NP-MRD: Showing NP-Card for (+)-Camelliol B (NP0082495)

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Record Information

Version

2.0

Created at

2022-04-29 03:32:39 UTC

Updated at

2022-04-29 03:32:39 UTC

NP-MRD ID

NP0082495

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Camelliol B

Description

(4S,8E)-11-[(4aR,8aR)-2,4a,7,7-tetramethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-4,8-dimethyl-5-(propan-2-ylidene)undec-8-en-1-ol belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. (+)-Camelliol B is found in Camellia oleifera and Camellia sasanqua . Based on a literature review very few articles have been published on (4S,8E)-11-[(4aR,8aR)-2,4a,7,7-tetramethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-4,8-dimethyl-5-(propan-2-ylidene)undec-8-en-1-ol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292205322D          

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M  END

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 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  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
 22 27  1  1  0  0  0
 15 28  1  0  0  0  0
  4 29  1  6  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0082495

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H](CCCO)C(CC\C(C)=C\CCC1=C(C)CC[C@@]2(C)CCC(C)(C)C[C@@H]12)=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H52O/c1-22(2)26(24(4)12-10-20-31)15-14-23(3)11-9-13-27-25(5)16-17-30(8)19-18-29(6,7)21-28(27)30/h11,24,28,31H,9-10,12-21H2,1-8H3/b23-11+/t24-,28-,30-/m0/s1

> <INCHI_KEY>
KIXZDOGILWAHJH-RCBVHPIFSA-N

> <FORMULA>
C30H52O

> <MOLECULAR_WEIGHT>
428.745

> <EXACT_MASS>
428.401816294

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
56.09729998474796

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,8E)-11-[(4aR,8aR)-2,4a,7,7-tetramethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-4,8-dimethyl-5-(propan-2-ylidene)undec-8-en-1-ol

> <ALOGPS_LOGP>
7.57

> <JCHEM_LOGP>
8.425612129333333

> <ALOGPS_LOGS>
-5.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.855589982612845

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9871649416051413

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
139.4499

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.78e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,8E)-11-[(4aR,8aR)-2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydronaphthalen-1-yl]-4,8-dimethyl-5-(propan-2-ylidene)undec-8-en-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0     -14.670   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -14.670   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -13.337  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.003   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -12.003   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -13.337   3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.669   3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.336   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.002   3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -10.669   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.336   5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.002   7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.002   9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.668  10.010   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.002  12.320   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.002  13.860   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -9.336  11.550   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.335  12.320   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.667  12.320   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.000  12.320   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -5.335  13.860   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -16.210   2.364   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -15.487   3.616   0.000  0.00  0.00           C+0
CONECT    1    2    6   30   31                                             
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   10   29                                             
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   12                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    4                                                       
CONECT   11    8                                                            
CONECT   12    7   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   28                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   18   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   22                                                            
CONECT   28   15                                                            
CONECT   29    4                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   64    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₅₂O

Average Mass

428.7450 Da

Monoisotopic Mass

428.40182 Da

IUPAC Name

(4S,8E)-11-[(4aR,8aR)-2,4a,7,7-tetramethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-4,8-dimethyl-5-(propan-2-ylidene)undec-8-en-1-ol

Traditional Name

(4S,8E)-11-[(4aR,8aR)-2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydronaphthalen-1-yl]-4,8-dimethyl-5-(propan-2-ylidene)undec-8-en-1-ol

CAS Registry Number

Not Available

SMILES

C[C@@H](CCCO)C(CC\C(C)=C\CCC1=C(C)CC[C@@]2(C)CCC(C)(C)C[C@@H]12)=C(C)C

InChI Identifier

InChI=1S/C30H52O/c1-22(2)26(24(4)12-10-20-31)15-14-23(3)11-9-13-27-25(5)16-17-30(8)19-18-29(6,7)21-28(27)30/h11,24,28,31H,9-10,12-21H2,1-8H3/b23-11+/t24-,28-,30-/m0/s1

InChI Key

KIXZDOGILWAHJH-RCBVHPIFSA-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
Camellia oleifera	LOTUS Database	35616633
Camellia sasanqua	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Long chain fatty alcohol
Fatty alcohol
Fatty acyl
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
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	7.57	ALOGPS
logP	8.43	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	16.86	ChemAxon
pKa (Strongest Basic)	-2	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	10	ChemAxon
Refractivity	139.45 m³·mol⁻¹	ChemAxon
Polarizability	56.1 Å³	ChemAxon
Number of Rings	2	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

162789530

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (+)-Camelliol B (NP0082495)

MOL for NP0082495 ((+)-Camelliol B)

3D MOL for NP0082495 ((+)-Camelliol B)

3D SDF for NP0082495 ((+)-Camelliol B)

3D-SDF for NP0082495 ((+)-Camelliol B)

PDB for NP0082495 ((+)-Camelliol B)

3D PDB for NP0082495 ((+)-Camelliol B)

SMILES for NP0082495 ((+)-Camelliol B)

INCHI for NP0082495 ((+)-Camelliol B)

Structure for NP0082495 ((+)-Camelliol B)

3D Structure for NP0082495 ((+)-Camelliol B)