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Record Information
Version2.0
Created at2024-07-10 10:40:33 UTC
Updated at2024-11-01 00:06:53 UTC
NP-MRD IDNP0333591
Natural Product DOIhttps://doi.org/10.57994/3066
Secondary Accession NumbersNone
Natural Product Identification
Common NameUndobolin H
DescriptionUndobolin H 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 Undobolin H.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC25H38O2
Average Mass370.5770 Da
Monoisotopic Mass370.28718 Da
IUPAC Name(1R,3S,7R,8R,11S,12R)-8-(hydroxymethyl)-1,4-dimethyl-12-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]tricyclo[9.3.0.0^{3,7}]tetradec-4-en-6-one
Traditional Name(1R,3S,7R,8R,11S,12R)-8-(hydroxymethyl)-1,4-dimethyl-12-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]tricyclo[9.3.0.0^{3,7}]tetradec-4-en-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@H](CO)CC[C@@]12[H])[C@@H](C)\C=C/C=C(C)C
InChI Identifier
InChI=1S/C25H38O2/c1-16(2)7-6-8-17(3)20-11-12-25(5)14-21-18(4)13-23(27)24(21)19(15-26)9-10-22(20)25/h6-8,13,17,19-22,24,26H,9-12,14-15H2,1-5H3/b8-6-/t17-,19-,20+,21+,22-,24-,25+/m0/s1
InChI KeyQFZXFFJFSRMNIQ-MYHGXQJGSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
NOESY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)1210751893@qq.comHuazhong University if Science and technologyYuyi Zheng2024-07-10View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)1210751893@qq.comHuazhong University if Science and technologyYuyi Zheng2024-07-10View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)1210751893@qq.comHuazhong University if Science and technologyYuyi Zheng2024-07-10View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)1210751893@qq.comHuazhong University if Science and technologyYuyi Zheng2024-07-10View Spectrum
1D_DEPT NMR13C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)1210751893@qq.comHuazhong University if Science and technologyYuyi Zheng2024-07-10View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)1210751893@qq.comHuazhong University if Science and technologyYuyi Zheng2024-07-10View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)1210751893@qq.comHuazhong University if Science and technologyYuyi Zheng2024-07-10View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 600.203706235, CDCl3, simulated)1210751893@qq.comHuazhong University if Science and technologyYuyi Zheng2024-07-10View Spectrum
Species
Species of Origin
Species NameSourceReference
undulatus
      Not Available
Chemical Taxonomy
DescriptionThis compound 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
  • Long chain fatty alcohol
  • Fatty alcohol
  • Fatty acyl
  • Alpha,beta-unsaturated ketone
  • Enone
  • Acryloyl-group
  • 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
logP5.53ChemAxon
pKa (Strongest Acidic)15.44ChemAxon
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity116.14 m³·mol⁻¹ChemAxon
Polarizability44.97 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
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