Np mrd loader

Record Information
Version2.0
Created at2024-09-05 10:30:21 UTC
Updated at2024-11-01 00:18:19 UTC
NP-MRD IDNP0333781
Natural Product DOIhttps://doi.org/10.57994/3260
Secondary Accession NumbersNone
Natural Product Identification
Common Namemaydisen I
DescriptionMaydisen I belongs to the class of organic compounds known as ophiobolane sesterterpenoids. These are sesterterpnoids with a structure based on the ophiobolane backbone. Ophiobolane is a tricyclic compound consisting of two cyclopentane rings joined by a cyclooctane ring, and carries a methyl group at the 1-, 4-, and 8-position, as well as a 6-methylheptane group at the 12-position. Based on a literature review very few articles have been published on maydisen I.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC27H42O4
Average Mass430.6290 Da
Monoisotopic Mass430.30831 Da
IUPAC Name(1R,3S,7R,8E,10S,11S,12R)-8-(dimethoxymethyl)-10-hydroxy-1,4-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]tricyclo[9.3.0.0^{3,7}]tetradeca-4,8-dien-6-one
Traditional Name(1R,3S,7R,8E,10S,11S,12R)-8-(dimethoxymethyl)-10-hydroxy-1,4-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]tricyclo[9.3.0.0^{3,7}]tetradeca-4,8-dien-6-one
CAS Registry NumberNot Available
SMILES
[H][C@@]1(CC[C@]2(C)C[C@]3([H])C(C)=CC(=O)[C@@]3([H])\C(=C/[C@H](O)[C@@]12[H])C(OC)OC)[C@@H](C)CCC=C(C)C
InChI Identifier
InChI=1S/C27H42O4/c1-16(2)9-8-10-17(3)19-11-12-27(5)15-21-18(4)13-22(28)24(21)20(26(30-6)31-7)14-23(29)25(19)27/h9,13-14,17,19,21,23-26,29H,8,10-12,15H2,1-7H3/b20-14+/t17-,19+,21+,23-,24-,25+,27+/m0/s1
InChI KeyZACCWMUHUTZOGT-ONXMLBIGSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D_DEPT NMR13C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)15023682370@163.comHuazhong university of science and technologyYong Shen2024-09-05View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)15023682370@163.comHuazhong university of science and technologyYong Shen2024-09-05View Spectrum
NOESY NMR[1H, 1H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)15023682370@163.comHuazhong university of science and technologyYong Shen2024-09-05View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)15023682370@163.comHuazhong university of science and technologyYong Shen2024-09-05View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)15023682370@163.comHuazhong university of science and technologyYong Shen2024-09-05View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)15023682370@163.comHuazhong university of science and technologyYong Shen2024-09-05View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)15023682370@163.comHuazhong university of science and technologyYong Shen2024-09-05View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 400.132470967, CDCl3, simulated)15023682370@163.comHuazhong university of science and technologyYong Shen2024-09-05View Spectrum
Species
Species of Origin
Species NameSourceReference
maydis
      Not Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as ophiobolane sesterterpenoids. These are sesterterpnoids with a structure based on the ophiobolane backbone. Ophiobolane is a tricyclic compound consisting of two cyclopentane rings joined by a cyclooctane ring, and carries a methyl group at the 1-, 4-, and 8-position, as well as a 6-methylheptane group at the 12-position.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassSesterterpenoids
Direct ParentOphiobolane sesterterpenoids
Alternative Parents
Substituents
  • Ophiobolane sesterterpenoid
  • Alpha,beta-unsaturated ketone
  • Enone
  • Acryloyl-group
  • Secondary alcohol
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic 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
logP5.33ChemAxon
pKa (Strongest Acidic)14.45ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.76 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity127.76 m³·mol⁻¹ChemAxon
Polarizability50.85 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
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