NP-MRD: Showing NP-Card for Carmichaenine B (NP0138906)

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Record Information

Version

2.0

Created at

2022-06-29 19:22:36 UTC

Updated at

2022-06-29 19:22:36 UTC

NP-MRD ID

NP0138906

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Carmichaenine B

Description

It was first documented in 2022 (PMID: 35863843). Based on a literature review a significant number of articles have been published on Carmichaenine B (PMID: 35863823) (PMID: 35863777) (PMID: 35863751) (PMID: 35863717).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292221222D          

 31 36  0  0  1  0            999 V2000
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   -0.5106    0.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6588   -0.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7386   -2.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2651   -1.9996    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.4024   -1.2058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.3214    0.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7448   -0.1610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2286   -0.1963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0429    0.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5089   -0.3711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  0  0  0  0
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M  END

     RDKit          3D

 68 73  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306292221222D          

 31 36  0  0  1  0            999 V2000
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 27 28  1  0  0  0  0
  8 29  1  1  0  0  0
  5 30  1  6  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0138906

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCN1C[C@]2(CO)CC[C@H](O)[C@]34[C@H]1C([C@H](OC)[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@]4(O)[C@@H]1[C@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C23H37NO7/c1-4-24-9-20(10-25)6-5-13(26)23-18(20)16(31-3)14(19(23)24)21(28)8-12(30-2)11-7-22(23,29)17(21)15(11)27/h11-19,25-29H,4-10H2,1-3H3/t11-,12+,13+,14?,15+,16+,17-,18-,19-,20+,21+,22+,23-/m1/s1

> <INCHI_KEY>
IVNCQHJFFGCDLK-PCHVQWGKSA-N

> <FORMULA>
C23H37NO7

> <MOLECULAR_WEIGHT>
439.549

> <EXACT_MASS>
439.257002535

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
46.891677847185164

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3R,4S,5S,6S,8S,10R,13S,16S,17R,18R)-11-ethyl-13-(hydroxymethyl)-6,18-dimethoxy-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecane-2,4,8,16-tetrol

> <ALOGPS_LOGP>
-1.17

> <JCHEM_LOGP>
-2.8591316713333343

> <ALOGPS_LOGS>
-1.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.03803504565575

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.48955869605738

> <JCHEM_PKA_STRONGEST_BASIC>
9.132025945422516

> <JCHEM_POLAR_SURFACE_AREA>
122.85000000000002

> <JCHEM_REFRACTIVITY>
110.68519999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.17e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3R,4S,5S,6S,8S,10R,13S,16S,17R,18R)-11-ethyl-13-(hydroxymethyl)-6,18-dimethoxy-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecane-2,4,8,16-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0      -0.495   3.145   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.953   1.570   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -0.182  -0.180   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -1.230  -1.505   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.555  -2.953   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.123  -4.494   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.379  -4.926   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.361  -3.733   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.970  -2.125   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.751  -2.251   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.584  -0.564   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.467   0.070   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.390  -0.301   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.160  -0.366   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.680   0.015   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.834  -1.081   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.318  -2.659   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.787  -3.979   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.431  -2.924   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.314  -1.920   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.516  -3.304   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.931  -4.239   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.827  -4.698   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       8.417  -0.693   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       9.153   0.723   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.075   1.266   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -0.999   0.345   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.682   0.401   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.887  -4.652   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.043  -3.819   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.803  -5.261   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   13                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10   30                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   29                                                  
CONECT    9    8   10   13   19                                             
CONECT   10    9    5   11                                                  
CONECT   11   10   12   27                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12    9    3                                                  
CONECT   14   12   15   20   26                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   24                                                  
CONECT   17   16   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18    9   20   23                                             
CONECT   20   19   14   21                                                  
CONECT   21   20   17   22                                                  
CONECT   22   21                                                            
CONECT   23   19                                                            
CONECT   24   16   25                                                       
CONECT   25   24                                                            
CONECT   26   14                                                            
CONECT   27   11   28                                                       
CONECT   28   27                                                            
CONECT   29    8                                                            
CONECT   30    5   31                                                       
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   72    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₃₇NO₇

Average Mass

439.5490 Da

Monoisotopic Mass

439.25700 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

2065228-60-4

SMILES

CCN1C[C@]2(CO)CC[C@H](O)[C@]34[C@H]1C([C@H](OC)[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@]4(O)[C@@H]1[C@H]2O

InChI Identifier

InChI=1S/C23H37NO7/c1-4-24-9-20(10-25)6-5-13(26)23-18(20)16(31-3)14(19(23)24)21(28)8-12(30-2)11-7-22(23,29)17(21)15(11)27/h11-19,25-29H,4-10H2,1-3H3/t11-,12+,13+,14?,15+,16+,17-,18-,19-,20+,21+,22+,23-/m1/s1

InChI Key

IVNCQHJFFGCDLK-PCHVQWGKSA-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

Not Available

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

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

107562018

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

134714906

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Matei VP, Rosca AE, Pavel AN, Paun RM, Gmel G, Daeppen JB, Studer J: Risk factors and consequences of traumatic brain injury in a Swiss male population cohort. BMJ Open. 2022 Jul 21;12(7):e055986. doi: 10.1136/bmjopen-2021-055986. [PubMed:35863843 ]
Lin J, Dai Y, Sang C, Song G, Xiang B, Zhang M, Dong L, Xia X, Ma J, Shen X, Ji S, Zhang S, Wang M, Fang H, Zhang X, Wang X, Zhang B, Zhou J, Fan J, Zhou H, Gao D, Gao Q: Multimodule characterization of immune subgroups in intrahepatic cholangiocarcinoma reveals distinct therapeutic vulnerabilities. J Immunother Cancer. 2022 Jul;10(7):e004892. doi: 10.1136/jitc-2022-004892. [PubMed:35863823 ]
Tian QH, -Han K, Wang T, Min DL, Wu CG: Percutaneous Sacroplasty with or without Radiofrequency Ablation for Treatment of Painful Sacral Metastases. AJNR Am J Neuroradiol. 2022 Jul 21;43(8):1222-7. doi: 10.3174/ajnr.A7587. [PubMed:35863777 ]
Sparrow ZM, Ernst BG, Quady TK, DiStasio RA Jr: Uniting Nonempirical and Empirical Density Functional Approximation Strategies Using Constraint-Based Regularization. J Phys Chem Lett. 2022 Aug 4;13(30):6896-6904. doi: 10.1021/acs.jpclett.2c00643. Epub 2022 Jul 21. [PubMed:35863751 ]
Dindhoria K, Kumar S, Baliyan N, Raphel S, Halami PM, Kumar R: Bacillus licheniformis MCC 2514 genome sequencing and functional annotation for providing genetic evidence for probiotic gut adhesion properties and its applicability as a bio-preservative agent. Gene. 2022 Oct 5;840:146744. doi: 10.1016/j.gene.2022.146744. Epub 2022 Jul 18. [PubMed:35863717 ]

Showing NP-Card for Carmichaenine B (NP0138906)

MOL for NP0138906 (Carmichaenine B)

3D MOL for NP0138906 (Carmichaenine B)

3D SDF for NP0138906 (Carmichaenine B)

3D-SDF for NP0138906 (Carmichaenine B)

PDB for NP0138906 (Carmichaenine B)

3D PDB for NP0138906 (Carmichaenine B)

SMILES for NP0138906 (Carmichaenine B)

INCHI for NP0138906 (Carmichaenine B)

Structure for NP0138906 (Carmichaenine B)

3D Structure for NP0138906 (Carmichaenine B)