NP-MRD: Showing NP-Card for Phoyunnanin C (NP0138453)

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Record Information

Version

1.0

Created at

2022-06-29 17:30:14 UTC

Updated at

2022-06-29 17:30:14 UTC

NP-MRD ID

NP0138453

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Phoyunnanin C

Description

Phoyunnanin C belongs to the class of organic compounds known as hydrophenanthrenes. These are a phenanthrene derivative where at least one ring CC bond is substituted by hydrogenation. It was first documented in 2013 (PMID: 24205813). Based on a literature review a small amount of articles have been published on Phoyunnanin C (PMID: 35208957) (PMID: 25115090).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292219302D          

 36 41  0  0  0  0            999 V2000
    8.9645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306292219302D          

 36 41  0  0  0  0            999 V2000
    8.9645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0138453

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C(C(O)=C1)C1=CC(=C(O)C=C1CC2)C1=C(OC)C=C(O)C2=C1CCC1=C2C=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H26O6/c1-35-19-10-17-4-3-16-11-24(32)23(13-22(16)28(17)25(33)12-19)30-21-7-5-15-9-18(31)6-8-20(15)29(21)26(34)14-27(30)36-2/h6,8-14,31-34H,3-5,7H2,1-2H3

> <INCHI_KEY>
BVWKDZRPXWXQGK-UHFFFAOYSA-N

> <FORMULA>
C30H26O6

> <MOLECULAR_WEIGHT>
482.532

> <EXACT_MASS>
482.172938557

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
52.8695455217686

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,7'-dimethoxy-9H,9'H,10H,10'H-[1,3'-biphenanthrene]-2',4,5',7-tetrol

> <ALOGPS_LOGP>
4.55

> <JCHEM_LOGP>
6.511551836

> <ALOGPS_LOGS>
-5.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.267318098485317

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.76087794696712

> <JCHEM_PKA_STRONGEST_BASIC>
-4.545229487326602

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
138.87699999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.76e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,7'-dimethoxy-9H,9'H,10H,10'H-[1,3'-biphenanthrene]-2',4,5',7-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0      16.734   3.437   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      15.964   4.771   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      14.424   4.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.654   6.105   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.114   6.105   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.344   4.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.804   4.771   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.724   4.771   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.494   6.105   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.034   6.105   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.804   7.438   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.344   7.438   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.184   4.771   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.746   0.770   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       4.414  -1.897   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       9.034   0.770   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.114   3.437   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.654   3.437   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      11.344   2.104   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   35                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    7   34                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   16                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11    7   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13    5                                                       
CONECT   15   10                                                            
CONECT   16    9   17   21                                                  
CONECT   17   16   18   32                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   31                                                  
CONECT   20   19   21   25                                                  
CONECT   21   20   16   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   20   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28   24                                                       
CONECT   30   28                                                            
CONECT   31   19                                                            
CONECT   32   17   33                                                       
CONECT   33   32                                                            
CONECT   34    6   35   36                                                  
CONECT   35   34    3                                                       
CONECT   36   34                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₂₆O₆

Average Mass

482.5320 Da

Monoisotopic Mass

482.17294 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

956344-38-0

SMILES

COC1=CC2=C(C(O)=C1)C1=CC(=C(O)C=C1CC2)C1=C(OC)C=C(O)C2=C1CCC1=C2C=CC(O)=C1

InChI Identifier

InChI=1S/C30H26O6/c1-35-19-10-17-4-3-16-11-24(32)23(13-22(16)28(17)25(33)12-19)30-21-7-5-15-9-18(31)6-8-20(15)29(21)26(34)14-27(30)36-2/h6,8-14,31-34H,3-5,7H2,1-2H3

InChI Key

BVWKDZRPXWXQGK-UHFFFAOYSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrophenanthrenes. These are a phenanthrene derivative where at least one ring CC bond is substituted by hydrogenation.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenanthrenes and derivatives

Sub Class

Hydrophenanthrenes

Direct Parent

Hydrophenanthrenes

Alternative Parents

Substituents

Hydrophenanthrene
1-naphthol
Naphthalene
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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

17348003

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16220719

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Dong FW, Fan WW, Xu FQ, Wan QL, Su J, Li Y, Zhou L, Zhou J, Hu JM: Inhibitory activities on nitric oxide production of stilbenoids from Pholidota yunnanensis. J Asian Nat Prod Res. 2013;15(12):1256-64. doi: 10.1080/10286020.2013.837453. Epub 2013 Nov 9. [PubMed:24205813 ]
Thant MT, Khine HEE, Nealiga JQL, Chatsumpun N, Chaotham C, Sritularak B, Likhitwitayawuid K: alpha-Glucosidase Inhibitory Activity and Anti-Adipogenic Effect of Compounds from Dendrobium delacourii. Molecules. 2022 Feb 9;27(4):1156. doi: 10.3390/molecules27041156. [PubMed:35208957 ]
Sukphan P, Sritularak B, Mekboonsonglarp W, Lipipun V, Likhitwitayawuid K: Chemical constituents of Dendrobium venustum and their antimalarial and anti-herpetic properties. Nat Prod Commun. 2014 Jun;9(6):825-7. [PubMed:25115090 ]

Showing NP-Card for Phoyunnanin C (NP0138453)

MOL for NP0138453 (Phoyunnanin C)

3D MOL for NP0138453 (Phoyunnanin C)

3D SDF for NP0138453 (Phoyunnanin C)

3D-SDF for NP0138453 (Phoyunnanin C)

PDB for NP0138453 (Phoyunnanin C)

3D PDB for NP0138453 (Phoyunnanin C)

SMILES for NP0138453 (Phoyunnanin C)

INCHI for NP0138453 (Phoyunnanin C)

Structure for NP0138453 (Phoyunnanin C)

3D Structure for NP0138453 (Phoyunnanin C)