NP-MRD: Showing NP-Card for (+)-Platydesmine (NP0068423)

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Record Information

Version

2.0

Created at

2022-04-28 13:36:06 UTC

Updated at

2022-04-28 13:36:06 UTC

NP-MRD ID

NP0068423

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Platydesmine

Description

ZINC14659758 belongs to the class of organic compounds known as dihydrofuranoquinolines. These are organic heterocyclic compounds with a structure based on the dihydrofuranoquinoline skeleton. (+)-Platydesmine is found in Amyris diatrypa, Araliopsis soyauxii, Choisya ternata, Comptonella sessilifoliola, Dictamnus dasycarpus , Euodia macrocarpa, Flindersia fournieri, Geijera balansae, Geijera salicifolia, Haplophyllum griffithianum, Haplophyllum perforatum, Melicope perspicuinervia, Melicope semecarpifolia, Pilocarpus grandiflorus, Platydesma campanulata, Vepris soyauxii, Xanthoxylum belizense, Zanthoxylum acanthopodium , Zanthoxylum ailanthoides, Zanthoxylum avicennae , Zanthoxylum belizense, Zanthoxylum ekmanii, Zanthoxylum integrifoliolum, Zanthoxylum parviflorum, Zanthoxylum schinifolium and Zanthoxylum simulans. Based on a literature review very few articles have been published on ZINC14659758.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 36 38  0  0  0  0  0  0  0  0999 V2000
    1.8555    2.6182   -1.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6450    1.2562   -1.6856 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4705    0.3571   -0.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2278    0.0670   -0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0314   -0.8188    0.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1119   -1.4401    1.4385 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3626   -1.1854    0.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4131   -1.8587    1.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6882   -1.6244    1.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9034   -0.7338    0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8405   -0.0783   -0.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5596   -0.2978   -0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3342   -0.9197    1.2298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9737    0.2196    0.6335 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3367   -0.2588    0.1860 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0904   -0.8055    1.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1509    0.8033   -0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1443   -1.2892   -0.7312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0922    0.5996   -0.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8981    2.7317   -0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6476    3.2943   -2.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1895    2.9148   -0.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2019   -2.5508    2.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5360   -2.1445    1.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9095   -0.5529   -0.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9768    0.6230   -1.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0966    1.0426    1.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0298   -1.9314    1.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7147   -0.4617    2.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1835   -0.5355    1.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2320    0.4795   -0.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9447    0.8777   -1.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0903    1.7954    0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5974   -2.0135   -0.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3851    0.1248   -1.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0723    1.6961   -0.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4 19  1  0
 19 14  1  0
 14 13  1  0
 13  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  6
 12  3  1  0
  5  4  1  0
 12  7  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
 19 35  1  0
 19 36  1  0
 14 27  1  1
  8 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 16 28  1  0
 16 29  1  0
 16 30  1  0
 17 31  1  0
 17 32  1  0
 17 33  1  0
 18 34  1  0
M  END


  Mrv1652304282215362D          

 19 21  0  0  1  0            999 V2000
    4.7812    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    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
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   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
    1.9233    1.9354    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
    2.6378    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   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
   -0.9962    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  5  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
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  8 15  1  0  0  0  0
 14 16  1  6  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0068423

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C2C[C@H](OC2=NC2=CC=CC=C12)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C15H17NO3/c1-15(2,17)12-8-10-13(18-3)9-6-4-5-7-11(9)16-14(10)19-12/h4-7,12,17H,8H2,1-3H3/t12-/m0/s1

> <INCHI_KEY>
OYGWMFMSZPRSPD-LBPRGKRZSA-N

> <FORMULA>
C15H17NO3

> <MOLECULAR_WEIGHT>
259.305

> <EXACT_MASS>
259.120843411

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
28.075320034042434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2S)-4-methoxy-2H,3H-furo[2,3-b]quinolin-2-yl]propan-2-ol

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
2.5167207273333334

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.293446577669915

> <JCHEM_PKA_STRONGEST_BASIC>
4.044334937845918

> <JCHEM_POLAR_SURFACE_AREA>
51.58

> <JCHEM_REFRACTIVITY>
71.54830000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2S)-4-methoxy-2H,3H-furo[2,3-b]quinolin-2-yl]propan-2-ol

> <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       8.925   2.073   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.925   3.613   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.591   1.303   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       4.924   1.303   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.924   5.923   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.258   6.693   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.126   1.597   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.320   2.843   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.860   2.843   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.320   4.383   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.320   1.303   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   15                                                  
CONECT    9    8   10   13                                                  
CONECT   10    9    4   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13    9   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14    8                                                       
CONECT   16   14   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   42    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₅H₁₇NO₃

Average Mass

259.3050 Da

Monoisotopic Mass

259.12084 Da

IUPAC Name

2-[(2S)-4-methoxy-2H,3H-furo[2,3-b]quinolin-2-yl]propan-2-ol

Traditional Name

2-[(2S)-4-methoxy-2H,3H-furo[2,3-b]quinolin-2-yl]propan-2-ol

CAS Registry Number

Not Available

SMILES

COC1=C2C[C@H](OC2=NC2=CC=CC=C12)C(C)(C)O

InChI Identifier

InChI=1S/C15H17NO3/c1-15(2,17)12-8-10-13(18-3)9-6-4-5-7-11(9)16-14(10)19-12/h4-7,12,17H,8H2,1-3H3/t12-/m0/s1

InChI Key

OYGWMFMSZPRSPD-LBPRGKRZSA-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
Amyris diatrypa	Plant	KNApSAcK
Araliopsis soyauxii	Plant	KNApSAcK
Choisya ternata	Plant	KNApSAcK
Comptonella sessilifoliola	Plant	KNApSAcK
Dictamnus dasycarpus	Plant	KNApSAcK
Euodia macrocarpa	Plant	KNApSAcK
Flindersia fournieri	Plant	KNApSAcK
Geijera balansae	Plant	KNApSAcK
Geijera salicifolia	Plant	KNApSAcK
Haplophyllum griffithianum	LOTUS Database	35616633
Haplophyllum perforatum	Plant	KNApSAcK
Melicope perspicuinervia	Plant	KNApSAcK
Melicope semecarpifolia	Plant	KNApSAcK
Pilocarpus grandiflorus	Plant	KNApSAcK
Platydesma campanulata	-	KNApSAcK
Vepris soyauxii	LOTUS Database	35616633
Xanthoxylum belizense	Plant	KNApSAcK
Zanthoxylum acanthopodium	Plant	KNApSAcK
Zanthoxylum ailanthoides	Plant	KNApSAcK
Zanthoxylum avicennae	Plant	KNApSAcK
Zanthoxylum belizense	Plant	KNApSAcK
Zanthoxylum ekmanii	LOTUS Database	35616633
Zanthoxylum integrifoliolum	Plant	KNApSAcK
Zanthoxylum parviflorum	Plant	KNApSAcK
Zanthoxylum schinifolium	Plant	KNApSAcK
Zanthoxylum simulans	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dihydrofuranoquinolines. These are organic heterocyclic compounds with a structure based on the dihydrofuranoquinoline skeleton.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Dihydrofuranoquinolines

Direct Parent

Dihydrofuranoquinolines

Alternative Parents

Substituents

Dihydrofuranoquinoline
Alkyl aryl ether
Benzenoid
Pyridine
Heteroaromatic compound
Tertiary alcohol
Oxacycle
Azacycle
Ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Alcohol
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	2.87	ALOGPS
logP	2.52	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	14.29	ChemAxon
pKa (Strongest Basic)	4.04	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	51.58 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	71.55 m³·mol⁻¹	ChemAxon
Polarizability	28.08 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

103884107

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12314371

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (+)-Platydesmine (NP0068423)

MOL for NP0068423 ((+)-Platydesmine)

3D MOL for NP0068423 ((+)-Platydesmine)

3D SDF for NP0068423 ((+)-Platydesmine)

3D-SDF for NP0068423 ((+)-Platydesmine)

PDB for NP0068423 ((+)-Platydesmine)

3D PDB for NP0068423 ((+)-Platydesmine)

SMILES for NP0068423 ((+)-Platydesmine)

INCHI for NP0068423 ((+)-Platydesmine)

Structure for NP0068423 ((+)-Platydesmine)

3D Structure for NP0068423 ((+)-Platydesmine)