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Stepholidine

PubChem CID: 6917970

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Compound Synonyms l-Stepholidine, 16562-13-3, stepholidine, (-)-Stepholidine, S-Stepholidine, 6H-Dibenzo[a,g]quinolizine-2,10-diol, 5,8,13,13a-tetrahydro-3,9-dimethoxy-, (13aS)-, 0UPX3E69W8, L-(S)-Stepholidine, UNII-0UPX3E69W8, STEPHOLIDINE [WHO-DD], STEPHOLIDINE, (-)-, 3,9-Dimethoxy-13a-alpha-berbine-2,10-diol, (13aS)-3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol, l-2,10-Dihydroxy-3,9-dimethyloxytetrahydropseudoberberine, 6H-dibenzo(A,G)quinolizine-2,10-diol, 5,8,13,13A-tetrahydro-3,9-dimethoxy-, (13AS)-, 6H-Dibenzo(a,g)quinolizine-2,10-diol, 5,8,13,13a-tetrahydro-3,9-dimethoxy-, (S)-, 13a-alpha-BERBINE-2,10-DIOL, 3,9-DIMETHOXY-, 13A.ALPHA.-BERBINE-2,10-DIOL, 3,9-DIMETHOXY-, (13AS)-5,8,13,13A-TETRAHYDRO-3,9-DIMETHOXY-6H-DIBENZO(A,G)QUINOLIZINE-2,10-DIOL, (S)-3,9-dimethoxy-5,8,13,13a-tetrahydro-6H-isoquinolino[3,2-a]isoquinoline-2,10-diol, l-SPD, DTXSID00274461, MFCD00211195, CHEMBL487387, GTPL8370, SCHEMBL10001966, DTXCID70225940, DTXSID70937112, (12bS)-4,10-dimethoxy-7,8,12b,13-tetrahydro-5H-6-azatetraphene-3,11-diol, HY-N6960, BDBM50378584, AKOS016843116, CS-1253, FS-7029, FS74167, HY-17415, 13AALPHA-BERBINE-2,10-DIOL, 3,9-DIMETHOXY-, Q27088886, 6H-Dibenzo(a,g)quinolizine-2,10-diol, 5,8,13,13a-tetrahydro-3,9-dimethoxy-, (S)-(9CI), L-Stepholidine, 6H-Dibenzo[a,g]quinolizine-2,10-diol, 5,8,13,13a-tetrahydro-3,9-dimethoxy-, (13aS)-, 13aa-Berbine-2,10-diol, 3,9-dimethoxy- (8CI), 6H-Dibenzo[a,g]quinolizine-2,10-diol, 5,8,13,13a-tetrahydro-3,9-dimethoxy-, (S)-, (13aS)-5,8,13,13a-Tetrahydro-3,9-dimethoxy
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 62.2
Hydrogen Bond Donor Count 2.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC2CC3C(CCC4CCCCC43)CC2C1
Np Classifier Class Isoquinoline alkaloids, Protoberberine alkaloids
Deep Smiles COcccCCN[C@H]c6cc%10O))))CccC6)cOC))ccc6))O
Heavy Atom Count 24.0
Classyfire Class Protoberberine alkaloids and derivatives
Scaffold Graph Node Level C1CCC2CN3CCC4CCCCC4C3CC2C1
Isotope Atom Count 0.0
Molecular Complexity 447.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 1.0
Uniprot Id P21728, P14416, P21917, P21918, P19020, P08908, P28223, P18901, P13726, P35462, P43140
Iupac Name (13aS)-3,9-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,10-diol
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Alkaloids and derivatives
Target Id NPT242, NPT243, NPT245, NPT1811, NPT677, NPT244
Xlogp 2.6
Gsk 4 400 Rule True
Molecular Formula C19H21NO4
Scaffold Graph Node Bond Level c1ccc2c(c1)CC1c3ccccc3CCN1C2
Prediction Swissadme 1.0
Inchi Key JKPISQIIWUONPB-HNNXBMFYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.3684210526315789
Logs -1.781
Rotatable Bond Count 2.0
Logd 2.799
Synonyms (-)-stepholidine, (-)stepholidine, stepholidine, stepholidine [(-)2,10-dihydroxy-3,9-dimethoxytetrahydroprotoberberine]
Esol Class Soluble
Functional Groups CN(C)C, cO, cOC
Compound Name Stepholidine
Prediction Hob Swissadme 1.0
Exact Mass 327.147
Formal Charge 0.0
Monoisotopic Mass 327.147
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 327.4
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 -3.739456
Inchi InChI=1S/C19H21NO4/c1-23-18-8-12-5-6-20-10-14-11(3-4-16(21)19(14)24-2)7-15(20)13(12)9-17(18)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3/t15-/m0/s1
Smiles COC1=C(C=C2[C@@H]3CC4=C(CN3CCC2=C1)C(=C(C=C4)O)OC)O
Nring 4.0
Np Classifier Biosynthetic Pathway Alkaloids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Tyrosine alkaloids

  • 1. Outgoing r'ship FOUND_IN to/from Achyrocline Satureioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Agathosma Bisulca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Annona Cherimola (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279
  • 4. Outgoing r'ship FOUND_IN to/from Brickellia Dentata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Cocculus Laurifolius (Plant) Rel Props:Reference:ISBN:9788185042114
  • 6. Outgoing r'ship FOUND_IN to/from Fibraurea Recisa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Horsfieldia Iryaghedhi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Hymenoxys Ivesiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Karwinskia Subcordata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Liriodendron Tulipifera (Plant) Rel Props:Reference:ISBN:9788185042145
  • 11. Outgoing r'ship FOUND_IN to/from Maytenus Octogona (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Medicago Hispida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Menispermum Dauricum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Papaver Somniferum (Plant) Rel Props:Reference:ISBN:9788172363130; ISBN:9788185042084
  • 15. Outgoing r'ship FOUND_IN to/from Passiflora Coccinea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Polyalthia Longifolia (Plant) Rel Props:Source_db:npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Sinomenium Acutum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Stephania Delavayi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Stephania Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Ziziphus Jujuba (Plant) Rel Props:Source_db:cmaup_ingredients
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