NP-MRD: Showing NP-Card for artocommunol cc (NP0253071)

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Record Information

Version

2.0

Created at

2022-09-07 16:49:43 UTC

Updated at

2022-09-07 16:49:43 UTC

NP-MRD ID

NP0253071

Secondary Accession Numbers

None

Natural Product Identification

Common Name

artocommunol cc

Description

Artocommunol cc belongs to the class of organic compounds known as pyranochromenes. These are organic heterocyclic compounds containing a pyran ring fused to a chromene (1-benzopyran) moiety. Thus, artocommunol CC is considered to be a flavonoid. artocommunol cc is found in Artocarpus altilis. artocommunol cc was first documented in 2006 (PMID: 16516939). Based on a literature review very few articles have been published on Artocommunol cc.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072218492D          

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M  END

     RDKit          3D

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  Mrv1652309072218492D          

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 31 36  1  0  0  0  0
 19 36  1  0  0  0  0
 12 37  1  0  0  0  0
  7 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0253071

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCCC1(C)OC2=CC(O)=C3C(=O)C4=C(OC3=C2C=C1)C1=CC=C(O)C=C1O[C@@H](C4)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C30H32O7/c1-16(2)7-6-11-30(5)12-10-19-23(37-30)15-21(32)25-26(33)20-14-24(29(3,4)34)35-22-13-17(31)8-9-18(22)27(20)36-28(19)25/h7-10,12-13,15,24,31-32,34H,6,11,14H2,1-5H3/t24-,30?/m0/s1

> <INCHI_KEY>
DNQGMSASTSNOOR-YJJLJQPASA-N

> <FORMULA>
C30H32O7

> <MOLECULAR_WEIGHT>
504.579

> <EXACT_MASS>
504.21480337

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
56.246334941916

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(16S)-11,20-dihydroxy-16-(2-hydroxypropan-2-yl)-7-methyl-7-(4-methylpent-3-en-1-yl)-2,8,17-trioxapentacyclo[12.9.0.0^{3,12}.0^{4,9}.0^{18,23}]tricosa-1(14),3,5,9,11,18,20,22-octaen-13-one

> <JCHEM_LOGP>
5.479708954000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.781584375028118

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.5385428417133085

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1064738436827524

> <JCHEM_POLAR_SURFACE_AREA>
105.45000000000002

> <JCHEM_REFRACTIVITY>
143.1602

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(16S)-11,20-dihydroxy-16-(2-hydroxypropan-2-yl)-7-methyl-7-(4-methylpent-3-en-1-yl)-2,8,17-trioxapentacyclo[12.9.0.0^{3,12}.0^{4,9}.0^{18,23}]tricosa-1(14),3,5,9,11,18,20,22-octaen-13-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       7.769  -4.456   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.348  -2.975   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.855  -2.598   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.420  -1.869   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.000  -0.388   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.072   0.717   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.651   2.199   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.183   2.356   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.265   1.527   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.991   2.391   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.102   3.927   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.488   4.599   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.599   6.135   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.324   6.999   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.435   8.535   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.938   6.327   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.664   7.192   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.775   8.728   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.278   6.520   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.167   4.984   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.442   4.120   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.827   4.791   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.897   4.113   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.243   2.613   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.117   1.562   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.356   2.012   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.482   0.962   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.702   3.513   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.576   4.563   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.142   5.995   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.376   7.331   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.246   8.601   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.117   9.871   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.024   9.472   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.517   7.730   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.147   7.564   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       8.762   3.735   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   37                                             
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   22                                                  
CONECT   12   11   13   37                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   22                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   36                                                  
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   11   16                                                  
CONECT   23   20   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   23   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32                                                            
CONECT   36   31   19                                                       
CONECT   37   12    7                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₃₂O₇

Average Mass

504.5790 Da

Monoisotopic Mass

504.21480 Da

IUPAC Name

(16S)-11,20-dihydroxy-16-(2-hydroxypropan-2-yl)-7-methyl-7-(4-methylpent-3-en-1-yl)-2,8,17-trioxapentacyclo[12.9.0.0^{3,12}.0^{4,9}.0^{18,23}]tricosa-1(14),3,5,9,11,18,20,22-octaen-13-one

Traditional Name

(16S)-11,20-dihydroxy-16-(2-hydroxypropan-2-yl)-7-methyl-7-(4-methylpent-3-en-1-yl)-2,8,17-trioxapentacyclo[12.9.0.0^{3,12}.0^{4,9}.0^{18,23}]tricosa-1(14),3,5,9,11,18,20,22-octaen-13-one

CAS Registry Number

Not Available

SMILES

CC(C)=CCCC1(C)OC2=CC(O)=C3C(=O)C4=C(OC3=C2C=C1)C1=CC=C(O)C=C1O[C@@H](C4)C(C)(C)O

InChI Identifier

InChI=1S/C30H32O7/c1-16(2)7-6-11-30(5)12-10-19-23(37-30)15-21(32)25-26(33)20-14-24(29(3,4)34)35-22-13-17(31)8-9-18(22)27(20)36-28(19)25/h7-10,12-13,15,24,31-32,34H,6,11,14H2,1-5H3/t24-,30?/m0/s1

InChI Key

DNQGMSASTSNOOR-YJJLJQPASA-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 altilis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranochromenes. These are organic heterocyclic compounds containing a pyran ring fused to a chromene (1-benzopyran) moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Pyranochromenes

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12111527 )

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	5.48	ChemAxon
pKa (Strongest Acidic)	7.54	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	105.45 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	143.16 m³·mol⁻¹	ChemAxon
Polarizability	56.25 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	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

C00013457

Chemspider ID

24844328

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44258668

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Weng JR, Chan SC, Lu YH, Lin HC, Ko HH, Lin CN: Antiplatelet prenylflavonoids from Artocarpus communis. Phytochemistry. 2006 Apr;67(8):824-9. doi: 10.1016/j.phytochem.2006.01.030. Epub 2006 Mar 6. [PubMed:16516939 ]
LOTUS database [Link]

Showing NP-Card for artocommunol cc (NP0253071)

MOL for NP0253071 (artocommunol cc)

3D MOL for NP0253071 (artocommunol cc)

3D SDF for NP0253071 (artocommunol cc)

3D-SDF for NP0253071 (artocommunol cc)

PDB for NP0253071 (artocommunol cc)

3D PDB for NP0253071 (artocommunol cc)

SMILES for NP0253071 (artocommunol cc)

INCHI for NP0253071 (artocommunol cc)

Structure for NP0253071 (artocommunol cc)

3D Structure for NP0253071 (artocommunol cc)