NP-MRD: Showing NP-Card for alliaonoceroid A (NP0332717)

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Record Information

Version

2.0

Created at

2024-03-21 18:01:37 UTC

Updated at

2024-09-16 20:04:24 UTC

NP-MRD ID

NP0332717

Natural Product DOI

https://doi.org/10.57994/1978

Secondary Accession Numbers

None

Natural Product Identification

Common Name

alliaonoceroid A

Description

Alliaonoceroid A belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on alliaonoceroid A.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03212418012D          

 36 40  0  0  1  0            999 V2000
    8.8147    3.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9907    3.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0933    3.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1743    2.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5695    1.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7812    1.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5976    2.7623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9928    2.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2024    3.3234    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8071    3.8846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0188    4.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2304    4.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6257    3.8098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5027    4.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8093    3.0054    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0049    3.1890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2949    2.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4699    2.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9555    3.0054    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7598    3.1890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1391    3.8098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5343    4.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7460    4.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5624    3.3234    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3788    2.5191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1672    2.7623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7719    2.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9836    1.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1952    1.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5905    2.2759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8021    2.0327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7740    3.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9766    3.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035    3.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2620    4.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8824    4.1677    0.0000 O   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  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9  2  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  1  0  0  0
 15 13  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  1  1  0  0  0
 26 24  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 21 35  1  6  0  0  0
 21 36  1  0  0  0  0
 13 36  1  0  0  0  0
M  END


  Mrv2104 03212418012D          

 36 40  0  0  1  0            999 V2000
    8.8147    3.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9907    3.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0933    3.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1743    2.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5695    1.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7812    1.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5976    2.7623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9928    2.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2024    3.3234    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8071    3.8846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0188    4.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2304    4.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6257    3.8098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5027    4.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8093    3.0054    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0049    3.1890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2949    2.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4699    2.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9555    3.0054    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7598    3.1890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1391    3.8098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5343    4.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7460    4.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5624    3.3234    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3788    2.5191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1672    2.7623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7719    2.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9836    1.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1952    1.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5905    2.2759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8021    2.0327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7740    3.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9766    3.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035    3.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2620    4.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8824    4.1677    0.0000 O   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  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9  2  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  1  0  0  0
 15 13  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  1  1  0  0  0
 26 24  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 21 35  1  6  0  0  0
 21 36  1  0  0  0  0
 13 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0332717

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CC[C@@]3(C)O[C@]4(C)CC[C@@]5([H])C(C)(C)[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3([H])[C@@]1(C)CCCC2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H52O2/c1-25(2)15-9-16-27(5)20(25)12-18-29(7)22(27)10-11-23-28(6)17-14-24(31)26(3,4)21(28)13-19-30(23,8)32-29/h20-24,31H,9-19H2,1-8H3/t20-,21-,22+,23+,24-,27-,28-,29+,30+/m0/s1

> <INCHI_KEY>
QCKRPEWTIDNVJY-VJBYBJRLSA-N

> <FORMULA>
C30H52O2

> <MOLECULAR_WEIGHT>
444.744

> <EXACT_MASS>
444.396730914

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
55.728817958960555

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3R,6R,8S,11S,12R,15R,16S,21S)-1,3,7,7,11,16,20,20-octamethyl-2-oxapentacyclo[13.8.0.0^{3,12}.0^{6,11}.0^{16,21}]tricosan-8-ol

> <JCHEM_LOGP>
7.092778430666664

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.48943221962222

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8349392241476533

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
132.96540000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,6R,8S,11S,12R,15R,16S,21S)-1,3,7,7,11,16,20,20-octamethyl-2-oxapentacyclo[13.8.0.0^{3,12}.0^{6,11}.0^{16,21}]tricosan-8-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 21-MAR-24   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-MAR-24         0                                  
HETATM    1  C   UNK     0      16.454   5.827   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.916   5.750   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.108   7.278   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.259   4.248   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.130   3.201   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.658   3.655   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.316   5.156   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.187   4.109   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.444   6.204   0.000  0.00  0.00           C+0
HETATM   10  H   UNK     0      14.573   7.251   0.000  0.00  0.00           H+0
HETATM   11  C   UNK     0      13.102   7.705   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.630   8.159   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.501   7.112   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.272   8.634   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.844   5.610   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0       9.343   5.953   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0       9.884   4.406   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.344   4.406   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.384   5.610   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0       8.885   5.953   0.000  0.00  0.00           H+0
HETATM   21  C   UNK     0       7.726   7.112   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.597   8.159   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.126   7.705   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.783   6.204   0.000  0.00  0.00           C+0
HETATM   25  H   UNK     0       4.440   4.702   0.000  0.00  0.00           H+0
HETATM   26  C   UNK     0       5.912   5.156   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.041   4.109   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.569   3.655   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.098   3.201   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.969   4.248   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.497   3.794   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.312   5.750   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.823   6.145   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.807   7.205   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.956   8.634   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       9.114   7.780   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    9                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   15                                             
CONECT    8    7                                                            
CONECT    9    7    2   10   11                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   36                                             
CONECT   14   13                                                            
CONECT   15   13    7   16   17                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21   26                                             
CONECT   20   19                                                            
CONECT   21   19   22   35   36                                             
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26   32                                             
CONECT   25   24                                                            
CONECT   26   24   19   27   28                                             
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   24   33   34                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   21                                                            
CONECT   36   21   13                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   80    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₅₂O₂

Average Mass

444.7440 Da

Monoisotopic Mass

444.39673 Da

IUPAC Name

(1R,3R,6R,8S,11S,12R,15R,16S,21S)-1,3,7,7,11,16,20,20-octamethyl-2-oxapentacyclo[13.8.0.0^{3,12}.0^{6,11}.0^{16,21}]tricosan-8-ol

Traditional Name

(1R,3R,6R,8S,11S,12R,15R,16S,21S)-1,3,7,7,11,16,20,20-octamethyl-2-oxapentacyclo[13.8.0.0^{3,12}.0^{6,11}.0^{16,21}]tricosan-8-ol

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC[C@@]3(C)O[C@]4(C)CC[C@@]5([H])C(C)(C)[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3([H])[C@@]1(C)CCCC2(C)C

InChI Identifier

InChI=1S/C30H52O2/c1-25(2)15-9-16-27(5)20(25)12-18-29(7)22(27)10-11-23-28(6)17-14-24(31)26(3,4)21(28)13-19-30(23,8)32-29/h20-24,31H,9-19H2,1-8H3/t20-,21-,22+,23+,24-,27-,28-,29+,30+/m0/s1

InChI Key

QCKRPEWTIDNVJY-VJBYBJRLSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, C6D6, experimental)	ymatsuda@cityu.edu.hk	City University of Hong Kong	Yudai Matsuda	2024-03-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C6D6, experimental)	ymatsuda@cityu.edu.hk	City University of Hong Kong	Yudai Matsuda	2024-03-21	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
alliaceus		Not Available

Chemical Taxonomy

Description

This compound 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
Oxepane
Cyclic alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
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
logP	7.09	ChemAxon
pKa (Strongest Acidic)	19.49	ChemAxon
pKa (Strongest Basic)	-0.83	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.46 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	132.97 m³·mol⁻¹	ChemAxon
Polarizability	55.73 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

139051197

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for alliaonoceroid A (NP0332717)

MOL for NP0332717 (alliaonoceroid A)

3D MOL for NP0332717 (alliaonoceroid A)

3D SDF for NP0332717 (alliaonoceroid A)

3D-SDF for NP0332717 (alliaonoceroid A)

PDB for NP0332717 (alliaonoceroid A)

3D PDB for NP0332717 (alliaonoceroid A)

SMILES for NP0332717 (alliaonoceroid A)

INCHI for NP0332717 (alliaonoceroid A)

Structure for NP0332717 (alliaonoceroid A)

3D Structure for NP0332717 (alliaonoceroid A)