NP-MRD: Showing NP-Card for New compound 7 (NP0138452)

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Record Information

Version

1.0

Created at

2022-06-29 17:30:11 UTC

Updated at

2022-06-29 17:30:11 UTC

NP-MRD ID

NP0138452

Secondary Accession Numbers

None

Natural Product Identification

Common Name

New compound 7

Description

New compound 7 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 2020 (PMID: 35495326). Based on a literature review a significant number of articles have been published on New compound 7 (PMID: 32151636) (PMID: 34299391) (PMID: 32927980) (PMID: 31821052).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 31 33  0  0  0  0  0  0  0  0999 V2000
    4.5350   -1.7511    0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0083   -0.7357    1.0033 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6626   -0.3649    0.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0682    0.5875    1.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7211    0.9510    1.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1928    1.9259    2.1743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0513    0.3715    0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5614   -0.5983   -0.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9040   -0.9454   -0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1550   -1.2867   -1.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5464   -0.9322   -1.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1259    0.1096   -0.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4514    0.4617   -1.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0798    1.4195   -0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3514    2.0470    0.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0341    1.7168    0.9409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4433    0.7559    0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4559   -1.4738   -0.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5091   -2.1001    0.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8315   -2.6243    0.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6083    1.0881    2.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7580    2.3490    2.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3699   -1.7030   -0.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4516   -1.1451   -2.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0584   -2.3914   -1.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1847   -1.8677   -1.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6561   -0.5276   -2.7808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9901   -0.0364   -1.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1138    1.6651   -0.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8414    2.7953    1.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5545    2.2399    1.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  9  2  0
  9  8  1  0
  8  7  2  0
  7  5  1  0
  5  6  1  0
  5  4  2  0
  7 17  1  0
 17 16  2  0
 16 15  1  0
 15 14  2  0
 14 13  1  0
 13 12  2  0
 12 11  1  0
 11 10  1  0
  4  3  1  0
 12 17  1  0
 10  8  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  9 23  1  0
  6 22  1  0
  4 21  1  0
 16 31  1  0
 15 30  1  0
 14 29  1  0
 13 28  1  0
 11 26  1  0
 11 27  1  0
 10 24  1  0
 10 25  1  0
M  END


  Mrv1652306292219302D          

 17 19  0  0  0  0            999 V2000
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 O   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    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    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
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    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
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 O   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  2  0  0  0  0
  3 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0138452

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C(C(O)=C1)C1=CC=CC=C1CC2

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O2/c1-17-12-8-11-7-6-10-4-2-3-5-13(10)15(11)14(16)9-12/h2-5,8-9,16H,6-7H2,1H3

> <INCHI_KEY>
ANEXTOPWMYHSDQ-UHFFFAOYSA-N

> <FORMULA>
C15H14O2

> <MOLECULAR_WEIGHT>
226.275

> <EXACT_MASS>
226.099379691

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
25.158011820950243

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methoxy-9,10-dihydrophenanthren-4-ol

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
3.722351466666667

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.217859776629515

> <JCHEM_PKA_STRONGEST_BASIC>
-4.834391370951217

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
67.91850000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-9,10-dihydrophenanthren-4-ol

> <JCHEM_VEBER_RULE>
1

$$$$

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       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       9.034   0.770   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.414  -1.897   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   16                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    7   15                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13    5                                                       
CONECT   15    6   16   17                                                  
CONECT   16   15    3                                                       
CONECT   17   15                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   38    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₅H₁₄O₂

Average Mass

226.2750 Da

Monoisotopic Mass

226.09938 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C(O)=C1)C1=CC=CC=C1CC2

InChI Identifier

InChI=1S/C15H14O2/c1-17-12-8-11-7-6-10-4-2-3-5-13(10)15(11)14(16)9-12/h2-5,8-9,16H,6-7H2,1H3

InChI Key

ANEXTOPWMYHSDQ-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

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

149671138

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Deng M, Liu Y, Huang Y, Yin X, Zhou Y, Duan Y, Xie S, Guo Y, Qiao Y, Shi Z, Tao L, Cao Y, Qi C, Zhang Y: New bioactive secondary metabolites from the Anoectochilus roxburghii endophytic fungus Aspergillus versicolor. Fitoterapia. 2020 Jun;143:104532. doi: 10.1016/j.fitote.2020.104532. Epub 2020 Mar 7. [PubMed:32151636 ]
Araujo SC, Sousa FS, Costa-Silva TA, Tempone AG, Lago JHG, Honorio KM: Discovery of New Hits as Antitrypanosomal Agents by In Silico and In Vitro Assays Using Neolignan-Inspired Natural Products from Nectandra leucantha. Molecules. 2021 Jul 6;26(14):4116. doi: 10.3390/molecules26144116. [PubMed:34299391 ]
Liu SZ, He FM, Bin YL, Li CF, Xie BY, Tang XX, Qiu YK: Bioactive compounds derived from the marine-derived fungus MCCC3A00951 and their influenza neuraminidase inhibition activity in vitro and in silico. Nat Prod Res. 2021 Dec;35(24):5621-5628. doi: 10.1080/14786419.2020.1817015. Epub 2020 Sep 14. [PubMed:32927980 ]
Yu J, Sun X, Zhao L, Wang X, Wang X: An efficient method to obtain anti-inflammatory phenolic derivatives from Scindapsus officinalis (Roxb.) Schott. by a high speed counter-current chromatography coupled with a recycling mode. RSC Adv. 2020 Mar 17;10(19):11132-11138. doi: 10.1039/c9ra09453a. eCollection 2020 Mar 16. [PubMed:35495326 ]
Truong LH, Cuong NH, Dang TH, Dung TTM, Cham PT, Hanh TTH, Quang TH, Dang NH, Cuong NX, Nam NH, Minh CV: Sulphated flavones and pregnane-type steroids from Helicteres viscida. Nat Prod Res. 2021 Oct;35(20):3390-3395. doi: 10.1080/14786419.2019.1700253. Epub 2019 Dec 10. [PubMed:31821052 ]

Showing NP-Card for New compound 7 (NP0138452)

MOL for NP0138452 (New compound 7)

3D MOL for NP0138452 (New compound 7)

3D SDF for NP0138452 (New compound 7)

3D-SDF for NP0138452 (New compound 7)

PDB for NP0138452 (New compound 7)

3D PDB for NP0138452 (New compound 7)

SMILES for NP0138452 (New compound 7)

INCHI for NP0138452 (New compound 7)

Structure for NP0138452 (New compound 7)

3D Structure for NP0138452 (New compound 7)