NP-MRD: Showing NP-Card for 5,8-Epoxy-5,8-dihydro-10'-apo-b,y-carotene-3,10'-diol (NP0336960)

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Record Information

Version

2.0

Created at

2024-09-11 08:36:40 UTC

Updated at

2024-09-11 08:36:40 UTC

NP-MRD ID

NP0336960

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5,8-Epoxy-5,8-dihydro-10'-apo-b,y-carotene-3,10'-diol

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262311082D          

 30 31  0  0  0  0            999 V2000
    0.6538    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7788    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1681    0.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1075    0.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371    2.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3038    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1288    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6038    5.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8913    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5413    5.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7788    5.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0163    6.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0663    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3663    5.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8413    6.5242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 14 10  2  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 20  1  1  0  0  0  0
 20 11  2  0  0  0  0
 20 13  1  0  0  0  0
 21  2  1  0  0  0  0
 21 12  2  0  0  0  0
 21 14  1  0  0  0  0
 22  3  1  0  0  0  0
 22 15  2  0  0  0  0
 23 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 17  1  0  0  0  0
 24 22  1  0  0  0  0
 25 17  2  0  0  0  0
 26  4  1  0  0  0  0
 26  5  1  0  0  0  0
 26 18  1  0  0  0  0
 26 25  1  0  0  0  0
 27  6  1  0  0  0  0
 27 19  1  0  0  0  0
 27 25  1  0  0  0  0
 28 16  1  0  0  0  0
 29 23  1  0  0  0  0
 30 24  1  0  0  0  0
 30 27  1  0  0  0  0
M  END


  Mrv2104 05262311082D          

 30 31  0  0  0  0            999 V2000
    0.6538    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7788    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1681    0.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1075    0.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371    2.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3038    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1288    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6038    5.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8913    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5413    5.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7788    5.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0163    6.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0663    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3663    5.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8413    6.5242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 14 10  2  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 20  1  1  0  0  0  0
 20 11  2  0  0  0  0
 20 13  1  0  0  0  0
 21  2  1  0  0  0  0
 21 12  2  0  0  0  0
 21 14  1  0  0  0  0
 22  3  1  0  0  0  0
 22 15  2  0  0  0  0
 23 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 17  1  0  0  0  0
 24 22  1  0  0  0  0
 25 17  2  0  0  0  0
 26  4  1  0  0  0  0
 26  5  1  0  0  0  0
 26 18  1  0  0  0  0
 26 25  1  0  0  0  0
 27  6  1  0  0  0  0
 27 19  1  0  0  0  0
 27 25  1  0  0  0  0
 28 16  1  0  0  0  0
 29 23  1  0  0  0  0
 30 24  1  0  0  0  0
 30 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336960

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(\C=C\CO)=C/C=C/C=C(\C)/C=C/C=C(/C)C1OC2(C)CC(O)CC(C)(C)C2=C1

> <INCHI_IDENTIFIER>
InChI=1/C27H38O3/c1-20(11-7-8-12-21(2)14-10-16-28)13-9-15-22(3)24-17-25-26(4,5)18-23(29)19-27(25,6)30-24/h7-15,17,23-24,28-29H,16,18-19H2,1-6H3/b8-7+,13-9+,14-10+,20-11+,21-12+,22-15-

> <INCHI_KEY>
OOJOUQLXWXASLN-TVICGMDONA-N

> <FORMULA>
C27H38O3

> <MOLECULAR_WEIGHT>
410.598

> <EXACT_MASS>
410.282095084

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
49.604480037743784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2Z,4E,6E,8E,10E,12E)-14-hydroxy-6,11-dimethyltetradeca-2,4,6,8,10,12-hexaen-2-yl]-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-6-ol

> <JCHEM_LOGP>
4.314714883333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.15517099860535

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.086018582427634

> <JCHEM_PKA_STRONGEST_BASIC>
-2.312310311833812

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
133.39360000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2Z,4E,6E,8E,10E,12E)-14-hydroxy-6,11-dimethyltetradeca-2,4,6,8,10,12-hexaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol

> <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       1.220   8.177   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.920   8.177   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.090   1.509   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.914   0.123   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.934   0.123   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.429   5.144   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.300   8.177   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.840   8.177   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.320   5.510   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.460  10.845   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.530   6.844   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.610   9.511   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.220   5.510   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.920  10.845   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.090   4.176   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.230  12.179   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.990   6.844   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.150   9.511   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.320   2.843   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      12.770  12.179   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       7.591   4.383   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.126   4.089   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   21                                                            
CONECT    3   22                                                            
CONECT    4   26                                                            
CONECT    5   26                                                            
CONECT    6   27                                                            
CONECT    7    8   11                                                       
CONECT    8    7   12                                                       
CONECT    9   13   15                                                       
CONECT   10   14   16                                                       
CONECT   11    7   20                                                       
CONECT   12    8   21                                                       
CONECT   13    9   20                                                       
CONECT   14   10   21                                                       
CONECT   15    9   22                                                       
CONECT   16   10   28                                                       
CONECT   17   24   25                                                       
CONECT   18   23   26                                                       
CONECT   19   23   27                                                       
CONECT   20    1   11   13                                                  
CONECT   21    2   12   14                                                  
CONECT   22    3   15   24                                                  
CONECT   23   18   19   29                                                  
CONECT   24   17   22   30                                                  
CONECT   25   17   26   27                                                  
CONECT   26    4    5   18   25                                             
CONECT   27    6   19   25   30                                             
CONECT   28   16                                                            
CONECT   29   23                                                            
CONECT   30   24   27                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₃₈O₃

Average Mass

410.5980 Da

Monoisotopic Mass

410.28210 Da

IUPAC Name

2-[(2Z,4E,6E,8E,10E,12E)-14-hydroxy-6,11-dimethyltetradeca-2,4,6,8,10,12-hexaen-2-yl]-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-6-ol

Traditional Name

2-[(2Z,4E,6E,8E,10E,12E)-14-hydroxy-6,11-dimethyltetradeca-2,4,6,8,10,12-hexaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol

CAS Registry Number

Not Available

SMILES

C\C(\C=C\CO)=C/C=C/C=C(\C)/C=C/C=C(/C)C1OC2(C)CC(O)CC(C)(C)C2=C1

InChI Identifier

InChI=1/C27H38O3/c1-20(11-7-8-12-21(2)14-10-16-28)13-9-15-22(3)24-17-25-26(4,5)18-23(29)19-27(25,6)30-24/h7-15,17,23-24,28-29H,16,18-19H2,1-6H3/b8-7+,13-9+,14-10+,20-11+,21-12+,22-15-

InChI Key

OOJOUQLXWXASLN-TVICGMDONA-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	4.31	ChemAxon
pKa (Strongest Acidic)	15.09	ChemAxon
pKa (Strongest Basic)	-2.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.69 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	133.39 m³·mol⁻¹	ChemAxon
Polarizability	49.6 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for 5,8-Epoxy-5,8-dihydro-10'-apo-b,y-carotene-3,10'-diol (NP0336960)

MOL for NP0336960 (5,8-Epoxy-5,8-dihydro-10'-apo-b,y-carotene-3,10'-diol)

3D MOL for NP0336960 (5,8-Epoxy-5,8-dihydro-10'-apo-b,y-carotene-3,10'-diol)

3D SDF for NP0336960 (5,8-Epoxy-5,8-dihydro-10'-apo-b,y-carotene-3,10'-diol)

3D-SDF for NP0336960 (5,8-Epoxy-5,8-dihydro-10'-apo-b,y-carotene-3,10'-diol)

PDB for NP0336960 (5,8-Epoxy-5,8-dihydro-10'-apo-b,y-carotene-3,10'-diol)

3D PDB for NP0336960 (5,8-Epoxy-5,8-dihydro-10'-apo-b,y-carotene-3,10'-diol)

SMILES for NP0336960 (5,8-Epoxy-5,8-dihydro-10'-apo-b,y-carotene-3,10'-diol)

INCHI for NP0336960 (5,8-Epoxy-5,8-dihydro-10'-apo-b,y-carotene-3,10'-diol)

Structure for NP0336960 (5,8-Epoxy-5,8-dihydro-10'-apo-b,y-carotene-3,10'-diol)

3D Structure for NP0336960 (5,8-Epoxy-5,8-dihydro-10'-apo-b,y-carotene-3,10'-diol)