NP-MRD: Showing NP-Card for (+)-Cyclorivulobirin C (NP0072829)

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Record Information

Version

2.0

Created at

2022-04-28 18:06:46 UTC

Updated at

2022-04-28 18:06:46 UTC

NP-MRD ID

NP0072829

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Cyclorivulobirin C

Description

Cyclorivulobirin C belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position. (+)-Cyclorivulobirin C is found in Pleurospermum rivulorum. Based on a literature review very few articles have been published on Cyclorivulobirin C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282220062D          

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M  END

     RDKit          3D

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  Mrv1652304282220062D          

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    5.7585    0.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2608    2.0961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0615    1.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1200    1.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  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  1  0  0  0  0
  4 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
  9 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
  3 31  1  0  0  0  0
 29 32  1  1  0  0  0
 24 32  1  1  0  0  0
 28 33  1  0  0  0  0
 28 34  1  0  0  0  0
 19 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 18 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
  2 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
  1 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0072829

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)O[C@@]23O[C@@H]1COC1=C4OC=CC4=CC4=C1O[C@]1(O[C@H](COC5=C6OC=CC6=CC(C=C2)=C5O3)C(C)(C)O1)C=C4

> <INCHI_IDENTIFIER>
InChI=1S/C32H28O10/c1-29(2)21-15-35-27-23-19(7-11-33-23)14-18-6-10-32(40-26(18)27)38-22(30(3,4)42-32)16-36-28-24-20(8-12-34-24)13-17-5-9-31(37-21,41-29)39-25(17)28/h5-14,21-22H,15-16H2,1-4H3/t21-,22-,31-,32-/m1/s1

> <INCHI_KEY>
FZLRWUYBDZIACJ-GAJZAHEVSA-N

> <FORMULA>
C32H28O10

> <MOLECULAR_WEIGHT>
572.566

> <EXACT_MASS>
572.168247102

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
58.509938721595745

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4R,17S,20R)-3,3,19,19-tetramethyl-2,6,9,16,18,22,25,33,35,38-decaoxanonacyclo[21.9.2.2^{14,17}.1^{1,4}.1^{17,20}.0^{7,15}.0^{8,12}.0^{24,28}.0^{30,34}]octatriaconta-7,10,12,14,23,26,28,30(34),31,36-decaene

> <ALOGPS_LOGP>
4.61

> <JCHEM_LOGP>
6.264622275333331

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5882399476091362

> <JCHEM_POLAR_SURFACE_AREA>
100.12000000000002

> <JCHEM_REFRACTIVITY>
148.74

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4R,17S,20R)-3,3,19,19-tetramethyl-2,6,9,16,18,22,25,33,35,38-decaoxanonacyclo[21.9.2.2^{14,17}.1^{1,4}.1^{17,20}.0^{7,15}.0^{8,12}.0^{24,28}.0^{30,34}]octatriaconta-7,10,12,14,23,26,28,30(34),31,36-decaene

> <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      19.330   1.427   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.339   2.606   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.741   2.466   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.295   0.936   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.270  -0.295   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.792  -0.026   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.720  -1.762   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.188  -1.978   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.131  -0.807   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      14.794   0.624   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      13.225   0.483   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      11.770   0.099   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.567  -1.426   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      13.041  -1.985   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      10.079  -0.861   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      10.098   0.744   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      10.156   2.468   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.303   4.154   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.317   5.337   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.708   5.304   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.413   3.849   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.831   2.832   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.091   1.514   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       9.476   3.470   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.800   1.849   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.468   2.677   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       9.981   5.042   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      11.436   5.528   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.353   4.277   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.975   4.196   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      15.463   3.538   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      11.300   3.091   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      11.121   7.036   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.563   6.577   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.887   4.764   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.990   3.228   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       9.483   2.850   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      11.250   1.548   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.749   1.252   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      19.154   3.913   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      20.648   3.542   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      20.757   2.006   0.000  0.00  0.00           C+0
CONECT    1    2    6   42                                                  
CONECT    2    1    3   40                                                  
CONECT    3    2    4   31                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   14                                             
CONECT   10    9    4                                                       
CONECT   11    9   12                                                       
CONECT   12   11   13   38   39                                             
CONECT   13   12   14   15                                                  
CONECT   14   13    9                                                       
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19   37                                                  
CONECT   19   18   20   35                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   17   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   27   32                                             
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   24   28                                                       
CONECT   28   27   29   33   34                                             
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30    3                                                       
CONECT   32   29   24                                                       
CONECT   33   28                                                            
CONECT   34   28                                                            
CONECT   35   19   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   18                                                       
CONECT   38   12                                                            
CONECT   39   12                                                            
CONECT   40    2   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41    1                                                       
MASTER        0    0    0    0    0    0    0    0   42    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₂₈O₁₀

Average Mass

572.5660 Da

Monoisotopic Mass

572.16825 Da

IUPAC Name

(1S,4R,17S,20R)-3,3,19,19-tetramethyl-2,6,9,16,18,22,25,33,35,38-decaoxanonacyclo[21.9.2.2^{14,17}.1^{1,4}.1^{17,20}.0^{7,15}.0^{8,12}.0^{24,28}.0^{30,34}]octatriaconta-7,10,12,14,23,26,28,30(34),31,36-decaene

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1(C)O[C@@]23O[C@@H]1COC1=C4OC=CC4=CC4=C1O[C@]1(O[C@H](COC5=C6OC=CC6=CC(C=C2)=C5O3)C(C)(C)O1)C=C4

InChI Identifier

InChI=1S/C32H28O10/c1-29(2)21-15-35-27-23-19(7-11-33-23)14-18-6-10-32(40-26(18)27)38-22(30(3,4)42-32)16-36-28-24-20(8-12-34-24)13-17-5-9-31(37-21,41-29)39-25(17)28/h5-14,21-22H,15-16H2,1-4H3/t21-,22-,31-,32-/m1/s1

InChI Key

FZLRWUYBDZIACJ-GAJZAHEVSA-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
Pleurospermum rivulorum	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

1-benzopyrans

Alternative Parents

Substituents

1-benzopyran
Benzofuran
Alkyl aryl ether
Carboxylic acid orthoester
Ortho ester
Benzenoid
Furan
Meta-dioxolane
Heteroaromatic compound
Orthocarboxylic acid derivative
Ether
Oxacycle
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
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	4.61	ALOGPS
logP	6.26	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	100.12 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	148.74 m³·mol⁻¹	ChemAxon
Polarizability	58.51 Å³	ChemAxon
Number of Rings	9	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

C00032879

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

15886330

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (+)-Cyclorivulobirin C (NP0072829)

MOL for NP0072829 ((+)-Cyclorivulobirin C)

3D MOL for NP0072829 ((+)-Cyclorivulobirin C)

3D SDF for NP0072829 ((+)-Cyclorivulobirin C)

3D-SDF for NP0072829 ((+)-Cyclorivulobirin C)

PDB for NP0072829 ((+)-Cyclorivulobirin C)

3D PDB for NP0072829 ((+)-Cyclorivulobirin C)

SMILES for NP0072829 ((+)-Cyclorivulobirin C)

INCHI for NP0072829 ((+)-Cyclorivulobirin C)

Structure for NP0072829 ((+)-Cyclorivulobirin C)

3D Structure for NP0072829 ((+)-Cyclorivulobirin C)