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Showing NP-Card for 15b-β-Methoxy-5-N-acetyladreemin (NP0331155)

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Record Information
Version2.0
Created at2022-11-17 18:52:36 UTC
Updated at2024-09-03 04:14:45 UTC
NP-MRD IDNP0331155
Natural Product DOIhttps://doi.org/10.57994/0029
Secondary Accession NumbersNone
Natural Product Identification
Common Name15b-β-Methoxy-5-N-acetyladreemin
Description Based on a literature review very few articles have been published on 15b-beta-methoxy-5-N-acetylardeemin.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0331155 (15b-β-Methoxy-5-N-acetyladreemin)

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3D MOL for NP0331155 (15b-β-Methoxy-5-N-acetyladreemin)
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3D SDF for NP0331155 (15b-β-Methoxy-5-N-acetyladreemin)
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3D-SDF for NP0331155 (15b-β-Methoxy-5-N-acetyladreemin)
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PDB for NP0331155 (15b-β-Methoxy-5-N-acetyladreemin)
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3D PDB for NP0331155 (15b-β-Methoxy-5-N-acetyladreemin)
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SMILES for NP0331155 (15b-β-Methoxy-5-N-acetyladreemin)
[H]C([H])=C([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]12C3=C([H])C([H])=C([H])C([H])=C3N(C(=O)C([H])([H])[H])[C@]1([H])N1C(=O)[C@@]([H])(N3C(=O)C4=C([H])C([H])=C([H])C([H])=C4N=C3[C@@]1(OC([H])([H])[H])C2([H])[H])C([H])([H])[H]
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INCHI for NP0331155 (15b-β-Methoxy-5-N-acetyladreemin)
InChI=1S/C29H30N4O4/c1-7-27(4,5)28-16-29(37-6)25-30-21-14-10-8-12-19(21)24(36)31(25)17(2)23(35)33(29)26(28)32(18(3)34)22-15-11-9-13-20(22)28/h7-15,17,26H,1,16H2,2-6H3/t17-,26+,28-,29-/m0/s1
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Synonyms
ValueSource
15b-b-Methoxy-5-N-acetylardeeminGenerator
15b-Β-methoxy-5-N-acetylardeeminGenerator
Chemical FormulaC29H30N4O4
Average Mass498.5830 Da
Monoisotopic Mass498.22671 Da
IUPAC Name(1S,12S,15R,23S)-16-acetyl-1-methoxy-12-methyl-23-(2-methylbut-3-en-2-yl)-3,11,14,16-tetraazahexacyclo[12.10.0.0^{2,11}.0^{4,9}.0^{15,23}.0^{17,22}]tetracosa-2,4,6,8,17,19,21-heptaene-10,13-dione
Traditional Name(1S,12S,15R,23S)-16-acetyl-1-methoxy-12-methyl-23-(2-methylbut-3-en-2-yl)-3,11,14,16-tetraazahexacyclo[12.10.0.0^{2,11}.0^{4,9}.0^{15,23}.0^{17,22}]tetracosa-2,4,6,8,17,19,21-heptaene-10,13-dione
CAS Registry NumberNot Available
SMILES
[H]C([H])=C([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]12C3=C([H])C([H])=C([H])C([H])=C3N(C(=O)C([H])([H])[H])[C@]1([H])N1C(=O)[C@@]([H])(N3C(=O)C4=C([H])C([H])=C([H])C([H])=C4N=C3[C@@]1(OC([H])([H])[H])C2([H])[H])C([H])([H])[H]
InChI Identifier
InChI=1S/C29H30N4O4/c1-7-27(4,5)28-16-29(37-6)25-30-21-14-10-8-12-19(21)24(36)31(25)17(2)23(35)33(29)26(28)32(18(3)34)22-15-11-9-13-20(22)28/h7-15,17,26H,1,16H2,2-6H3/t17-,26+,28-,29-/m0/s1
InChI KeyJKIJFAKSQSUHJR-SAQMNMOHSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)z.khalil@uq.edu.auNot AvailableNot Available2024-05-12View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)z.khalil@uq.edu.auNot AvailableNot Available2024-05-12View Spectrum
ROESY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)z.khalil@uq.edu.auNot AvailableNot Available2024-05-12View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)z.khalil@uq.edu.auNot AvailableNot Available2024-05-12View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)z.khalil@uq.edu.auNot AvailableNot Available2024-05-12View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)z.khalil@uq.edu.auNot AvailableNot Available2024-05-12View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)z.khalil@uq.edu.auNot AvailableNot Available2024-05-12View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
sp. (CMB-M081F)
      Not 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
logP3.1ALOGPS
logP3.69ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)16.76ChemAxon
pKa (Strongest Basic)1.26ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area82.52 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity139.59 m³·mol⁻¹ChemAxon
Polarizability53 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID34981426  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139584831  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Khalil ZG, Huang XC, Raju R, Piggott AM, Capon RJ: Shornephine A: structure, chemical stability, and P-glycoprotein inhibitory properties of a rare diketomorpholine from an Australian marine-derived Aspergillus sp. J Org Chem. 2014 Sep 19;79(18):8700-5. doi: 10.1021/jo501501z. Epub 2014 Sep 2. [PubMed:25158286  ]