NP-MRD: Showing NP-Card for 6b-Angeloyl-3b,8b,9b-trihydroxy-7(11)-eremophilen-12,8-olide (NP0335122)

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Record Information

Version

2.0

Created at

2024-09-10 23:59:00 UTC

Updated at

2024-09-10 23:59:00 UTC

NP-MRD ID

NP0335122

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6b-Angeloyl-3b,8b,9b-trihydroxy-7(11)-eremophilen-12,8-olide

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262302312D          

 27 29  0  0  0  0            999 V2000
    1.8500   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4782    1.6455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
  9  6  2  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14 10  2  0  0  0  0
 15 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19  5  1  0  0  0  0
 19 11  1  0  0  0  0
 19 12  1  0  0  0  0
 19 16  1  0  0  0  0
 20 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21 13  1  0  0  0  0
 22 15  1  0  0  0  0
 23 17  2  0  0  0  0
 24 18  2  0  0  0  0
 25 20  1  0  0  0  0
 26 16  1  0  0  0  0
 26 17  1  0  0  0  0
 27 18  1  0  0  0  0
 27 20  1  0  0  0  0
M  END


  Mrv2104 05262302312D          

 27 29  0  0  0  0            999 V2000
    1.8500   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8500   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4782    1.6455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
  9  6  2  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14 10  2  0  0  0  0
 15 12  1  0  0  0  0
 16 14  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19  5  1  0  0  0  0
 19 11  1  0  0  0  0
 19 12  1  0  0  0  0
 19 16  1  0  0  0  0
 20 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21 13  1  0  0  0  0
 22 15  1  0  0  0  0
 23 17  2  0  0  0  0
 24 18  2  0  0  0  0
 25 20  1  0  0  0  0
 26 16  1  0  0  0  0
 26 17  1  0  0  0  0
 27 18  1  0  0  0  0
 27 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335122

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C(/C)C(=O)OC1C2=C(C)C(=O)OC2(O)C(O)C2CCC(O)C(C)C12C

> <INCHI_IDENTIFIER>
InChI=1/C20H28O7/c1-6-9(2)17(23)26-16-14-10(3)18(24)27-20(14,25)15(22)12-7-8-13(21)11(4)19(12,16)5/h6,11-13,15-16,21-22,25H,7-8H2,1-5H3/b9-6+

> <INCHI_KEY>
MSDFIROCDXOIAM-RMKNXTFCNA-N

> <FORMULA>
C20H28O7

> <MOLECULAR_WEIGHT>
380.437

> <EXACT_MASS>
380.183503242

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
39.59387128619883

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,9,9a-trihydroxy-3,4a,5-trimethyl-2-oxo-2H,4H,4aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-4-yl (2E)-2-methylbut-2-enoate

> <JCHEM_LOGP>
2.32461828

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.723098657487759

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.290212623195357

> <JCHEM_PKA_STRONGEST_BASIC>
-2.826600616314903

> <JCHEM_POLAR_SURFACE_AREA>
113.29

> <JCHEM_REFRACTIVITY>
96.68439999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
6,9,9a-trihydroxy-3,4a,5-trimethyl-2-oxo-4H,5H,6H,7H,8H,8aH,9H-naphtho[2,3-b]furan-4-yl (2E)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       3.453  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.121  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.846  -1.941   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.788  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.454  -1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.453  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.788   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.122   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.787  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.322  -0.476   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.788  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.122   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.787  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      11.455  -0.770   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       6.121   3.850   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       3.453  -2.310   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       0.877   0.770   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.626   3.072   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       6.121  -2.310   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       3.322   2.016   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    9                                                            
CONECT    3   10                                                            
CONECT    4   11                                                            
CONECT    5   19                                                            
CONECT    6    1    9                                                       
CONECT    7    8   12                                                       
CONECT    8    7   13                                                       
CONECT    9    2    6   17                                                  
CONECT   10    3   14   18                                                  
CONECT   11    4   13   19                                                  
CONECT   12    7   15   19                                                  
CONECT   13    8   11   21                                                  
CONECT   14   10   16   20                                                  
CONECT   15   12   20   22                                                  
CONECT   16   14   19   26                                                  
CONECT   17    9   23   26                                                  
CONECT   18   10   24   27                                                  
CONECT   19    5   11   12   16                                             
CONECT   20   14   15   25   27                                             
CONECT   21   13                                                            
CONECT   22   15                                                            
CONECT   23   17                                                            
CONECT   24   18                                                            
CONECT   25   20                                                            
CONECT   26   16   17                                                       
CONECT   27   18   20                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₈O₇

Average Mass

380.4370 Da

Monoisotopic Mass

380.18350 Da

IUPAC Name

6,9,9a-trihydroxy-3,4a,5-trimethyl-2-oxo-2H,4H,4aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-4-yl (2E)-2-methylbut-2-enoate

Traditional Name

6,9,9a-trihydroxy-3,4a,5-trimethyl-2-oxo-4H,5H,6H,7H,8H,8aH,9H-naphtho[2,3-b]furan-4-yl (2E)-2-methylbut-2-enoate

CAS Registry Number

Not Available

SMILES

C\C=C(/C)C(=O)OC1C2=C(C)C(=O)OC2(O)C(O)C2CCC(O)C(C)C12C

InChI Identifier

InChI=1/C20H28O7/c1-6-9(2)17(23)26-16-14-10(3)18(24)27-20(14,25)15(22)12-7-8-13(21)11(4)19(12,16)5/h6,11-13,15-16,21-22,25H,7-8H2,1-5H3/b9-6+

InChI Key

MSDFIROCDXOIAM-RMKNXTFCNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

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	2.32	ChemAxon
pKa (Strongest Acidic)	10.29	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	96.68 m³·mol⁻¹	ChemAxon
Polarizability	39.59 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for 6b-Angeloyl-3b,8b,9b-trihydroxy-7(11)-eremophilen-12,8-olide (NP0335122)

MOL for NP0335122 (6b-Angeloyl-3b,8b,9b-trihydroxy-7(11)-eremophilen-12,8-olide)

3D MOL for NP0335122 (6b-Angeloyl-3b,8b,9b-trihydroxy-7(11)-eremophilen-12,8-olide)

3D SDF for NP0335122 (6b-Angeloyl-3b,8b,9b-trihydroxy-7(11)-eremophilen-12,8-olide)

3D-SDF for NP0335122 (6b-Angeloyl-3b,8b,9b-trihydroxy-7(11)-eremophilen-12,8-olide)

PDB for NP0335122 (6b-Angeloyl-3b,8b,9b-trihydroxy-7(11)-eremophilen-12,8-olide)

3D PDB for NP0335122 (6b-Angeloyl-3b,8b,9b-trihydroxy-7(11)-eremophilen-12,8-olide)

SMILES for NP0335122 (6b-Angeloyl-3b,8b,9b-trihydroxy-7(11)-eremophilen-12,8-olide)

INCHI for NP0335122 (6b-Angeloyl-3b,8b,9b-trihydroxy-7(11)-eremophilen-12,8-olide)

Structure for NP0335122 (6b-Angeloyl-3b,8b,9b-trihydroxy-7(11)-eremophilen-12,8-olide)

3D Structure for NP0335122 (6b-Angeloyl-3b,8b,9b-trihydroxy-7(11)-eremophilen-12,8-olide)