NP-MRD: Showing NP-Card for 3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-10-ol (NP0310107)

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Record Information

Version

2.0

Created at

2022-09-11 05:10:40 UTC

Updated at

2022-09-11 05:10:40 UTC

NP-MRD ID

NP0310107

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-10-ol

Description

4-Hydroxy-6-tetracosanone belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. 4-Hydroxy-6-tetracosanone is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 4-Hydroxy-6-tetracosanone has been detected, but not quantified in, fats and oils. 3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-10-ol is found in Salvia fruticosa. This could make 4-hydroxy-6-tetracosanone a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241208362D          

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M  END

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M  END


  Mrv0541 02241208362D          

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 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  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
 17 25  1  0  0  0  0
 17 28  1  0  0  0  0
 18 27  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0310107

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=C)C1CCC2(C)CCC3(C)C(CCC4C5(C)CC(O)CC(C)(C)C5CCC34C)C12

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O/c1-19(2)21-11-13-27(5)15-16-29(7)22(25(21)27)9-10-24-28(6)18-20(31)17-26(3,4)23(28)12-14-30(24,29)8/h20-25,31H,1,9-18H2,2-8H3

> <INCHI_KEY>
IVRKNAACXHGMPI-UHFFFAOYSA-N

> <FORMULA>
C30H50O

> <MOLECULAR_WEIGHT>
426.7174

> <EXACT_MASS>
426.386166222

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
53.68485998111646

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-16-ol

> <ALOGPS_LOGP>
5.89

> <JCHEM_LOGP>
7.292139021000001

> <ALOGPS_LOGS>
-6.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.302542527633097

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9168678984132831

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
131.06229999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.04e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-16-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      -4.664  -2.044   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.664  -3.588   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.328  -4.360   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.995  -3.588   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.995  -2.044   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.328  -1.275   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.660  -4.360   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.673  -3.588   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.673  -2.044   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.660  -1.275   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.003  -1.275   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.003   0.261   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.673   1.028   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.660   0.261   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.333  -2.044   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.661  -1.275   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.661   0.261   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.333   1.028   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.999  -1.275   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.664  -5.132   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.995  -5.132   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.995  -0.500   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.673  -0.500   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.003  -2.819   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.796   1.288   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.168   2.685   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.642   2.518   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.999  -0.500   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.602   3.660   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.071   5.132   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.095   3.331   0.000  0.00  0.00           C+0
CONECT    1    2    6   19                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   20   21                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   22                                             
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   23                                             
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15   24                                             
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   25   28                                             
CONECT   18   12   17   27                                                  
CONECT   19    1                                                            
CONECT   20    3                                                            
CONECT   21    3                                                            
CONECT   22    5                                                            
CONECT   23    9                                                            
CONECT   24   11                                                            
CONECT   25   17   26                                                       
CONECT   26   25   27                                                       
CONECT   27   18   26   29                                                  
CONECT   28   17                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   70    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₅₀O

Average Mass

426.7174 Da

Monoisotopic Mass

426.38617 Da

IUPAC Name

1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-16-ol

Traditional Name

1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-16-ol

CAS Registry Number

Not Available

SMILES

CC(=C)C1CCC2(C)CCC3(C)C(CCC4C5(C)CC(O)CC(C)(C)C5CCC34C)C12

InChI Identifier

InChI=1S/C30H50O/c1-19(2)21-11-13-27(5)15-16-29(7)22(25(21)27)9-10-24-28(6)18-20(31)17-26(3,4)23(28)12-14-30(24,29)8/h20-25,31H,1,9-18H2,2-8H3

InChI Key

IVRKNAACXHGMPI-UHFFFAOYSA-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
Salvia fruticosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Long-chain fatty alcohols

Alternative Parents

Substituents

Long chain fatty alcohol
Beta-hydroxy ketone
Secondary alcohol
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	5.89	ALOGPS
logP	7.29	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	19.3	ChemAxon
pKa (Strongest Basic)	-0.92	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	1	ChemAxon
Refractivity	131.06 m³·mol⁻¹	ChemAxon
Polarizability	53.68 Å³	ChemAxon
Number of Rings	5	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

HMDB0035636

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB014344

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

131751823

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-10-ol (NP0310107)

MOL for NP0310107 (3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-10-ol)

3D MOL for NP0310107 (3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-10-ol)

3D SDF for NP0310107 (3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-10-ol)

3D-SDF for NP0310107 (3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-10-ol)

PDB for NP0310107 (3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-10-ol)

3D PDB for NP0310107 (3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-10-ol)

SMILES for NP0310107 (3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-10-ol)

INCHI for NP0310107 (3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-10-ol)

Structure for NP0310107 (3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-10-ol)

3D Structure for NP0310107 (3a,5a,5b,8,8,11a-hexamethyl-1-(prop-1-en-2-yl)-hexadecahydrocyclopenta[a]chrysen-10-ol)