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Narciclasine

PubChem CID: 72376

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Compound Synonyms Narciclasine, 29477-83-6, Lycoricidinol, Lycoricidin-A, Narciclasina, NSC 266535, BRN 1087400, Lycorcidinol, Nacriclasine, NSC266535, 3,4,4a,5-Tetrahydro-2,3,4,7-tetrahydroxy-(1,3)dioxolo(4,5-j)phenanthridin-6(2H)-one, (2S,3R,4S,4aR)-2,3,4,7-Tetrahydroxy-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one, CHEMBL98745, (2s,3r,4s,4ar)-2,3,4,7-tetrahydroxy-3,4,4a,5-tetrahydro[1,3]dioxolo[4,5-j]phenanthridin-6(2h)-one, CHEBI:70169, DTXSID70183677, MFCD01729949, [1,3]Dioxolo[4,5-j]phenanthridin-6(2H)-one, 3,4,4a,5-tetrahydro-2,3,4,7-tetrahydroxy-, (2S,3R,4S,4aR)-, (1,3)Dioxolo(4,5-j)phenanthridin-6(2H)-one, 3,4,4a,5-tetrahydro-2,3,4,7-tetrahydroxy-, (2S-(2-alpha,3-beta,4-beta,4a-beta))-, (2S,3R,4S,4aR)-2,3,4,7-tetrahydroxy-3,4,4a,5-tetrahydro-[1,3]dioxolo[4,5-j]phenanthridin-6(2H)-one, MLS002703039, (2S,3R,4S,4aR)-2,3,4,7-tetrahydroxy-3,4,4a,5-tetrahydro-2H-(1,3)dioxolo(4,5-j)phenanthridin-6-one, [1,3]Dioxolo[4,5-j]phenanthridin-6(2H)-one, 3,4,4a,5-tetrahydro-2,3,4,7-tetrahydroxy-, (2S,3R,4S,4aR)-, [1,3]Dioxolo[4,5-j]phenanthridin-6(2H)-one, 3,4,4a,5-tetrahydro-2,3,4,7-tetrahydroxy-, [2S-(2a,3ss,4ss,4ass)]-, (+)-Lycoricidinol, (+)-Narciclasine, Lycoricidinol, [1,3]Dioxolo[4,5-j]phenanthridin-6(2H)-one, 3,4,4a,5-tetrahydro-2,3,4,7-tetrahydroxy-, [2S-(2.alpha.,3.beta.,4.beta.,4a.beta.)]-, Narciclasine (Standard), SCHEMBL625165, cid_619061, DTXCID10106168, Narciclasine, >=98% (HPLC), 2,3,4,4a-Tetrahydro[1,3]dioxolo[4,5-j]phenanthridine-2,3,4,6,7-pentol-, (2S-(2.alpha.,3.beta.,4.beta.,4a.beta.))-, BDBM50293603, HY-16563R, AKOS024457767, CS-1051, FT74001, NSC-266535, (2S,3R,4S,4aR)-3,4,4a,5-Tetrahydro-2,3,4,7-tetrahydroxy-(1,3)dioxolo(4,5-j)phenanthridin-6(2H)-one, (2S-(2-alpha,3-beta,4-beta,4a-beta))-3,4,4a,5-tetrahydro-2,3,4,7-tetrahydroxy-(1,3)Dioxolo(4,5-j)phenanthridin-6(2H)-one, BP-25400, DA-56009, HY-16563, MS-24449, NCI60_002146, NS00094773, C08533, BRD-K06792661-001-01-9, Q18379239, (1,3)Dioxolo(4,5-j)phenanthridin-6(2H)-one, 3,4,4a,5-tetrahydro-2,3,4,7-tetrahydroxy-, (2S-(2alpha,3beta,4beta,4abeta))-, [1,3]Dioxolo[4,5-j]phenanthridin-6(2H)-one, 3,4,4a,5-tetrahydro-2,3,4,7-tetrahydroxy-, (2S,3R,4S,4aR), [1,5-j]phenanthridin-6(2H)-one, 3,4,4a,5-tetrahydro-2,3,4,7-tetrahydroxy-, [2S-(2.alpha.,3.beta.,4.beta.,4a.beta.)]-, 2,3,4,4a-Tetrahydro(1,3)dioxolo(4,5-j)phenanthridine-2,3,4,6,7-pentol-, (2S-(2alpha,3beta,4beta,4abeta))-, 3KF
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 128.0
Hydrogen Bond Donor Count 5.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CC2CCCCC2C2CC3CCCC3CC12
Np Classifier Class Amarylidaceae alkaloids
Deep Smiles O[C@H]C=C[C@H][C@@H][C@@H]6O))O))NC=O)cc6ccOCOc5c9O
Heavy Atom Count 22.0
Classyfire Class Quinolines and derivatives
Scaffold Graph Node Level OC1NC2CCCCC2C2CC3OCOC3CC12
Classyfire Subclass Benzoquinolines
Isotope Atom Count 0.0
Molecular Complexity 523.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 4.0
Uniprot Id n.a., P08684
Iupac Name (2S,3R,4S,4aR)-2,3,4,7-tetrahydroxy-3,4,4a,5-tetrahydro-2H-[1,3]dioxolo[4,5-j]phenanthridin-6-one
Prediction Hob 0.0
Veber Rule True
Classyfire Superclass Organoheterocyclic compounds
Target Id NPT109
Xlogp -1.2
Gsk 4 400 Rule True
Molecular Formula C14H13NO7
Scaffold Graph Node Bond Level O=C1NC2CCCC=C2c2cc3c(cc21)OCO3
Prediction Swissadme 0.0
Inchi Key LZAZURSABQIKGB-AEKGRLRDSA-N
Silicos It Class Soluble
Fcsp3 0.3571428571428571
Logs -3.445
Rotatable Bond Count 0.0
Logd -0.18
Synonyms narciclasine
Esol Class Very soluble
Functional Groups CO, c1cOCO1, cC(=O)NC, cC(C)=CC, cO
Compound Name Narciclasine
Prediction Hob Swissadme 0.0
Exact Mass 307.069
Formal Charge 0.0
Monoisotopic Mass 307.069
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 307.25
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -1.4239177818181816
Inchi InChI=1S/C14H13NO7/c16-6-1-5-4-2-7-13(22-3-21-7)11(18)8(4)14(20)15-9(5)12(19)10(6)17/h1-2,6,9-10,12,16-19H,3H2,(H,15,20)/t6-,9+,10+,12-/m0/s1
Smiles C1OC2=C(O1)C(=C3C(=C2)C4=C[C@@H]([C@H]([C@H]([C@@H]4NC3=O)O)O)O)O
Nring 4.0
Np Classifier Biosynthetic Pathway Alkaloids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Tyrosine alkaloids

  • 1. Outgoing r'ship FOUND_IN to/from Amaryllidaceae (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Amaryllis Belladonna (Plant) Rel Props:Reference:ISBN:9788172362089
  • 3. Outgoing r'ship FOUND_IN to/from Crinum Asiaticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Hymenocallis Littoralis (Plant) Rel Props:Reference:ISBN:9788172362300
  • 5. Outgoing r'ship FOUND_IN to/from Narcissus Pseudonarcissus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Narcissus Tazetta (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/21511360
  • 7. Outgoing r'ship FOUND_IN to/from Prunus Cerasoides (Plant) Rel Props:Source_db:npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Scadoxus Multiflorus (Plant) Rel Props:Reference:ISBN:9788185042138
  • 9. Outgoing r'ship FOUND_IN to/from Scilla Scilloides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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