NP-MRD: Showing NP-Card for carpelastofuran (NP0260755)

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Record Information

Version

2.0

Created at

2022-09-08 03:00:31 UTC

Updated at

2022-09-08 03:00:31 UTC

NP-MRD ID

NP0260755

Secondary Accession Numbers

None

Natural Product Identification

Common Name

carpelastofuran

Description

Carpelastofuran belongs to the class of organic compounds known as furanoflavones. These are polycyclic aromatic compounds containing a furan ring fused to a flavan-3-one. Thus, carpelastofuran is considered to be a flavonoid lipid molecule. carpelastofuran is found in Artocarpus elasticus. Carpelastofuran is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241509462D          

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M  END

     RDKit          3D

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  Mrv1533004241509462D          

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  5 19  1  0  0  0  0
 13 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 16 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
  8 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
  2 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0260755

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC1=C2OC(CC2=C(O)C2=C1OC1=C(CC(OC3=CC(O)=CC=C13)C(C)(C)O)C2=O)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C30H34O8/c1-14(2)7-9-17-27-19(13-22(37-27)30(5,6)35)25(33)23-24(32)18-12-21(29(3,4)34)36-20-11-15(31)8-10-16(20)26(18)38-28(17)23/h7-8,10-11,21-22,31,33-35H,9,12-13H2,1-6H3

> <INCHI_KEY>
CMAJARWNSTVDIA-UHFFFAOYSA-N

> <FORMULA>
C30H34O8

> <MOLECULAR_WEIGHT>
522.594

> <EXACT_MASS>
522.225368055

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
58.15884202094789

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,17-dihydroxy-7,21-bis(2-hydroxypropan-2-yl)-10-(3-methylbut-2-en-1-yl)-8,12,20-trioxapentacyclo[11.9.0.0³,¹¹.0⁵,⁹.0¹⁴,¹⁹]docosa-1(13),3(11),4,9,14,16,18-heptaen-2-one

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
4.519018538000001

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.777130788393292

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.456057229215994

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1064457182732275

> <JCHEM_POLAR_SURFACE_AREA>
125.68000000000002

> <JCHEM_REFRACTIVITY>
144.07630000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,17-dihydroxy-7,21-bis(2-hydroxypropan-2-yl)-10-(3-methylbut-2-en-1-yl)-8,12,20-trioxapentacyclo[11.9.0.0³,¹¹.0⁵,⁹.0¹⁴,¹⁹]docosa-1(13),3(11),4,9,14,16,18-heptaen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       2.138  -1.197   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.646  -0.884   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.129   0.578   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.637   0.890   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.121   2.352   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.629   2.664   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.870   1.753   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      10.121   2.652   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.652   4.119   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.112   4.127   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.088   5.276   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       7.571   6.739   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.580   4.964   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.555   6.114   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.039   7.576   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.048   5.801   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.564   4.339   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.588   3.190   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.096   3.502   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.119   3.806   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.088   2.266   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.261   1.523   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.578   2.320   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.927   1.577   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.547   3.860   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.198   4.602   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.397   6.130   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.673   7.237   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.206   7.091   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.139   8.682   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.394  10.126   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.584   9.215   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.305   8.148   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      11.583   2.168   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.045   1.685   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.099   0.706   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      12.066   3.630   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.670  -2.034   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   38                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   19                                                  
CONECT    6    5    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   34                                                  
CONECT    9    8   10                                                       
CONECT   10    9    6   11                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   19                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   29                                                  
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18    5   13                                                  
CONECT   20   17   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   20   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28   16                                                       
CONECT   30   28   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30                                                            
CONECT   34    8   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34                                                            
CONECT   38    2                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₃₄O₈

Average Mass

522.5940 Da

Monoisotopic Mass

522.22537 Da

IUPAC Name

4,17-dihydroxy-7,21-bis(2-hydroxypropan-2-yl)-10-(3-methylbut-2-en-1-yl)-8,12,20-trioxapentacyclo[11.9.0.0³,¹¹.0⁵,⁹.0¹⁴,¹⁹]docosa-1(13),3(11),4,9,14,16,18-heptaen-2-one

Traditional Name

4,17-dihydroxy-7,21-bis(2-hydroxypropan-2-yl)-10-(3-methylbut-2-en-1-yl)-8,12,20-trioxapentacyclo[11.9.0.0³,¹¹.0⁵,⁹.0¹⁴,¹⁹]docosa-1(13),3(11),4,9,14,16,18-heptaen-2-one

CAS Registry Number

Not Available

SMILES

CC(C)=CCC1=C2OC(CC2=C(O)C2=C1OC1=C(CC(OC3=CC(O)=CC=C13)C(C)(C)O)C2=O)C(C)(C)O

InChI Identifier

InChI=1S/C30H34O8/c1-14(2)7-9-17-27-19(13-22(37-27)30(5,6)35)25(33)23-24(32)18-12-21(29(3,4)34)36-20-11-15(31)8-10-16(20)26(18)38-28(17)23/h7-8,10-11,21-22,31,33-35H,9,12-13H2,1-6H3

InChI Key

CMAJARWNSTVDIA-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

Species Name	Source	Reference
Artocarpus elasticus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furanoflavones. These are polycyclic aromatic compounds containing a furan ring fused to a flavan-3-one.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavones

Direct Parent

Furanoflavones

Alternative Parents

Substituents

Furanoflavone
Furanochromone
Benzoxepine
Chromone
Benzopyran
1-benzopyran
Coumaran
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Phenol
Benzenoid
Pyran
Heteroaromatic compound
Vinylogous acid
Tertiary alcohol
Oxacycle
Ether
Organoheterocyclic compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12111524 )

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	4.09	ALOGPS
logP	4.52	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	7.46	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	125.68 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	144.08 m³·mol⁻¹	ChemAxon
Polarizability	58.16 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for carpelastofuran (NP0260755)

MOL for NP0260755 (carpelastofuran)

3D MOL for NP0260755 (carpelastofuran)

3D SDF for NP0260755 (carpelastofuran)

3D-SDF for NP0260755 (carpelastofuran)

PDB for NP0260755 (carpelastofuran)

3D PDB for NP0260755 (carpelastofuran)

SMILES for NP0260755 (carpelastofuran)

INCHI for NP0260755 (carpelastofuran)

Structure for NP0260755 (carpelastofuran)

3D Structure for NP0260755 (carpelastofuran)