NP-MRD: Showing NP-Card for atralabdan C (NP0333473)

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Record Information

Version

2.0

Created at

2024-06-23 13:53:55 UTC

Updated at

2024-11-01 00:37:44 UTC

NP-MRD ID

NP0333473

Natural Product DOI

https://doi.org/10.57994/2926

Secondary Accession Numbers

None

Natural Product Identification

Common Name

atralabdan C

Description

Based on a literature review very few articles have been published on atralabdan C.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03072316282D          

 27 30  0  0  1  0            999 V2000
   -0.4738   -1.3509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2878   -1.0338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0537   -1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2971   -1.5996    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4844   -2.4031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4005   -2.0401    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0400   -2.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8410   -1.3426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0980   -2.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0653   -3.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6250   -0.6699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8843    0.1133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0786    0.0599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1815    0.5958    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3249    1.2471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9977    0.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6250    0.2580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8354    1.0557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4747    0.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1386    1.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1549    0.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0633   -0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8036   -0.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9872   -1.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2754   -0.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3884   -0.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2082   -0.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  1  6  0  0  0
  6  9  1  1  0  0  0
  9 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 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
  2 25  1  0  0  0  0
 17 25  1  0  0  0  0
 11 25  1  0  0  0  0
 14 26  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END


  Mrv2104 03072316282D          

 27 30  0  0  1  0            999 V2000
   -0.4738   -1.3509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2878   -1.0338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0537   -1.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2971   -1.5996    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4844   -2.4031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4005   -2.0401    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0400   -2.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8410   -1.3426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0980   -2.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0653   -3.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6250   -0.6699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8843    0.1133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0786    0.0599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1815    0.5958    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3249    1.2471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9977    0.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6250    0.2580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8354    1.0557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4747    0.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1386    1.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1549    0.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0633   -0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8036   -0.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9872   -1.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2754   -0.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3884   -0.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2082   -0.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  1  6  0  0  0
  6  9  1  1  0  0  0
  9 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 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
  2 25  1  0  0  0  0
 17 25  1  0  0  0  0
 11 25  1  0  0  0  0
 14 26  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0333473

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12C[C@]([H])([C@@]3([H])O[C@]([H])(C[C@]4([H])C13CCCC4(C)C)C2=C)[C@](C)(O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O2/c1-6-19(5,21)14-10-13-12(2)15-11-16-18(3,4)8-7-9-20(13,16)17(14)22-15/h6,13-17,21H,1-2,7-11H2,3-5H3/t13-,14+,15?,16-,17+,19+,20?/m0/s1

> <INCHI_KEY>
UAMRYWUPKILLHN-YDBIDFGSSA-N

> <FORMULA>
C20H30O2

> <MOLECULAR_WEIGHT>
302.458

> <EXACT_MASS>
302.224580206

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
0.0

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-[(1S,7S,9R,11R,12R)-6,6-dimethyl-14-methylidene-10-oxatetracyclo[7.4.1.0^{2,7}.0^{2,11}]tetradecan-12-yl]but-3-en-2-ol

> <JCHEM_LOGP>
3.502736026999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.350035181041358

> <JCHEM_PKA_STRONGEST_BASIC>
-3.08309461181251

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
88.56880000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(1S,7S,9R,11R,12R)-6,6-dimethyl-14-methylidene-10-oxatetracyclo[7.4.1.0^{2,7}.0^{2,11}]tetradecan-12-yl]but-3-en-2-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 07-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-MAR-23         0                                  
HETATM    1  H   UNK     0      -0.884  -2.522   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       0.537  -1.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.967  -3.135   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.555  -2.986   0.000  0.00  0.00           C+0
HETATM    5  H   UNK     0       0.904  -4.486   0.000  0.00  0.00           H+0
HETATM    6  C   UNK     0      -0.748  -3.808   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.075  -5.110   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.570  -2.506   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.050  -4.631   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.989  -6.169   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.167  -1.251   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0       1.651   0.211   0.000  0.00  0.00           H+0
HETATM   13  O   UNK     0      -0.147   0.112   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.339   1.112   0.000  0.00  0.00           C+0
HETATM   15  H   UNK     0      -0.606   2.328   0.000  0.00  0.00           H+0
HETATM   16  C   UNK     0       1.862   1.580   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.033   0.482   0.000  0.00  0.00           C+0
HETATM   18  H   UNK     0       3.426   1.971   0.000  0.00  0.00           H+0
HETATM   19  C   UNK     0       4.619   0.866   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.992   2.272   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.889   1.737   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.718  -0.237   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.233  -1.695   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.709  -2.007   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.381  -1.049   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.725  -0.635   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.255  -0.809   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   25   26                                             
CONECT    3    2    4                                                       
CONECT    4    3    5    6   11                                             
CONECT    5    4                                                            
CONECT    6    4    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6   10                                                       
CONECT   10    9                                                            
CONECT   11    4   12   13   25                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16   26                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19   25                                             
CONECT   18   17                                                            
CONECT   19   17   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24    2   17   11                                             
CONECT   26   14    2   27                                                  
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₃₀O₂

Average Mass

302.4580 Da

Monoisotopic Mass

302.22458 Da

IUPAC Name

(2R)-2-[(1S,7S,9R,11R,12R)-6,6-dimethyl-14-methylidene-10-oxatetracyclo[7.4.1.0^{2,7}.0^{2,11}]tetradecan-12-yl]but-3-en-2-ol

Traditional Name

(2R)-2-[(1S,7S,9R,11R,12R)-6,6-dimethyl-14-methylidene-10-oxatetracyclo[7.4.1.0^{2,7}.0^{2,11}]tetradecan-12-yl]but-3-en-2-ol

CAS Registry Number

Not Available

SMILES

[H][C@@]12C[C@]([H])([C@@]3([H])O[C@]([H])(C[C@]4([H])C13CCCC4(C)C)C2=C)[C@](C)(O)C=C

InChI Identifier

InChI=1S/C20H30O2/c1-6-19(5,21)14-10-13-12(2)15-11-16-18(3,4)8-7-9-20(13,16)17(14)22-15/h6,13-17,21H,1-2,7-11H2,3-5H3/t13-,14+,15?,16-,17+,19+,20?/m0/s1

InChI Key

UAMRYWUPKILLHN-YDBIDFGSSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	517844691@qq.com	Huazhong University of Science and Technology	Lin	2024-06-23	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	517844691@qq.com	Huazhong University of Science and Technology	Lin	2024-06-23	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	517844691@qq.com	Huazhong University of Science and Technology	Lin	2024-06-23	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	517844691@qq.com	Huazhong University of Science and Technology	Lin	2024-06-23	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)	517844691@qq.com	Huazhong University of Science and Technology	Lin	2024-06-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)	517844691@qq.com	Huazhong University of Science and Technology	Lin	2024-06-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)	517844691@qq.com	Huazhong University of Science and Technology	Lin	2024-06-23	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 400.132470967, CDCl₃, simulated)	517844691@qq.com	Huazhong University of Science and Technology	Lin	2024-06-23	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
atratus		Not Available

Chemical Taxonomy

Classification

Not classified

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	3.5	ChemAxon
pKa (Strongest Acidic)	14.35	ChemAxon
pKa (Strongest Basic)	-3.1	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	2	ChemAxon
Refractivity	88.57 m³·mol⁻¹	ChemAxon
Polarizability	0 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for atralabdan C (NP0333473)

MOL for NP0333473 (atralabdan C)

3D MOL for NP0333473 (atralabdan C)

3D SDF for NP0333473 (atralabdan C)

3D-SDF for NP0333473 (atralabdan C)

PDB for NP0333473 (atralabdan C)

3D PDB for NP0333473 (atralabdan C)

SMILES for NP0333473 (atralabdan C)

INCHI for NP0333473 (atralabdan C)

Structure for NP0333473 (atralabdan C)

3D Structure for NP0333473 (atralabdan C)