NP-MRD: Showing NP-Card for (+)-Betunal (NP0064276)

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Record Information

Version

2.0

Created at

2022-04-28 08:32:27 UTC

Updated at

2022-04-28 08:32:27 UTC

NP-MRD ID

NP0064276

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Betunal

Description

ZINC38263478 belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (+)-Betunal is found in Bersama swinnyi, Bersama swinyi, Cichorium intybus , Diospyros canaliculata, Diospyros discolor , Diospyros eriantha, Jasminum lanceolarium, Melaleuca ericifolia, Melaleuca leucadendra, Melaleuca leucadendron , Sarracenia flava and Zizphus cambodiana. Based on a literature review very few articles have been published on ZINC38263478.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282210322D          

 32 36  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652304282210322D          

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 22 24  1  0  0  0  0
 16 25  1  1  0  0  0
 25 26  2  0  0  0  0
 11 27  1  6  0  0  0
  8 28  1  1  0  0  0
  5 29  1  1  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  2 32  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0064276

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@H]12)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h18,20-25,32H,1,8-17H2,2-7H3/t20-,21+,22-,23+,24-,25-,27-,28+,29+,30+/m0/s1

> <INCHI_KEY>
FELCJAPFJOPHSD-VUFVRDRTSA-N

> <FORMULA>
C30H48O2

> <MOLECULAR_WEIGHT>
440.712

> <EXACT_MASS>
440.365430786

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
53.54807072324202

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5S,8R,9S,10R,13R,14R,17S,19R)-17-hydroxy-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-5-carbaldehyde

> <ALOGPS_LOGP>
5.35

> <JCHEM_LOGP>
6.481122827666669

> <ALOGPS_LOGS>
-6.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.48943339017772

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351216011238239

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
131.7001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.59e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,8R,9S,10R,13R,14R,17S,19R)-17-hydroxy-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-5-carbaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       9.931   1.521   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.681   2.866   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.890   4.188   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.351   4.165   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.601   2.819   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.391   1.498   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.061   2.796   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.271   4.118   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.021   5.463   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.560   5.486   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.731   4.094   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.982   2.749   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.772   1.427   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.312   1.451   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.442   2.726   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.651   4.048   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.401   5.393   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.941   5.416   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.850   3.704   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.987   2.171   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.429   1.566   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.772   0.064   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.357  -0.983   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.244  -0.389   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.273   5.280   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.801   5.095   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.481   5.440   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.409   5.652   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.851   1.474   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.921   5.728   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.184   5.024   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      12.220   2.890   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   32                                                  
CONECT    3    2    4   30   31                                             
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7   29                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   14                                                  
CONECT    8    7    9   11   28                                             
CONECT    9    8   10                                                       
CONECT   10    9    4                                                       
CONECT   11    8   12   18   27                                             
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    7                                                       
CONECT   15   12   16   21                                                  
CONECT   16   15   17   19   25                                             
CONECT   17   16   18                                                       
CONECT   18   17   11                                                       
CONECT   19   16   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   15   22                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   16   26                                                       
CONECT   26   25                                                            
CONECT   27   11                                                            
CONECT   28    8                                                            
CONECT   29    5                                                            
CONECT   30    3                                                            
CONECT   31    3                                                            
CONECT   32    2                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   72    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₈O₂

Average Mass

440.7120 Da

Monoisotopic Mass

440.36543 Da

IUPAC Name

(1R,2R,5S,8R,9S,10R,13R,14R,17S,19R)-17-hydroxy-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-5-carbaldehyde

Traditional Name

(1R,2R,5S,8R,9S,10R,13R,14R,17S,19R)-17-hydroxy-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-5-carbaldehyde

CAS Registry Number

Not Available

SMILES

CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@H]12)C=O

InChI Identifier

InChI=1S/C30H48O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h18,20-25,32H,1,8-17H2,2-7H3/t20-,21+,22-,23+,24-,25-,27-,28+,29+,30+/m0/s1

InChI Key

FELCJAPFJOPHSD-VUFVRDRTSA-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
Bersama swinnyi	LOTUS Database	35616633
Bersama swinyi	Plant	KNApSAcK
Cichorium intybus	Plant	KNApSAcK
Diospyros canaliculata	Plant	KNApSAcK
Diospyros discolor	Plant	KNApSAcK
Diospyros eriantha	Plant	KNApSAcK
Jasminum lanceolarium	Plant	KNApSAcK
Melaleuca ericifolia	Plant	KNApSAcK
Melaleuca leucadendra	LOTUS Database	35616633
Melaleuca leucadendron	Plant	KNApSAcK
Sarracenia flava	Plant	KNApSAcK
Zizphus cambodiana	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
18-oxosteroid
Oxosteroid
Steroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Alcohol
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	5.35	ALOGPS
logP	6.48	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	19.49	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	131.7 m³·mol⁻¹	ChemAxon
Polarizability	53.55 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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

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

124407318

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (+)-Betunal (NP0064276)

MOL for NP0064276 ((+)-Betunal)

3D MOL for NP0064276 ((+)-Betunal)

3D SDF for NP0064276 ((+)-Betunal)

3D-SDF for NP0064276 ((+)-Betunal)

PDB for NP0064276 ((+)-Betunal)

3D PDB for NP0064276 ((+)-Betunal)

SMILES for NP0064276 ((+)-Betunal)

INCHI for NP0064276 ((+)-Betunal)

Structure for NP0064276 ((+)-Betunal)

3D Structure for NP0064276 ((+)-Betunal)