Np mrd loader

Record Information
Version2.0
Created at2021-01-06 08:00:54 UTC
Updated at2021-07-15 17:40:10 UTC
NP-MRD IDNP0022851
Secondary Accession NumbersNone
Natural Product Identification
Common NameFR901459
Provided ByNPAtlasNPAtlas Logo
Description FR901459 is found in Stachybotrys. FR901459 was first documented in 1993 (PMID: 8294235). Based on a literature review very few articles have been published on (6S,9S,12S,15S,18S,21R,24S,27S,30S,33S)-8,17,23,26,32-pentahydroxy-9-[(1R,2R,4E)-1-hydroxy-2-methylhex-4-en-1-yl]-6-[(1R)-1-hydroxyethyl]-1,4,10,13,19,21,24,28-octamethyl-15,18,27,30,33-pentakis(2-methylpropyl)-12-(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriaconta-7,16,22,25,31-pentaene-2,5,11,14,20,29-hexone.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC62H111N11O13
Average Mass1218.6340 Da
Monoisotopic Mass1217.83628 Da
IUPAC Name(6S,9S,12R,15S,18S,21S,24S,30S)-33-[(1R,2R,4E)-1-hydroxy-2-methylhex-4-en-1-yl]-30-[(1R)-1-hydroxyethyl]-1,4,10,12,15,19,25,28-octamethyl-6,9,18,21,24-pentakis(2-methylpropyl)-3-(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecone
Traditional Name(6S,9S,12R,15S,18S,21S,24S,30S)-33-[(1R,2R,4E)-1-hydroxy-2-methylhex-4-en-1-yl]-30-[(1R)-1-hydroxyethyl]-3-isopropyl-1,4,10,12,15,19,25,28-octamethyl-6,9,18,21,24-pentakis(2-methylpropyl)-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2,5,8,11,14,17,20,23,26,29,32-undecone
CAS Registry NumberNot Available
SMILES
C\C=C\C[C@@H](C)[C@@H](O)[C@@H]1N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@@H](NC1=O)[C@@H](C)O
InChI Identifier
InChI=1S/C62H111N11O13/c1-24-25-26-39(14)52(76)51-57(81)67-49(42(17)74)61(85)68(18)32-48(75)69(19)45(29-35(6)7)55(79)65-43(27-33(2)3)59(83)71(21)46(30-36(8)9)54(78)63-40(15)53(77)64-41(16)58(82)70(20)47(31-37(10)11)56(80)66-44(28-34(4)5)60(84)72(22)50(38(12)13)62(86)73(51)23/h24-25,33-47,49-52,74,76H,26-32H2,1-23H3,(H,63,78)(H,64,77)(H,65,79)(H,66,80)(H,67,81)/b25-24+/t39-,40+,41-,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1
InChI KeyRXQFIJPCAOCJDB-FMOTYOMISA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
StachybotrysNPAtlas
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
logP3.65ALOGPS
logP2.63ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)11.66ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area307.82 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity328.36 m³·mol⁻¹ChemAxon
Polarizability135.94 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA017365
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8009281
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9833558
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Sakamoto K, Tsujii E, Miyauchi M, Nakanishi T, Yamashita M, Shigematsu N, Tada T, Izumi S, Okuhara M: FR901459, a novel immunosuppressant isolated from Stachybotrys chartarum No. 19392. Taxonomy of the producing organism, fermentation, isolation, physico-chemical properties and biological activities. J Antibiot (Tokyo). 1993 Dec;46(12):1788-98. doi: 10.7164/antibiotics.46.1788. [PubMed:8294235 ]