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(+/-)-Deoxytylophorinine

PubChem CID: 6426880

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Compound Synonyms (+/-)-deoxypergularinine, 3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine, 3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro(9,10-f)indolizine, (+/-)-Deoxytylophorinine, CHEMBL497756, SCHEMBL13222726
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 30.9
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CC2CC3C4CCCCC4C4CCCCC4C3CC2C1
Np Classifier Class Indolizidine alkaloids
Deep Smiles COcccccc6)cccOC))ccc6cc%10CCCCCN5C9)))))))))))OC
Heavy Atom Count 27.0
Classyfire Class Phenanthrenes and derivatives
Scaffold Graph Node Level C1CCC2C(C1)C1CCCCC1C1CN3CCCC3CC21
Classyfire Subclass Phenanthroindolizidines
Isotope Atom Count 0.0
Molecular Complexity 528.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id n.a.
Iupac Name 3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Benzenoids
Xlogp 4.8
Gsk 4 400 Rule False
Molecular Formula C23H25NO3
Scaffold Graph Node Bond Level c1ccc2c(c1)c1c(c3ccccc32)CN2CCCC2C1
Prediction Swissadme 1.0
Inchi Key RFPUTOSCASFEEO-UHFFFAOYSA-N
Silicos It Class Poorly soluble
Fcsp3 0.391304347826087
Logs -4.423
Rotatable Bond Count 3.0
Logd 3.607
Synonyms deoxytylophorinine
Esol Class Moderately soluble
Functional Groups CN(C)C, cOC
Compound Name (+/-)-Deoxytylophorinine
Prediction Hob Swissadme 1.0
Exact Mass 363.183
Formal Charge 0.0
Monoisotopic Mass 363.183
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 363.4
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -5.277937103703703
Inchi InChI=1S/C23H25NO3/c1-25-15-6-7-16-17-9-14-5-4-8-24(14)13-21(17)20-12-23(27-3)22(26-2)11-19(20)18(16)10-15/h6-7,10-12,14H,4-5,8-9,13H2,1-3H3
Smiles COC1=CC2=C(C=C1)C3=C(CN4CCCC4C3)C5=CC(=C(C=C52)OC)OC
Nring 5.0
Np Classifier Biosynthetic Pathway Alkaloids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Lysine alkaloids

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