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Record Information
Version1.0
Created at2022-06-29 17:28:42 UTC
Updated at2022-06-29 17:28:42 UTC
NP-MRD IDNP0138420
Secondary Accession NumbersNone
Natural Product Identification
Common NameCBGB
Description It was first documented in 2022 (PMID: 35850976). Based on a literature review very few articles have been published on methyl (2E)-2-[(2R,4S,5S)-5-ethenyl-12-methoxy-7-oxo-7λ⁵,17-diazatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]Heptadeca-1(10),11(16),12,14-tetraen-4-yl]-3-methoxyprop-2-enoate (PMID: 35850975) (PMID: 35850974) (PMID: 35850973) (PMID: 35850972) (PMID: 35850971) (PMID: 35850970).
Structure
Thumb
Synonyms
ValueSource
Methyl (2E)-2-[(2R,4S,5S)-5-ethenyl-12-methoxy-7-oxo-7,17-diazatetracyclo[8.7.0.0,.0,]heptadeca-1(10),11(16),12,14-tetraen-4-yl]-3-methoxyprop-2-enoic acidGenerator
Chemical FormulaC20H30O2
Average Mass302.4580 Da
Monoisotopic Mass302.22458 Da
IUPAC Name(2S,3S,12bR)-2-[(1E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]-3-ethenyl-8-methoxy-1H,2H,3H,4H,5H,6H,7H,12H,12bH-indolo[2,3-a]quinolizin-5-ium-5-olate
Traditional Name(2S,3S,12bR)-2-[(1E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]-3-ethenyl-8-methoxy-1H,2H,3H,4H,6H,7H,12H,12bH-indolo[2,3-a]quinolizin-5-ium-5-olate
CAS Registry NumberNot Available
SMILES
CCCCC1=CC(O)=C(C\C=C(/C)CCC=C(C)C)C(O)=C1
InChI Identifier
InChI=1S/C20H30O2/c1-5-6-10-17-13-19(21)18(20(22)14-17)12-11-16(4)9-7-8-15(2)3/h8,11,13-14,21-22H,5-7,9-10,12H2,1-4H3/b16-11+
InChI KeyLXMICYYYVWWGAM-LFIBNONCSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.94ALOGPS
logP1.87ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)14.25ChemAxon
pKa (Strongest Basic)3.18ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area83.61 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity115 m³·mol⁻¹ChemAxon
Polarizability45.39 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Bravi CA, Dell'Oglio P, Mazzone E, Moschovas MC, Falagario U, Piazza P, Scarcella S, Bednarz C, Sarchi L, Tappero S, Knipper S, De Groote R, Sjoberg D, Schiavina R, Suardi N, Terrone C, Autorino R, Carrieri G, Galosi A, Galfano A, Briganti A, Montorsi F, Patel V, Vickers A, Mottrie A: The Surgical Learning Curve for Biochemical Recurrence After Robot-assisted Radical Prostatectomy. Eur Urol Oncol. 2022 Jul 15. pii: S2588-9311(22)00113-4. doi: 10.1016/j.euo.2022.06.010. [PubMed:35850976 ]
  2. Santiago T, Santos EJF, Ruaro B, Lepri G, Green L, Wildt M, Watanabe S, Lescoat A, Hesselstrand R, Del Galdo F, Pauling JD, Reeve LJ, D'Agostino MA, Matucci-Cerinic M, Iagnocco A, da Silva JAP: Recommendations for the execution and reporting of skin ultrasound in systemic sclerosis: an international collaboration under the WSF skin ultrasound group. RMD Open. 2022 Jul;8(2). pii: rmdopen-2022-002371. doi: 10.1136/rmdopen-2022-002371. [PubMed:35850975 ]
  3. Baraliakos X, Pournara E, Gossec L, Mease PJ, White R, O'Brien E, Schulz B, Marzo-Ortega H, Coates LC: Predictors of response to secukinumab in patients with psoriatic arthritis and axial manifestations: a post-hoc analysis of the MAXIMISE trial. RMD Open. 2022 Jul;8(2). pii: rmdopen-2022-002303. doi: 10.1136/rmdopen-2022-002303. [PubMed:35850974 ]
  4. van Zante A, Flanagan MB, Floyd AD, Johnson DN, Manucha V, McGrath CM, VandenBussche CJ, Griffith CC: High-risk human papillomavirus testing in cytology aspiration samples from the head and neck part 2: a survey of the American Society of Cytopathology community. J Am Soc Cytopathol. 2022 Sep-Oct;11(5):306-312. doi: 10.1016/j.jasc.2022.06.005. Epub 2022 Jun 22. [PubMed:35850973 ]
  5. Wise J: Record number of consultant physician jobs are unfilled, census shows. BMJ. 2022 Jul 18;378:o1782. doi: 10.1136/bmj.o1782. [PubMed:35850972 ]
  6. Li P, Jin C, Cui C, Cai P, Manohar SA, Jin L, Wei X, Pan S, Dixon RAF, Liu Q: Impact of family history of coronary artery disease on clinical outcomes in Takotsubo cardiomyopathy. J Investig Med. 2022 Jul 18. pii: jim-2021-002186. doi: 10.1136/jim-2021-002186. [PubMed:35850971 ]
  7. Ramon A, Torres AM, Milara J, Cascon J, Blasco P, Mateo J: eXtreme Gradient Boosting-based method to classify patients with COVID-19. J Investig Med. 2022 Jul 18. pii: jim-2021-002278. doi: 10.1136/jim-2021-002278. [PubMed:35850970 ]
  8. Rotimi DE, Olaolu TD, Adeyemi OS: Pharmacological action of quercetin against testicular dysfunction: A mini review. J Integr Med. 2022 Sep;20(5):396-401. doi: 10.1016/j.joim.2022.07.001. Epub 2022 Jul 8. [PubMed:35850969 ]
  9. Zhang Y, Zhong DL, Zheng YL, Li YX, Huang YJ, Jiang YJ, Jin RJ, Li J: Influence of electroacupuncture on ghrelin and the phosphoinositide 3-kinase/protein kinase B/endothelial nitric oxide synthase signaling pathway in spontaneously hypertensive rats. J Integr Med. 2022 Sep;20(5):432-441. doi: 10.1016/j.joim.2022.06.007. Epub 2022 Jun 30. [PubMed:35850968 ]
  10. Topaz O: Excimer Laser-Induced Adverse Coronary Events: Discerning the Merits and Shortcomings of the MAUDE Database Report. Cardiovasc Revasc Med. 2022 Oct;43:155-157. doi: 10.1016/j.carrev.2022.07.005. Epub 2022 Jul 11. [PubMed:35850967 ]