Np mrd loader

Record Information
Version2.0
Created at2022-04-28 09:26:22 UTC
Updated at2022-04-28 09:26:22 UTC
NP-MRD IDNP0065183
Secondary Accession NumbersNone
Natural Product Identification
Common NameGomeric acid
DescriptionGomeric acid, also known as gomerate, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Gomeric acid is found in Sideritis gomerae and Sideritis nutans. It was first documented in 2022 (PMID: 35487672). Based on a literature review a significant number of articles have been published on Gomeric acid (PMID: 35487668) (PMID: 35487667) (PMID: 35487664) (PMID: 35487659).
Structure
Thumb
Synonyms
ValueSource
GomerateGenerator
Chemical FormulaC20H34O3
Average Mass322.4890 Da
Monoisotopic Mass322.25079 Da
IUPAC Name2-[(3S,4aS,6aR,10aR,10bS)-3,4a,7,7,10a-pentamethyl-dodecahydro-1H-naphtho[2,1-b]pyran-3-yl]acetic acid
Traditional Name[(3S,4aS,6aR,10aR,10bS)-3,4a,7,7,10a-pentamethyl-octahydro-1H-naphtho[2,1-b]pyran-3-yl]acetic acid
CAS Registry NumberNot Available
SMILES
CC1(C)CCC[C@]2(C)[C@@H]1CC[C@]1(C)O[C@](C)(CC(O)=O)CC[C@@H]21
InChI Identifier
InChI=1S/C20H34O3/c1-17(2)9-6-10-19(4)14(17)8-12-20(5)15(19)7-11-18(3,23-20)13-16(21)22/h14-15H,6-13H2,1-5H3,(H,21,22)/t14-,15+,18+,19-,20+/m1/s1
InChI KeyFTDJSNVEZHDIAG-OPTDIUSFSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Sideritis gomeraePlant
Sideritis nutansLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassTriterpenoids
Direct ParentTriterpenoids
Alternative Parents
Substituents
  • Polycyclic triterpenoid
  • Triterpenoid
  • Naphthopyran
  • Naphthalene
  • Pyran
  • Oxane
  • Oxacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Ether
  • Dialkyl ether
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
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
logP4.92ALOGPS
logP4.48ChemAxon
logS-5.5ALOGPS
pKa (Strongest Acidic)4.49ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity91.09 m³·mol⁻¹ChemAxon
Polarizability37.85 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00022269
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound101286255
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Dong XM, Pu XJ, Zhou SZ, Li P, Luo T, Chen ZX, Chen SL, Liu L: Orphan gene PpARDT positively involved in drought tolerance potentially by enhancing ABA response in Physcomitrium (Physcomitrella) patens. Plant Sci. 2022 Jun;319:111222. doi: 10.1016/j.plantsci.2022.111222. Epub 2022 Mar 14. [PubMed:35487672 ]
  2. Ni L, Wang Z, Liu X, Wu S, Hua J, Liu L, Yin Y, Li H, Gu C: Genome-wide study of the GRAS gene family in Hibiscus hamabo Sieb. et Zucc and analysis of HhGRAS14-induced drought and salt stress tolerance in Arabidopsis. Plant Sci. 2022 Jun;319:111260. doi: 10.1016/j.plantsci.2022.111260. Epub 2022 Mar 21. [PubMed:35487668 ]
  3. Paradisone V, Navarro-Leon E, Albacete A, Ruiz JM, Esposito S, Blasco B: Improvement of the physiological response of barley plants to both Zinc deficiency and toxicity by the application of calcium silicate. Plant Sci. 2022 Jun;319:111259. doi: 10.1016/j.plantsci.2022.111259. Epub 2022 Mar 17. [PubMed:35487667 ]
  4. Miranda MT, Espinoza-Nunez E, Silva SF, Pereira L, Hayashi AH, Boscariol-Camargo RL, Carvalho SA, Machado EC, Ribeiro RV: Water stress signaling and hydraulic traits in three congeneric citrus species under water deficit. Plant Sci. 2022 Jun;319:111255. doi: 10.1016/j.plantsci.2022.111255. Epub 2022 Mar 16. [PubMed:35487664 ]
  5. Zeng H, Wu H, Wang G, Dai S, Zhu Q, Chen H, Yi K, Du L: Arabidopsis CAMTA3/SR1 is involved in drought stress tolerance and ABA signaling. Plant Sci. 2022 Jun;319:111250. doi: 10.1016/j.plantsci.2022.111250. Epub 2022 Mar 12. [PubMed:35487659 ]