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Record Information
Version2.0
Created at2024-05-11 03:24:16 UTC
Updated at2024-09-03 04:21:14 UTC
NP-MRD IDNP0333120
Natural Product DOIhttps://doi.org/10.57994/2420
Secondary Accession NumbersNone
Natural Product Identification
Common NameBulbiferamide A
DescriptionBulbiferamide A belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Bulbiferamide A was first documented in 2023 (PMID: 37092875). Based on a literature review very few articles have been published on Bulbiferamide A.
Structure
Thumb
Synonyms
ValueSource
(2S)-2-{[(Z)-[(1S)-1-[(Z)-[(3S,4Z,6S,7E,9S,10E,12S)-9-[(2S)-butan-2-yl]-6-(3-carbamimidamidopropyl)-5,8,11-trihydroxy-3-(2-methylpropyl)-2-oxo-1,4,7,10-tetraazatricyclo[12.6.1.0,]henicosa-4,7,10,14(21),15,17,19-heptaen-12-yl]-C-hydroxycarbonimidoyl]-3-methylbutyl]-C-hydroxycarbonimidoyl]amino}-3-phenylpropanoateGenerator
Chemical FormulaC45H64N10O8
Average Mass873.0690 Da
Monoisotopic Mass872.49086 Da
IUPAC Name(2S)-2-({[(1S)-1-{[(3S,6S,9S,12S)-9-[(2S)-butan-2-yl]-6-(3-carbamimidamidopropyl)-3-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetraazatricyclo[12.6.1.0^{15,20}]henicosa-14(21),15,17,19-tetraen-12-yl]carbamoyl}-3-methylbutyl]carbamoyl}amino)-3-phenylpropanoic acid
Traditional Name(2S)-2-({[(1S)-1-{[(3S,6S,9S,12S)-9-[(2S)-butan-2-yl]-6-(3-carbamimidamidopropyl)-3-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetraazatricyclo[12.6.1.0^{15,20}]henicosa-14(21),15,17,19-tetraen-12-yl]carbamoyl}-3-methylbutyl]carbamoyl}amino)-3-phenylpropanoic acid
CAS Registry NumberNot Available
SMILES
CC[C@H](C)[C@@H]1NC(=O)[C@H](CC2=CN(C3=CC=CC=C23)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC1=O)NC(=O)[C@H](CC(C)C)NC(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O
InChI Identifier
InChI=1S/C45H64N10O8/c1-7-27(6)37-41(59)49-31(17-13-19-48-44(46)47)38(56)51-34(21-26(4)5)42(60)55-24-29(30-16-11-12-18-36(30)55)23-33(40(58)54-37)50-39(57)32(20-25(2)3)52-45(63)53-35(43(61)62)22-28-14-9-8-10-15-28/h8-12,14-16,18,24-27,31-35,37H,7,13,17,19-23H2,1-6H3,(H,49,59)(H,50,57)(H,51,56)(H,54,58)(H,61,62)(H4,46,47,48)(H2,52,53,63)/t27-,31-,32-,33-,34-,35-,37-/m0/s1
InChI KeyHXPTZHQTKSTIMK-OQYWAUBWSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
TOCSY NMR[1H, 1H] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)wzhong49@gatech.eduNot AvailableNot Available2024-05-11View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)wzhong49@gatech.eduNot AvailableNot Available2024-05-11View Spectrum
ROESY NMR[1H, 1H] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)wzhong49@gatech.eduNot AvailableNot Available2024-05-11View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)wzhong49@gatech.eduNot AvailableNot Available2024-05-11View Spectrum
1D_DEPT NMR13C NMR Spectrum (1D, 176 MHz, C2D6OS, experimental)wzhong49@gatech.eduNot AvailableNot Available2024-05-11View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)wzhong49@gatech.eduNot AvailableNot Available2024-05-11View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, C2D6OS, experimental)wzhong49@gatech.eduNot AvailableNot Available2024-05-11View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, C2D6OS, experimental)wzhong49@gatech.eduNot AvailableNot Available2024-05-11View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
sp. MLAF003
      Not Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues.
KingdomOrganic compounds
Super ClassOrganic Polymers
ClassPolypeptides
Sub ClassNot Available
Direct ParentPolypeptides
Alternative Parents
Substituents
  • Polypeptide
  • Cyclic alpha peptide
  • Phenylalanine or derivatives
  • Arginine or derivatives
  • Leucine or derivatives
  • Isoleucine or derivatives
  • N-carbamoyl-alpha-amino acid or derivatives
  • N-carbamoyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Triptan
  • Alpha-amino acid amide
  • Amphetamine or derivatives
  • Alpha-amino acid or derivatives
  • N-substituted-alpha-amino acid
  • Indole or derivatives
  • Heterocyclic fatty acid
  • Branched fatty acid
  • Fatty acyl
  • Benzenoid
  • N-acyl-amine
  • Fatty amide
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Tertiary carboxylic acid amide
  • Pyrroline
  • Carbonic acid derivative
  • Lactam
  • Guanidine
  • Carboxamide group
  • Azacycle
  • Organoheterocyclic compound
  • Carboximidamide
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Imine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic 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
logP1.27ChemAxon
pKa (Strongest Acidic)3.56ChemAxon
pKa (Strongest Basic)12.21ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area278.73 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity244.6 m³·mol⁻¹ChemAxon
Polarizability93.99 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
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 Compound171342075
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available