NP-MRD: Showing NP-Card for 6-[(3r)-7-hydroxy-3,4-dihydro-2h-1-benzopyran-3-yl]-2,2-dimethyl-8-(3-methylbut-2-en-1-yl)chromen-7-ol (NP0300522)

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Record Information

Version

2.0

Created at

2022-09-10 12:57:37 UTC

Updated at

2022-09-10 12:57:37 UTC

NP-MRD ID

NP0300522

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-[(3r)-7-hydroxy-3,4-dihydro-2h-1-benzopyran-3-yl]-2,2-dimethyl-8-(3-methylbut-2-en-1-yl)chromen-7-ol

Description

2,2-Dimethyl-6-[(3R)-7-hydroxy-3,4-dihydro-2H-1-benzopyran-3beta-yl]-8-(3-methyl-2-butenyl)-2H-1-benzopyran-7-ol belongs to the class of organic compounds known as pyranoisoflavonoids. These are isoflavonoids that contain a pyran ring fused to either of the A, B, or C ring of the isoflavonoid skeleton. 6-[(3r)-7-hydroxy-3,4-dihydro-2h-1-benzopyran-3-yl]-2,2-dimethyl-8-(3-methylbut-2-en-1-yl)chromen-7-ol is found in Erythrina mildbraedii. Based on a literature review very few articles have been published on 2,2-Dimethyl-6-[(3R)-7-hydroxy-3,4-dihydro-2H-1-benzopyran-3beta-yl]-8-(3-methyl-2-butenyl)-2H-1-benzopyran-7-ol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102214572D          

 29 32  0  0  1  0            999 V2000
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9979   -0.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282   -1.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   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
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M  END

     RDKit          3D

 57 60  0  0  0  0  0  0  0  0999 V2000
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   -3.3784    2.9178    0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0674    0.7022   -0.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1323   -1.1500   -0.0738 O   0  0  0  0  0  0  0  0  0  0  0  0
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 20 47  1  0
 20 48  1  0
M  END


  Mrv1652309102214572D          

 29 32  0  0  1  0            999 V2000
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  4  2  0  0  0  0
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  5  6  1  0  0  0  0
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 13 19  1  0  0  0  0
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 10 20  1  0  0  0  0
  9 21  2  0  0  0  0
 21 22  1  0  0  0  0
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  6 23  1  0  0  0  0
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 28 29  2  0  0  0  0
 22 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0300522

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC1=C(O)C(=CC2=C1OC(C)(C)C=C2)[C@@H]1COC2=CC(O)=CC=C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H28O4/c1-15(2)5-8-20-23(27)21(12-17-9-10-25(3,4)29-24(17)20)18-11-16-6-7-19(26)13-22(16)28-14-18/h5-7,9-10,12-13,18,26-27H,8,11,14H2,1-4H3/t18-/m0/s1

> <INCHI_KEY>
XVJIRAKXLPECHH-SFHVURJKSA-N

> <FORMULA>
C25H28O4

> <MOLECULAR_WEIGHT>
392.495

> <EXACT_MASS>
392.198759382

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
44.73731393015885

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(3R)-7-hydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]-2,2-dimethyl-8-(3-methylbut-2-en-1-yl)-2H-chromen-7-ol

> <JCHEM_LOGP>
5.820868278666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.03738347285404

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.422858355160846

> <JCHEM_PKA_STRONGEST_BASIC>
-4.58581875334408

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
117.59640000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-[(3R)-7-hydroxy-3,4-dihydro-2H-1-benzopyran-3-yl]-2,2-dimethyl-8-(3-methylbut-2-en-1-yl)chromen-7-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.196  -1.633   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.186  -3.347   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   23                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   21                                                  
CONECT   10    9   11   20                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   13   20                                                  
CONECT   20   19   10                                                       
CONECT   21    9   22                                                       
CONECT   22   21   23   29                                                  
CONECT   23   22    6   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25   29                                                       
CONECT   29   28   22                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

View in JSmol

Synonyms

Value	Source
2,2-Dimethyl-6-[(3R)-7-hydroxy-3,4-dihydro-2H-1-benzopyran-3b-yl]-8-(3-methyl-2-butenyl)-2H-1-benzopyran-7-ol	Generator
2,2-Dimethyl-6-[(3R)-7-hydroxy-3,4-dihydro-2H-1-benzopyran-3β-yl]-8-(3-methyl-2-butenyl)-2H-1-benzopyran-7-ol	Generator

Chemical Formula

C₂₅H₂₈O₄

Average Mass

392.4950 Da

Monoisotopic Mass

392.19876 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)=CCC1=C(O)C(=CC2=C1OC(C)(C)C=C2)[C@@H]1COC2=CC(O)=CC=C2C1

InChI Identifier

InChI=1S/C25H28O4/c1-15(2)5-8-20-23(27)21(12-17-9-10-25(3,4)29-24(17)20)18-11-16-6-7-19(26)13-22(16)28-14-18/h5-7,9-10,12-13,18,26-27H,8,11,14H2,1-4H3/t18-/m0/s1

InChI Key

XVJIRAKXLPECHH-SFHVURJKSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Erythrina mildbraedii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranoisoflavonoids. These are isoflavonoids that contain a pyran ring fused to either of the A, B, or C ring of the isoflavonoid skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Pyranoisoflavonoids

Direct Parent

Pyranoisoflavonoids

Alternative Parents

Substituents

Pyranoisoflavonoid
Hydroxyisoflavonoid
Isoflavanol
Isoflavan
2,2-dimethyl-1-benzopyran
Chromane
Benzopyran
1-benzopyran
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Oxacycle
Ether
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
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

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

24757892

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-[(3r)-7-hydroxy-3,4-dihydro-2h-1-benzopyran-3-yl]-2,2-dimethyl-8-(3-methylbut-2-en-1-yl)chromen-7-ol (NP0300522)

MOL for NP0300522 (6-[(3r)-7-hydroxy-3,4-dihydro-2h-1-benzopyran-3-yl]-2,2-dimethyl-8-(3-methylbut-2-en-1-yl)chromen-7-ol)

3D MOL for NP0300522 (6-[(3r)-7-hydroxy-3,4-dihydro-2h-1-benzopyran-3-yl]-2,2-dimethyl-8-(3-methylbut-2-en-1-yl)chromen-7-ol)

3D SDF for NP0300522 (6-[(3r)-7-hydroxy-3,4-dihydro-2h-1-benzopyran-3-yl]-2,2-dimethyl-8-(3-methylbut-2-en-1-yl)chromen-7-ol)

3D-SDF for NP0300522 (6-[(3r)-7-hydroxy-3,4-dihydro-2h-1-benzopyran-3-yl]-2,2-dimethyl-8-(3-methylbut-2-en-1-yl)chromen-7-ol)

PDB for NP0300522 (6-[(3r)-7-hydroxy-3,4-dihydro-2h-1-benzopyran-3-yl]-2,2-dimethyl-8-(3-methylbut-2-en-1-yl)chromen-7-ol)

3D PDB for NP0300522 (6-[(3r)-7-hydroxy-3,4-dihydro-2h-1-benzopyran-3-yl]-2,2-dimethyl-8-(3-methylbut-2-en-1-yl)chromen-7-ol)

SMILES for NP0300522 (6-[(3r)-7-hydroxy-3,4-dihydro-2h-1-benzopyran-3-yl]-2,2-dimethyl-8-(3-methylbut-2-en-1-yl)chromen-7-ol)

INCHI for NP0300522 (6-[(3r)-7-hydroxy-3,4-dihydro-2h-1-benzopyran-3-yl]-2,2-dimethyl-8-(3-methylbut-2-en-1-yl)chromen-7-ol)

Structure for NP0300522 (6-[(3r)-7-hydroxy-3,4-dihydro-2h-1-benzopyran-3-yl]-2,2-dimethyl-8-(3-methylbut-2-en-1-yl)chromen-7-ol)

3D Structure for NP0300522 (6-[(3r)-7-hydroxy-3,4-dihydro-2h-1-benzopyran-3-yl]-2,2-dimethyl-8-(3-methylbut-2-en-1-yl)chromen-7-ol)