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Ellipticine

PubChem CID: 3213

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Compound Synonyms ellipticine, 519-23-3, 5,11-Dimethyl-6H-pyrido[4,3-b]carbazole, Elliptisine, NSC 71795, 5,11-Dimethyl-6H-pyrido(4,3-b)carbazole, TCMDC-125546, NSC-71795, ICIG 770, elliptecine, CCRIS 2003, BRN 0221300, EINECS 208-264-0, CHEBI:4776, UNII-117VLW7484, NSC71795, ELLIPTICINE [MI], 6H-Pyrido(4,3-b)carbazole, 5,11-dimethyl-, 6H-Pyrido[4,3-b]carbazole, 5,11-dimethyl-, CHEMBL123, 117VLW7484, MLS000028487, MLS000736786, DTXSID30199855, 5-23-09-00417 (Beilstein Handbook Reference), CCG-36483, SMR000058370, 5,11-Dimethylpyrido[4,3-b]carbazole, CP 5, SR-01000003083, Ellipticin, Ellipticine?, 5,11-Dimethyl-6H-pyrido[4,3-b]carbazole, CP 5, NSC 71795, ellipticine, HCl, 5,3-b]carbazole, Prestwick_194, MFCD00010524, Ellipticine, synthetic, Opera_ID_1748, Prestwick0_000614, Prestwick1_000614, Prestwick2_000614, Prestwick3_000614, Lopac-E-3380, Probes1_000152, Probes2_000130, cid_3213, Neuro_000031, Lopac0_000531, REGID_for_CID_3213, BSPBio_000548, MLS001076505, SCHEMBL138079, SPBio_002767, BPBio1_000604, DTXCID90122346, HMS1569L10, HMS2096L10, HMS2230H10, HMS3261L03, HMS3371L09, BCP13208, EX-A2053, Tox21_500531, BDBM50004233, AKOS024457578, CS-5294, LP00531, SDCCGSBI-0050514.P002, CCG36483, NSC71795, NCGC00015411-01, NCGC00015411-02, NCGC00015411-03, NCGC00015411-04, NCGC00015411-05, NCGC00015411-06, NCGC00015411-07, NCGC00015411-08, NCGC00015411-09, NCGC00015411-10, NCGC00015411-12, NCGC00015411-14, NCGC00015411-19, NCGC00022199-03, NCGC00022199-04, NCGC00022199-05, NCGC00261216-01, AC-35834, AS-77042, CAS-519-23-3, HY-15753, NCI60_040685, 5,11-dimethyl-2H-pyrido[4,3-b]carbazole, DB-052047, WLN: T D6 B656 FN LMJ C1 J1, EU-0100531, NS00032376, C09154, E 3380, K00071, SR-01000003083-2, SR-01000003083-6, BRD-K85985071-001-03-3, BRD-K85985071-001-16-5, BRD-K85985071-001-22-3, Q10359556
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 28.7
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC2CC3C(CC2C1)CC1CCCCC13
Np Classifier Class Carboline alkaloids
Deep Smiles Ccccnccc6ccc%10cccccc6[nH]9)))))))))C
Heavy Atom Count 19.0
Classyfire Class Indoles and derivatives
Scaffold Graph Node Level C1CCC2C(C1)NC1CC3CCNCC3CC12
Classyfire Subclass Carbazoles
Isotope Atom Count 0.0
Molecular Complexity 342.0
Database Name cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id n.a., P10721, P11388, P06239, Q72547, P04150, P10253, Q03164, P02545, P19838, Q99714, P46063, B2RXH2, O43603, P42226, P27695, P55210, P51151, Q16637, P02791, Q9NUW8, P16473, P10636, P25779, P33261, P0A6C1, P51450, P00352, Q16665, Q01453, Q9F4F7, P42345, Q194T2, P18054, P15917, O15118, P28482, P54132, P15428, P40225, P26599, P08482, P04637, P29466, P68871, Q6W5P4, P10520, P10635, P08684, P06746, P11712, O75496, Q96QE3, Q16236, O95180, Q99549, O89049, P13267, Q96KQ7, O15648, P83916, Q9UIF8, O15296, P21728, P39748, P05177, Q99700, O95149, P49798, Q9UNA4, Q9Y253, Q63470, Q12809, Q9UBT6, P84022, O94782, P11021, Q8IUX4, Q9HC16, P80244, P17405, O42275, P81908, O75874, P15289, Q9NR56, P54646, Q8IU85, Q96NX5, Q9UQM7, Q13554, Q13557, Q13555, Q16566, Q96RR4, P24941, Q00534, Q00532, O96017, P49759, P49760, P49761, Q9HCP0, P78368, Q9Y6M4, O43293, Q09013, P49841, P23458, P36507, P52564, Q99683, Q15759, P27361, Q16659, Q9P289, P51955, Q9HC98, O95747, O96013, Q9P286, Q9NQU5, Q00536, O15530, P11309, Q9P1W9, Q86V86, P53350, O00444, P17612, Q9BVS4, P51812, Q9H2G2, O94804, O75716, Q9UEE5, Q15208, Q13043, Q9UKE5, Q96KB5, Q99986, Q86Y07, Q8IV63, O61059, P11166, O97467, P04798, P0DTD1
Iupac Name 5,11-dimethyl-6H-pyrido[4,3-b]carbazole
Prediction Hob 1.0
Class Indoles and derivatives
Veber Rule True
Classyfire Superclass Organoheterocyclic compounds
Target Id NPT1479, NPT1044, NPT13, NPT249, NPT60, NPT483, NPT163, NPT149, NPT47, NPT48, NPT1620, NPT1038, NPT49, NPT1226, NPT537, NPT93, NPT50, NPT210, NPT51, NPT213, NPT94, NPT211, NPT796, NPT940, NPT1119, NPT538, NPT282, NPT58, NPT151, NPT96, NPT5232, NPT539, NPT277, NPT2930, NPT1416, NPT110, NPT109, NPT59, NPT212, NPT10, NPT208, NPT1603
Xlogp 4.8
Superclass Organoheterocyclic compounds
Subclass Carbazoles
Gsk 4 400 Rule False
Molecular Formula C17H14N2
Scaffold Graph Node Bond Level c1ccc2c(c1)[nH]c1cc3ccncc3cc12
Prediction Swissadme 0.0
Inchi Key CTSPAMFJBXKSOY-UHFFFAOYSA-N
Silicos It Class Poorly soluble
Fcsp3 0.1176470588235294
Logs -4.172
Rotatable Bond Count 0.0
Logd 3.946
Synonyms Elliptisine, NSC 71795, NSC-71795, Ellipticine tartrate, 5,11-Dimethyl-6H-pyrido(4,3-b)carbazole, Ellipticine hydrochloride, ellipticine
Esol Class Moderately soluble
Functional Groups c[nH]c, cnc
Compound Name Ellipticine
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 246.116
Formal Charge 0.0
Monoisotopic Mass 246.116
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 246.31
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic heteropolycyclic compounds
Lipinski Rule Of 5 True
Esol -5.053245863157895
Inchi InChI=1S/C17H14N2/c1-10-14-9-18-8-7-12(14)11(2)17-16(10)13-5-3-4-6-15(13)19-17/h3-9,19H,1-2H3
Smiles CC1=C2C=CN=CC2=C(C3=C1NC4=CC=CC=C43)C
Nring 4.0
Np Classifier Biosynthetic Pathway Alkaloids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Carbazoles
Np Classifier Superclass Tryptophan alkaloids