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Record Information
Version1.0
Created at2021-01-05 23:36:27 UTC
Updated at2021-07-15 17:17:18 UTC
NP-MRD IDNP0014445
Secondary Accession NumbersNone
Natural Product Identification
Common NamePinensin A
Provided ByNPAtlasNPAtlas Logo
Description Pinensin A is found in Chitinophaga pinensis. It was first documented in 2015 (PMID: 26211520). Based on a literature review very few articles have been published on Pinensin A.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC93H137N27O28S2
Average Mass2145.4000 Da
Monoisotopic Mass2143.95678 Da
IUPAC Name(2S)-2-{[(1R,4S,7S,13S,16S,19S,22R,23R,26R,29S,32S,35Z,38Z,43S,44S,47S,50S)-44-[(2S)-2-[(2Z)-2-{[(2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]formamido}but-2-enamido]-3-(1H-imidazol-5-yl)propanamido]-29,32-bis[(2S)-butan-2-yl]-13-(2-carboxyethyl)-16,19-bis(carboxymethyl)-35,38-diethylidene-7-[(1H-imidazol-5-yl)methyl]-23,43,50-trimethyl-4-(2-methylpropyl)-3,6,9,12,15,18,21,28,31,34,37,40,45,48,51-pentadecaoxo-47-(propan-2-yl)-24,42-dithia-2,5,8,11,14,17,20,27,30,33,36,39,46,49,52-pentadecaazabicyclo[20.18.12]dopentacontan-26-yl]formamido}propanoic acid
Traditional Name(2S)-2-{[(1R,4S,7S,13S,16S,19S,22R,23R,26R,29S,32S,35Z,38Z,43S,44S,47S,50S)-44-[(2S)-2-[(2Z)-2-{[(2S)-1-[(2S)-2-amino-3-(3H-imidazol-4-yl)propanoyl]pyrrolidin-2-yl]formamido}but-2-enamido]-3-(3H-imidazol-4-yl)propanamido]-29,32-bis[(2S)-butan-2-yl]-13-(2-carboxyethyl)-16,19-bis(carboxymethyl)-35,38-diethylidene-7-(3H-imidazol-4-ylmethyl)-47-isopropyl-23,43,50-trimethyl-4-(2-methylpropyl)-3,6,9,12,15,18,21,28,31,34,37,40,45,48,51-pentadecaoxo-24,42-dithia-2,5,8,11,14,17,20,27,30,33,36,39,46,49,52-pentadecaazabicyclo[20.18.12]dopentacontan-26-yl]formamido}propanoic acid
CAS Registry NumberNot Available
SMILES
CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)\C(NC(=O)\C(NC(=O)[C@@H]2CS[C@@H](C)[C@@H](NC(=O)[C@H](CC3=CN=CN3)NC(=O)C(\NC(=O)[C@@H]3CCCN3C(=O)[C@@H](N)CC3=CN=CN3)=C\C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)SC[C@H](NC1=O)C(=O)N[C@@H](C)C(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC(C)C)C(=O)N2)=C\C)=C\C)[C@@H](C)CC
InChI Identifier
InChI=1S/C93H137N27O28S2/c1-16-43(10)70-88(142)114-62(84(138)103-46(13)93(147)148)36-149-47(14)72-90(144)112-61(31-68(126)127)82(136)111-60(30-67(124)125)81(135)108-56(23-24-66(122)123)75(129)98-35-65(121)104-58(28-50-33-96-39-100-50)80(134)109-57(26-41(6)7)79(133)113-63(85(139)106-53(18-3)76(130)105-55(20-5)78(132)116-71(44(11)17-2)89(143)117-70)37-150-48(15)73(91(145)115-69(42(8)9)87(141)102-45(12)74(128)118-72)119-83(137)59(29-51-34-97-40-101-51)110-77(131)54(19-4)107-86(140)64-22-21-25-120(64)92(146)52(94)27-49-32-95-38-99-49/h18-20,32-34,38-48,52,56-64,69-73H,16-17,21-31,35-37,94H2,1-15H3,(H,95,99)(H,96,100)(H,97,101)(H,98,129)(H,102,141)(H,103,138)(H,104,121)(H,105,130)(H,106,139)(H,107,140)(H,108,135)(H,109,134)(H,110,131)(H,111,136)(H,112,144)(H,113,133)(H,114,142)(H,115,145)(H,116,132)(H,117,143)(H,118,128)(H,119,137)(H,122,123)(H,124,125)(H,126,127)(H,147,148)/b53-18-,54-19-,55-20-/t43-,44-,45-,46-,47+,48-,52-,56-,57-,58-,59-,60-,61-,62-,63-,64-,69-,70-,71-,72-,73+/m0/s1
InChI KeyXTTVRTRTRBWWOP-SKCHWBJJSA-N
Spectra
Spectrum TypeDescriptionDepositor IDDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart Lab2021-06-20View Spectrum
Species
Species of Origin
Species NameSourceReference
Chitinophaga pinensis
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
logP-16ChemAxon
pKa (Strongest Acidic)2.85ChemAxon
pKa (Strongest Basic)7.82ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count32ChemAxon
Hydrogen Donor Count27ChemAxon
Polar Surface Area834.47 ŲChemAxon
Rotatable Bond Count30ChemAxon
Refractivity533.83 m³·mol⁻¹ChemAxon
Polarizability220.74 ųChemAxon
Number of Rings6ChemAxon
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 ID35000188
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139588753
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Mohr KI, Volz C, Jansen R, Wray V, Hoffmann J, Bernecker S, Wink J, Gerth K, Stadler M, Muller R: Pinensins: the first antifungal lantibiotics. Angew Chem Int Ed Engl. 2015 Sep 14;54(38):11254-8. doi: 10.1002/anie.201500927. Epub 2015 Jul 24. [PubMed:26211520 ]