NP-MRD: Showing NP-Card for Pandanmenyamine (NP0084320)

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Record Information

Version

2.0

Created at

2022-04-29 05:05:15 UTC

Updated at

2022-04-29 05:05:16 UTC

NP-MRD ID

NP0084320

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pandanmenyamine

Description

Pandanmenyamine belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom. Pandanmenyamine is found in Pandanus amaryllifolius . Pandanmenyamine was first documented in 2015 (PMID: 26461164). Based on a literature review very few articles have been published on Pandanmenyamine.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 30 30  0  0  0  0  0  0  0  0999 V2000
   -4.2488    1.6660   -0.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3324    0.4838   -0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7277    0.0535   -1.3429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1932   -0.0965    0.9451 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3354   -1.2347    1.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8930   -0.8862    0.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0015   -2.0760    1.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4137   -1.8386    0.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9159   -0.7049    0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2968   -0.3657   -0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3718    0.8780   -0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6335    1.5713   -0.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0424    1.4278   -0.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7274    2.5962   -0.7486 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1897    0.4475    0.0606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9721    1.5033   -1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6718    2.5745   -0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7904    1.8603    0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7126    0.2852    1.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3347   -1.5411    2.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6513   -2.0822    0.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8186   -0.6849   -0.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6360   -0.0134    1.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3688   -2.9903    0.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0640   -2.2646    2.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1056   -2.6527    0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1458   -1.0458    0.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1360    2.0144    0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4103    2.2929   -1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3602    0.8229   -1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 15  1  0
 15 13  1  0
 13 14  2  0
 13 11  1  0
 11 12  1  0
 11 10  2  0
 10  9  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
 10 27  1  0
M  END


  Mrv1652304292207052D          

 15 15  0  0  0  0            999 V2000
   -0.8112    0.2904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756    1.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8881    1.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7086    1.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3361    2.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4176    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3314    1.2156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1321    2.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5610    2.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899    2.4486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4189    2.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044    1.2111    0.0000 O   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  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0084320

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)NCCC\C=C1/OC(=O)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO3/c1-8-7-10(15-11(8)14)5-3-4-6-12-9(2)13/h5,7H,3-4,6H2,1-2H3,(H,12,13)/b10-5-

> <INCHI_KEY>
KRSCNLMCJRYTNP-YHYXMXQVSA-N

> <FORMULA>
C11H15NO3

> <MOLECULAR_WEIGHT>
209.245

> <EXACT_MASS>
209.105193347

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
23.271181529439282

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{4-[(2Z)-4-methyl-5-oxo-2,5-dihydrofuran-2-ylidene]butyl}acetamide

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
0.7034304143333332

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.811485125463232

> <JCHEM_PKA_STRONGEST_BASIC>
-1.41635525857075

> <JCHEM_POLAR_SURFACE_AREA>
55.4

> <JCHEM_REFRACTIVITY>
58.27270000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{4-[(2Z)-4-methyl-5-oxofuran-2-ylidene]butyl}acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  O   UNK     0      -1.514   0.542   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.888   1.949   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.658   3.283   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.189   3.444   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.627   4.427   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.780   3.801   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.619   2.269   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.113   4.571   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.447   3.801   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.781   4.571   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.114   3.801   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       7.448   4.571   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       8.782   3.801   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.115   4.571   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.782   2.261   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₁H₁₅NO₃

Average Mass

209.2450 Da

Monoisotopic Mass

209.10519 Da

IUPAC Name

N-{4-[(2Z)-4-methyl-5-oxo-2,5-dihydrofuran-2-ylidene]butyl}acetamide

Traditional Name

N-{4-[(2Z)-4-methyl-5-oxofuran-2-ylidene]butyl}acetamide

CAS Registry Number

Not Available

SMILES

CC(=O)NCCC\C=C1/OC(=O)C(C)=C1

InChI Identifier

InChI=1S/C11H15NO3/c1-8-7-10(15-11(8)14)5-3-4-6-12-9(2)13/h5,7H,3-4,6H2,1-2H3,(H,12,13)/b10-5-

InChI Key

KRSCNLMCJRYTNP-YHYXMXQVSA-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
Pandanus amaryllifolius	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Dihydrofurans

Sub Class

Furanones

Direct Parent

Butenolides

Alternative Parents

Substituents

2-furanone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Enol ester
Lactone
Carboxylic acid ester
Oxacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	1.26	ALOGPS
logP	0.7	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	15.81	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.4 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	58.27 m³·mol⁻¹	ChemAxon
Polarizability	23.27 Å³	ChemAxon
Number of Rings	1	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

C00053631

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

122397883

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tsai YC, Yu ML, El-Shazly M, Beerhues L, Cheng YB, Chen LC, Hwang TL, Chen HF, Chung YM, Hou MF, Wu YC, Chang FR: Alkaloids from Pandanus amaryllifolius: Isolation and Their Plausible Biosynthetic Formation. J Nat Prod. 2015 Oct 23;78(10):2346-54. doi: 10.1021/acs.jnatprod.5b00252. Epub 2015 Oct 13. [PubMed:26461164 ]

Showing NP-Card for Pandanmenyamine (NP0084320)

MOL for NP0084320 (Pandanmenyamine)

3D MOL for NP0084320 (Pandanmenyamine)

3D SDF for NP0084320 (Pandanmenyamine)

3D-SDF for NP0084320 (Pandanmenyamine)

PDB for NP0084320 (Pandanmenyamine)

3D PDB for NP0084320 (Pandanmenyamine)

SMILES for NP0084320 (Pandanmenyamine)

INCHI for NP0084320 (Pandanmenyamine)

Structure for NP0084320 (Pandanmenyamine)

3D Structure for NP0084320 (Pandanmenyamine)