NP-MRD: Showing NP-Card for Rehmannioside C (NP0141140)

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Record Information

Version

1.0

Created at

2022-06-29 22:12:59 UTC

Updated at

2022-06-29 22:12:59 UTC

NP-MRD ID

NP0141140

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Rehmannioside C

Description

Rehmannioside C belongs to the class of organic compounds known as iridoid o-glycosides. These are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid skeleton. Rehmannioside C is found in Rehmannia glutinosa. It was first documented in 2010 (PMID: 21438408). Based on a literature review a significant number of articles have been published on Rehmannioside C (PMID: 34039230) (PMID: 35868852) (PMID: 35868851) (PMID: 35868850) (PMID: 35868849) (PMID: 35868848).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306302200132D          

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M  END

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M  END


  Mrv1652306302200132D          

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M  END
> <DATABASE_ID>
NP0141140

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@]1(C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H34O14/c1-21(35-20-17(30)15(28)13(26)10(6-23)33-20)4-8(24)7-2-3-31-18(11(7)21)34-19-16(29)14(27)12(25)9(5-22)32-19/h2-3,7-20,22-30H,4-6H2,1H3/t7-,8+,9+,10+,11+,12+,13-,14-,15-,16+,17+,18-,19-,20+,21-/m0/s1

> <INCHI_KEY>
MITBZAODGSBUIS-YSCABPIUSA-N

> <FORMULA>
C21H34O14

> <MOLECULAR_WEIGHT>
510.489

> <EXACT_MASS>
510.194855775

$$$$

HEADER    PROTEIN                                 30-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUN-22         0                                  
HETATM    1  C   UNK     0       0.358   1.350   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.268  -0.057   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.173  -1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.268  -2.549   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.864  -0.533   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.530   1.777   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.864   2.547   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.864   4.087   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.198   4.857   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.531   4.087   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.531   2.547   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.198   1.777   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       7.865   1.777   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.199   2.547   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       7.865   4.857   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       5.198   6.397   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.530   4.857   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -0.744  -4.013   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -1.602   0.713   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.935  -0.057   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.935  -1.597   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.269  -2.367   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.603  -1.597   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.603  -0.057   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.269   0.713   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -6.936   0.713   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -8.270  -0.057   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -6.936  -2.367   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -4.269  -3.907   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -1.602  -2.367   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6   24                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   23                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    2    7                                                  
CONECT    7    6    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    7   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14   22                                                  
CONECT   14   13   15   21                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   12                                                       
CONECT   18   16   19                                                       
CONECT   19   18                                                            
CONECT   20   15                                                            
CONECT   21   14                                                            
CONECT   22   13                                                            
CONECT   23    4                                                            
CONECT   24    2   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27   35                                                  
CONECT   27   26   28   34                                                  
CONECT   28   27   29   33                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29   25                                                       
CONECT   31   29   32                                                       
CONECT   32   31                                                            
CONECT   33   28                                                            
CONECT   34   27                                                            
CONECT   35   26                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₃₄O₁₄

Average Mass

510.4890 Da

Monoisotopic Mass

510.19486 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@]1(C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C21H34O14/c1-21(35-20-17(30)15(28)13(26)10(6-23)33-20)4-8(24)7-2-3-31-18(11(7)21)34-19-16(29)14(27)12(25)9(5-22)32-19/h2-3,7-20,22-30H,4-6H2,1H3/t7-,8+,9+,10+,11+,12+,13-,14-,15-,16+,17+,18-,19-,20+,21-/m0/s1

InChI Key

MITBZAODGSBUIS-YSCABPIUSA-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
Rehmannia glutinosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as iridoid o-glycosides. These are iridoid monoterpenes containing a glycosyl (usually a pyranosyl) moiety linked to the iridoid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Iridoid O-glycosides

Alternative Parents

Substituents

Iridoid o-glycoside
O-glycosyl compound
Iridoid-skeleton
Glycosyl compound
Monoterpenoid
Bicyclic monoterpenoid
Oxane
Monosaccharide
Cyclic alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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

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

57620784

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

125181686

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Thu VK, Thoa NT, Hien NTT, Hang DTT, Kiem PV: Iridoid glycosides link with phenylpropanoids from Rehmannia glutinosa. Nat Prod Res. 2021 May 27:1-6. doi: 10.1080/14786419.2021.1931189. [PubMed:34039230 ]
Roland D, Powell C, Lloyd A, Trubey R, Tume L, Sefton G, Huang C, Taiyari K, Strange H, Jacob N, Thomas-Jones E, Hood K, Allen D: Paediatric early warning systems: not a simple answer to a complex question. Arch Dis Child. 2022 Jul 22. pii: archdischild-2022-323951. doi: 10.1136/archdischild-2022-323951. [PubMed:35868852 ]
Liu SH, Xiao Z, Mishra SK, Mitchell JC, Smith JC, Quarles LD, Petridis L: Identification of Small-Molecule Inhibitors of Fibroblast Growth Factor 23 Signaling via In Silico Hot Spot Prediction and Molecular Docking to alpha-Klotho. J Chem Inf Model. 2022 Aug 8;62(15):3627-3637. doi: 10.1021/acs.jcim.2c00633. Epub 2022 Jul 22. [PubMed:35868851 ]
Manojlovich M, Krein SL: We don't talk about communication: why technology alone cannot save clinically deteriorating patients. BMJ Qual Saf. 2022 Jul 22. pii: bmjqs-2022-014798. doi: 10.1136/bmjqs-2022-014798. [PubMed:35868850 ]
Torr B, Jones C, Choi S, Allen S, Kavanaugh G, Hamill M, Garrett A, MacMahon S, Loong L, Reay A, Yuan L, Valganon Petrizan M, Monson K, Perry N, Fallowfield L, Jenkins V, Gold R, Taylor A, Gabe R, Wiggins J, Lucassen A, Manchanda R, Gandhi A, George A, Hubank M, Kemp Z, Evans DG, Bremner S, Turnbull C: A digital pathway for genetic testing in UK NHS patients with cancer: BRCA-DIRECT randomised study internal pilot. J Med Genet. 2022 Jul 22. pii: jmg-2022-108655. doi: 10.1136/jmg-2022-108655. [PubMed:35868849 ]
Cafferkey J, Serebriakoff P, de Wit K, Horner DE, Reed MJ: Pulmonary embolism diagnosis: clinical assessment at the front door. Emerg Med J. 2022 Jul 22. pii: emermed-2021-212000. doi: 10.1136/emermed-2021-212000. [PubMed:35868848 ]
Han DE, Yue ZS, Li HW, Liu GZ, Cai BR, Tian P: [Anti-depressant components and mechanism of Rehmanniae Radix based on UPLC-Q-Orbitrap HRMS and network pharmacology]. Zhongguo Zhong Yao Za Zhi. 2022 Feb;47(4):1051-1063. doi: 10.19540/j.cnki.cjcmm.20210811.404. [PubMed:35285206 ]
Kassis EB, Hu S, Lu M, Johnson A, Bose S, Schaefer MS, Talmor D, Lehman LH, Shahn Z: Titration of Ventilator Settings to Target Driving Pressure and Mechanical Power. Respir Care. 2022 Jul 22. pii: respcare.10258. doi: 10.4187/respcare.10258. [PubMed:35868844 ]
Toussaint M, Wijkstra PJ, McKim D, Benditt J, Winck JC, Nasilowski J, Borel JC: Building a home ventilation programme: population, equipment, delivery and cost. Thorax. 2022 Jul 22. pii: thoraxjnl-2021-218410. doi: 10.1136/thoraxjnl-2021-218410. [PubMed:35868847 ]
Furer V, Eviatar T, Freund T, Peleg H, Paran D, Levartovsky D, Kaufman I, Broyde A, Elalouf O, Polachek A, Feld J, Haddad A, Gazitt T, Elias M, Higazi N, Kharouf F, Gertel S, Pel S, Nevo S, Hagin D, Zisman D, Elkayam O: Immunogenicity induced by two and three doses of the BNT162b2 mRNA vaccine in patients with autoimmune inflammatory rheumatic diseases and immunocompetent controls: a longitudinal multicentre study. Ann Rheum Dis. 2022 Nov;81(11):1594-1602. doi: 10.1136/ard-2022-222550. Epub 2022 Jul 22. [PubMed:35868846 ]
Kozycki CT, Kodati S, Huryn L, Wang H, Warner BM, Jani P, Hammoud D, Abu-Asab MS, Jittayasothorn Y, Mattapallil MJ, Tsai WL, Ullah E, Zhou P, Tian X, Soldatos A, Moutsopoulos N, Kao-Hsieh M, Heller T, Cowen EW, Lee CR, Toro C, Kalsi S, Khavandgar Z, Baer A, Beach M, Long Priel D, Nehrebecky M, Rosenzweig S, Romeo T, Deuitch N, Brenchley L, Pelayo E, Zein W, Sen N, Yang AH, Farley G, Sweetser DA, Briere L, Yang J, de Oliveira Poswar F, Schwartz IVD, Silva Alves T, Dusser P, Kone-Paut I, Touitou I, Titah SM, van Hagen PM, van Wijck RTA, van der Spek PJ, Yano H, Benneche A, Apalset EM, Jansson RW, Caspi RR, Kuhns DB, Gadina M, Takada H, Ida H, Nishikomori R, Verrecchia E, Sangiorgi E, Manna R, Brooks BP, Sobrin L, Hufnagel RB, Beck D, Shao F, Ombrello AK, Aksentijevich I, Kastner DL: Gain-of-function mutations in ALPK1 cause an NF-kappaB-mediated autoinflammatory disease: functional assessment, clinical phenotyping and disease course of patients with ROSAH syndrome. Ann Rheum Dis. 2022 Oct;81(10):1453-1464. doi: 10.1136/annrheumdis-2022-222629. Epub 2022 Jul 22. [PubMed:35868845 ]
Barah M, Kilambi V, Friedewald J, Mehrotra S: Implications of Accumulated Cold Time for US Kidney Transplantation Offer Acceptance. Clin J Am Soc Nephrol. 2022 Jul 22. pii: CJN.01600222. doi: 10.2215/CJN.01600222. [PubMed:35868843 ]
Zhang J, Zhang Z, Bao J, Yu Z, Cai M, Li X, Wu T, Xiang J, Cai D: Jia-Jian-Di-Huang-Yin-Zi decoction reduces apoptosis induced by both mitochondrial and endoplasmic reticulum caspase12 pathways in the mouse model of Parkinson's disease. J Ethnopharmacol. 2017 May 5;203:69-79. doi: 10.1016/j.jep.2016.12.053. Epub 2017 Feb 3. [PubMed:28163115 ]
Liu C, Ma R, Wang L, Zhu R, Liu H, Guo Y, Zhao B, Zhao S, Tang J, Li Y, Niu J, Fu M, Zhang D, Gao S: Rehmanniae Radix in osteoporosis: A review of traditional Chinese medicinal uses, phytochemistry, pharmacokinetics and pharmacology. J Ethnopharmacol. 2017 Feb 23;198:351-362. doi: 10.1016/j.jep.2017.01.021. Epub 2017 Jan 19. [PubMed:28111216 ]
Liu C, Tang Y, Hua Y, Shang E, Duan J, Wu D, Ding A: [Bio-activity evaluation of Qinlian Siwu decoction on inhibiting mice uterine contraction in vitro and its components analysis]. Zhongguo Zhong Yao Za Zhi. 2010 Dec;35(24):3362-7. [PubMed:21438408 ]

Showing NP-Card for Rehmannioside C (NP0141140)

MOL for NP0141140 (Rehmannioside C)

3D MOL for NP0141140 (Rehmannioside C)

3D SDF for NP0141140 (Rehmannioside C)

3D-SDF for NP0141140 (Rehmannioside C)

PDB for NP0141140 (Rehmannioside C)

3D PDB for NP0141140 (Rehmannioside C)

SMILES for NP0141140 (Rehmannioside C)

INCHI for NP0141140 (Rehmannioside C)

Structure for NP0141140 (Rehmannioside C)

3D Structure for NP0141140 (Rehmannioside C)