NP-MRD: Showing NP-Card for Sorocenol B (NP0060754)

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Record Information

Version

2.0

Created at

2022-04-28 05:44:50 UTC

Updated at

2022-04-28 05:44:50 UTC

NP-MRD ID

NP0060754

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sorocenol B

Description

2-[(1S,9R,12R)-5-hydroxy-12-(5-hydroxy-2,2-dimethyl-2H-chromene-6-carbonyl)-9-methyl-8-oxatricyclo[7.3.1.0²,⁷]Trideca-2(7),3,5,10-tetraen-11-yl]benzene-1,3-diol belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position. Sorocenol B is found in Sorocea bonplandii. Based on a literature review very few articles have been published on 2-[(1S,9R,12R)-5-hydroxy-12-(5-hydroxy-2,2-dimethyl-2H-chromene-6-carbonyl)-9-methyl-8-oxatricyclo[7.3.1.0²,⁷]Trideca-2(7),3,5,10-tetraen-11-yl]benzene-1,3-diol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282207442D          

 38 43  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652304282207442D          

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 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 20 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 19 30  1  0  0  0  0
 14 31  1  6  0  0  0
 10 31  1  0  0  0  0
 13 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 12 35  1  0  0  0  0
 34 36  1  0  0  0  0
 10 37  1  6  0  0  0
  3 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0060754

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)OC2=C(C=C1)C(O)=C(C=C2)C(=O)[C@@H]1[C@@H]2C[C@@](C)(OC3=C2C=CC(O)=C3)C=C1C1=C(O)C=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C31H28O7/c1-30(2)12-11-18-24(37-30)10-9-19(28(18)35)29(36)26-20-14-31(3,38-25-13-16(32)7-8-17(20)25)15-21(26)27-22(33)5-4-6-23(27)34/h4-13,15,20,26,32-35H,14H2,1-3H3/t20-,26-,31-/m1/s1

> <INCHI_KEY>
FBBLPDBFYMNXIE-SBAIMNNOSA-N

> <FORMULA>
C31H28O7

> <MOLECULAR_WEIGHT>
512.558

> <EXACT_MASS>
512.183503242

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
54.36749207392373

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1S,9R,12R)-5-hydroxy-12-(5-hydroxy-2,2-dimethyl-2H-chromene-6-carbonyl)-9-methyl-8-oxatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5,10-tetraen-11-yl]benzene-1,3-diol

> <ALOGPS_LOGP>
5.12

> <JCHEM_LOGP>
5.966229062000001

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.1368082633419

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.634625043583213

> <JCHEM_PKA_STRONGEST_BASIC>
-4.617301786575453

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
144.47280000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1S,9R,12R)-5-hydroxy-12-(5-hydroxy-2,2-dimethylchromene-6-carbonyl)-9-methyl-8-oxatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5,10-tetraen-11-yl]benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -4.435   2.167   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.298   3.204   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.830   2.738   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.500   1.234   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.638   0.196   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.106   0.662   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.308  -1.308   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.033   0.767   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.098  -0.767   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.275  -1.760   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.810  -1.630   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.802  -0.452   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.672   1.082   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.495   2.075   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.960   1.944   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.252   3.312   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.189   3.855   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.083   4.609   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.375   5.977   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.205   7.273   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.744   7.203   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.452   5.835   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.621   4.538   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.574   8.499   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.867   9.867   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.328   9.938   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.498   8.641   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.209  10.622   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.991  11.402   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.163   6.047   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.406   0.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.936   1.963   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.330   1.308   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.460  -0.226   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.197  -1.106   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       7.854  -0.880   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.809  -3.228   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -2.001   4.268   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   38                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5                                                            
CONECT    8    4    9   15                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   31   37                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   35                                                  
CONECT   13   12   14   32                                                  
CONECT   14   13   15   31                                                  
CONECT   15   14    8   16                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   23                                                  
CONECT   19   18   20   30                                                  
CONECT   20   19   21   27                                                  
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   21   25                                                       
CONECT   25   24   26   28   29                                             
CONECT   26   25   27                                                       
CONECT   27   26   20                                                       
CONECT   28   25                                                            
CONECT   29   25                                                            
CONECT   30   19                                                            
CONECT   31   14   10                                                       
CONECT   32   13   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34   12                                                       
CONECT   36   34                                                            
CONECT   37   10                                                            
CONECT   38    3                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₂₈O₇

Average Mass

512.5580 Da

Monoisotopic Mass

512.18350 Da

IUPAC Name

2-[(1S,9R,12R)-5-hydroxy-12-(5-hydroxy-2,2-dimethyl-2H-chromene-6-carbonyl)-9-methyl-8-oxatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5,10-tetraen-11-yl]benzene-1,3-diol

Traditional Name

2-[(1S,9R,12R)-5-hydroxy-12-(5-hydroxy-2,2-dimethylchromene-6-carbonyl)-9-methyl-8-oxatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5,10-tetraen-11-yl]benzene-1,3-diol

CAS Registry Number

Not Available

SMILES

CC1(C)OC2=C(C=C1)C(O)=C(C=C2)C(=O)[C@@H]1[C@@H]2C[C@@](C)(OC3=C2C=CC(O)=C3)C=C1C1=C(O)C=CC=C1O

InChI Identifier

InChI=1S/C31H28O7/c1-30(2)12-11-18-24(37-30)10-9-19(28(18)35)29(36)26-20-14-31(3,38-25-13-16(32)7-8-17(20)25)15-21(26)27-22(33)5-4-6-23(27)34/h4-13,15,20,26,32-35H,14H2,1-3H3/t20-,26-,31-/m1/s1

InChI Key

FBBLPDBFYMNXIE-SBAIMNNOSA-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
Sorocea bonplandii	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

2,2-dimethyl-1-benzopyrans

Alternative Parents

Substituents

2,2-dimethyl-1-benzopyran
Resorcinol
Aryl alkyl ketone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Ketone
Ether
Oxacycle
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	5.12	ALOGPS
logP	5.97	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	8.63	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.45 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	144.47 m³·mol⁻¹	ChemAxon
Polarizability	54.37 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	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

162865960

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Sorocenol B (NP0060754)

MOL for NP0060754 (Sorocenol B)

3D MOL for NP0060754 (Sorocenol B)

3D SDF for NP0060754 (Sorocenol B)

3D-SDF for NP0060754 (Sorocenol B)

PDB for NP0060754 (Sorocenol B)

3D PDB for NP0060754 (Sorocenol B)

SMILES for NP0060754 (Sorocenol B)

INCHI for NP0060754 (Sorocenol B)

Structure for NP0060754 (Sorocenol B)

3D Structure for NP0060754 (Sorocenol B)