occidentale	FooDB	PHYTOHUB
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Arabidopsis thaliana	LOTUS Database	35616633
Arachis hypogaea	FooDB	PHYTOHUB
Avena sativa	LOTUS Database	35616633
Axinella aruensis	LOTUS Database	35616633
Bertholletia excelsa	FooDB	PHYTOHUB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Brassica napus var. napus	FooDB	USDA
Brassica oleracea var. italica	FooDB	PHYTOHUB
Bubalus bubalis	FooDB	FooDB
Cannabis sativa	LOTUS Database	35616633
Capra aegagrus hircus	FooDB	FooDB
Carya illinoinensis	FooDB	PHYTOHUB
Catharanthus roseus	LOTUS Database	35616633
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Clerodendrum chinense	LOTUS Database	35616633
Clerodendrum fragrans	LOTUS Database	35616633
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Corylus avellana	FooDB	PHYTOHUB
Costus spiralis	LOTUS Database	35616633
Cymodocea nodosa	LOTUS Database	35616633
Dioscorea oppositifolia	LOTUS Database	35616633
Dioscorea polystachya	LOTUS Database	35616633
Diplopterygium glaucum	LOTUS Database	35616633
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Gleichenia japonica	LOTUS Database	35616633
Halocynthia aurantium	LOTUS Database	35616633
Helianthus annuus L.	FooDB	PHYTOHUB
Juglans regia	FooDB	PHYTOHUB
Kalanchoe petitiana	LOTUS Database	35616633
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Linum usitatissimum	FooDB	PHYTOHUB
Macadamia	FooDB	PHYTOHUB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Nicotiana tabacum	LOTUS Database	35616633
Nigella sativa	LOTUS Database	35616633
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Ophiognomonia leptostyla	LOTUS Database	35616633
Ornithopus sativus	LOTUS Database	35616633
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Papaver	FooDB	PHYTOHUB
Petrosia ficiformis	LOTUS Database	35616633
Phallusia nigra	LOTUS Database	35616633
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Pinus	FooDB	PHYTOHUB
Pistacia vera	FooDB	PHYTOHUB
Posidonia oceanica	LOTUS Database	35616633
Prunus dulcis	FooDB	PHYTOHUB
Pyrocystis lunula	LOTUS Database	35616633
Scrippsiella trochoidea	LOTUS Database	35616633
Sesamum indicum	FooDB	PHYTOHUB
Setaria italica	LOTUS Database	35616633
Solanum lycopersicum	FooDB	PHYTOHUB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB
Triticum aestivum	FooDB	PHYTOHUB
Zea mays	LOTUS Database	35616633

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
Hydroxysteroid
3-hydroxysteroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

a brassinosteroids (CPD-710 )

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	6.86	ALOGPS
logP	7.81	ChemAxon
logS	-7.5	ALOGPS
pKa (Strongest Acidic)	18.3	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	124.32 m³·mol⁻¹	ChemAxon
Polarizability	52.82 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB030711

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Campestanol

METLIN ID

Not Available

PubChem Compound

612090

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for campestanol (NP0050002)

MOL for NP0050002 (campestanol)

3D MOL for NP0050002 (campestanol)

3D SDF for NP0050002 (campestanol)

3D-SDF for NP0050002 (campestanol)

PDB for NP0050002 (campestanol)

3D PDB for NP0050002 (campestanol)

SMILES for NP0050002 (campestanol)

INCHI for NP0050002 (campestanol)

Structure for NP0050002 (campestanol)

3D Structure for NP0050002 (campestanol)