NP-MRD: Showing NP-Card for Colletoin B (NP0044734)

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Record Information

Version

2.0

Created at

2022-02-24 21:14:04 UTC

Updated at

2022-02-24 21:14:04 UTC

NP-MRD ID

NP0044734

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Colletoin B

Description

Not Available

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652302242222142D          

 32 34  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652302242222142D          

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M  END
> <DATABASE_ID>
NP0044734

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12OC(\C=C\C=C\C=C\C)=C3C(=O)O[C@@H](C)C[C@@H](O)C[C@@H](O)[C@]([H])(C(=O)C[C@H]1O)[C@]23[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H28O7/c1-3-4-5-6-7-8-17-19-20-18(15(25)11-16(26)21(20)29-17)14(24)10-13(23)9-12(2)28-22(19)27/h3-8,12-14,16,18,20-21,23-24,26H,9-11H2,1-2H3/b4-3+,6-5+,8-7+/t12-,13+,14+,16+,18+,20-,21-/m0/s1

> <INCHI_KEY>
WKUOASLWFHRTJP-FGASUKGJSA-N

> <FORMULA>
C22H28O7

> <MOLECULAR_WEIGHT>
404.459

> <EXACT_MASS>
404.183503242

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
43.123006869907954

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,4S,6S,12R,13R,16S)-10-[(1E,3E,5E)-hepta-1,3,5-trien-1-yl]-2,4,13-trihydroxy-6-methyl-7,11-dioxatricyclo[7.6.1.0^{12,16}]hexadec-9-ene-8,15-dione

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
0.48777073833333245

> <ALOGPS_LOGS>
-2.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.190204668080934

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.166588986523779

> <JCHEM_PKA_STRONGEST_BASIC>
-2.758616196448421

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
110.1834

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4S,6S,12R,13R,16S)-10-[(1E,3E,5E)-hepta-1,3,5-trien-1-yl]-2,4,13-trihydroxy-6-methyl-7,11-dioxatricyclo[7.6.1.0^{12,16}]hexadec-9-ene-8,15-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-22         0                                  
HETATM    1  O   UNK     0      -1.945   3.521   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -1.678   2.005   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.892   1.058   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.679  -0.467   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.893  -1.415   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.252  -1.046   0.000  0.00  0.00           C+0
HETATM    7  H   UNK     0      -1.465   0.480   0.000  0.00  0.00           H+0
HETATM    8  O   UNK     0      -0.726  -2.493   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.813  -2.441   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.760  -3.655   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.182  -5.082   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.129  -6.297   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.551  -7.724   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.498  -8.938   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.920 -10.366   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.867 -11.580   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.239  -0.961   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.037  -0.098   0.000  0.00  0.00           C+0
HETATM   19  H   UNK     0       1.347   0.576   0.000  0.00  0.00           H+0
HETATM   20  C   UNK     0       0.071   1.438   0.000  0.00  0.00           C+0
HETATM   21  H   UNK     0      -0.036   2.974   0.000  0.00  0.00           H+0
HETATM   22  C   UNK     0       1.456   2.112   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.565   3.648   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.732   1.250   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.117   1.924   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.225   3.460   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.393   1.061   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.284  -0.475   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.560  -1.337   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.899  -1.149   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.623  -0.287   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.614   0.892   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   20                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8   18                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17    9   18   31                                                  
CONECT   18   17    6   19   20                                             
CONECT   19   18                                                            
CONECT   20   18    2   21   22                                             
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   17   32                                                  
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₈O₇

Average Mass

404.4590 Da

Monoisotopic Mass

404.18350 Da

IUPAC Name

(1R,2R,4S,6S,12R,13R,16S)-10-[(1E,3E,5E)-hepta-1,3,5-trien-1-yl]-2,4,13-trihydroxy-6-methyl-7,11-dioxatricyclo[7.6.1.0^{12,16}]hexadec-9-ene-8,15-dione

Traditional Name

(1R,2R,4S,6S,12R,13R,16S)-10-[(1E,3E,5E)-hepta-1,3,5-trien-1-yl]-2,4,13-trihydroxy-6-methyl-7,11-dioxatricyclo[7.6.1.0^{12,16}]hexadec-9-ene-8,15-dione

CAS Registry Number

Not Available

SMILES

[H][C@]12OC(\C=C\C=C\C=C\C)=C3C(=O)O[C@@H](C)C[C@@H](O)C[C@@H](O)[C@]([H])(C(=O)C[C@H]1O)[C@]23[H]

InChI Identifier

InChI=1S/C22H28O7/c1-3-4-5-6-7-8-17-19-20-18(15(25)11-16(26)21(20)29-17)14(24)10-13(23)9-12(2)28-22(19)27/h3-8,12-14,16,18,20-21,23-24,26H,9-11H2,1-2H3/b4-3+,6-5+,8-7+/t12-,13+,14+,16+,18+,20-,21-/m0/s1

InChI Key

WKUOASLWFHRTJP-FGASUKGJSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃/CD₃OD (9:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, CDCl₃/CD₃OD (9:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, CDCl₃/CD₃OD (9:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, CDCl₃/CD₃OD (9:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃/CD₃OD (9:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, CDCl₃/CD₃OD (9:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, CDCl₃/CD₃OD (9:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, CDCl₃/CD₃OD (9:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, CDCl₃/CD₃OD (9:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, CDCl₃/CD₃OD (9:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃/CD₃OD (9:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃/CD₃OD (9:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃/CD₃OD (9:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃/CD₃OD (9:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃/CD₃OD (9:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃/CD₃OD (9:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃/CD₃OD (9:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃/CD₃OD (9:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃/CD₃OD (9:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃/CD₃OD (9:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

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
Colletotrichum	Linington's dataset npmrd_submissions_20220207	34854682

Chemical Taxonomy

Classification

Not classified

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	1.52	ALOGPS
logP	0.49	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	12.17	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	110.18 m³·mol⁻¹	ChemAxon
Polarizability	43.12 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

Not Available

References

General References

Showing NP-Card for Colletoin B (NP0044734)

MOL for NP0044734 (Colletoin B)

3D MOL for NP0044734 (Colletoin B)

3D SDF for NP0044734 (Colletoin B)

3D-SDF for NP0044734 (Colletoin B)

PDB for NP0044734 (Colletoin B)

3D PDB for NP0044734 (Colletoin B)

SMILES for NP0044734 (Colletoin B)

INCHI for NP0044734 (Colletoin B)

Structure for NP0044734 (Colletoin B)

3D Structure for NP0044734 (Colletoin B)