Irinotecan
PubChem CID: 60838
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | irinotecan, 97682-44-5, (+)-Irinotecan, Camptosar, Irinophore C, Irinotecanum, Biotecan, Irinotecan lactone, Irinotecan mylan, Irinotecanum [INN-Latin], Campto, Irinotecan Free base, CPT-11, HSDB 7607, (S)-4,11-diethyl-4-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl [1,4'-bipiperidine]-1'-carboxylate, Irinotecan (INN), NSC-728073, CHEBI:80630, CHEMBL481, UNII-7673326042, DTXSID1041051, 97682-44-5 (Free base), NSC728073, NSC 728073, (4S)-4,11-DIETHYL-4-HYDROXY-3,14-DIOXO-3,4,12,14-TETRAHYDRO-1H-PYRANO[3',4':6,7]INDOLIZINO[1,2-B]QUINOLIN-9-YL 1,4'-BIPIPERIDINE-1'-CARBOXYLATE, IRINOTECAN [INN], Irinotecanum (INN-Latin), Irinotecan [INN:BAN], (1,4'-Bipiperidine)-1'-carboxylic acid, 4,11-diethyl-3,4,12-14-tetrahydro-4-hydroxy-3,14-dioxo-1H-pyrano(3',4':6,7)indolizino(1,2-b)quinolin-9-yl ester, (S)-, 1,4'-bipiperidine-1'-carboxylic acid (s)-4,11-diethyl-3,4,12,14- tetrahydro-4-hydroxy-3,14-dioxo-1h-pyrano(3',4':6,7)indolizino(1,2-b)quinolin-9-yl ester, 1,4'-Bipiperidine-1'-carboxylic acid (S)-4,11-diethyl-3,4,12,14- tetrahydro-4-hydroxy-3,14-dioxo-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl ester, CPT-11 hydrochloride, Camptothecin 11 hydrochloride, Irrinotecan, MFCD00866307, Biotecan (TN), (1,4'-Bipiperidine)-1'-carboxylic acid, (4S)-4,11-diethyl-3,4,12,14-tetrahydro-4-hydroxy-3,14-dioxo-1H-pyrano(3',4':6,7)indolizino(1,2-b)quinolin-9-yl ester, [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate, [1,4'-Bipiperidine]-1'-carboxylic acid, (4S)-4,11-diethyl-3,4,12,14-tetrahydro-4-hydroxy-3,14-dioxo-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl ester, Irinotecan?, (4S)-4,11-diethyl-4-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano(3',4':6,7)indolizino(1,2-b)quinolin-9-yl (1,4'-bipiperidine)-1'-carboxylate, (4S)-4,11-diethyl-4-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl [1,4'-bipiperidine]-1'-carboxylate, Irinotecan (Standard), IRINOTECAN [MI], IRINOTECAN [HSDB], IRINOTECAN [VANDF], SCHEMBL4034, IRINOTECAN [WHO-DD], IRINOTECAN, CPT-11, BSPBio_002346, GTPL6823, DTXCID9021051, L01XX19, 1u65, BCP02860, ARD162722, BDBM50128267, HY-16562R, s1198, UBI-10002, AKOS015894969, AB07527, AC-7469, BCP9000793, CS-1138, DB00762, FI33814, NCGC00178697-02, NCGC00178697-05, (4S)-4,11-Diethyl-4-hydroxy-3,14-dioxo-4,12-dihydro-1H-pyrano[3,4-f]quinolino[2,3-a]indolizin-9-yl 4-piperidylpiperidinecarboxylate, AS-14323, HY-16562, NCI60_005051, 1ST162722, NS00004943, D08086, EN300-708800, AB00698464-07, AB00698464-09, AB00698464-10, AB00698464-11, AB00698464_12, AB00698464_13, AB00698464_14, Q412197, BRD-K08547377-001-04-4, BRD-K08547377-003-02-4, BRD-K08547377-003-04-0, BRD-K08547377-003-05-7, BRD-K08547377-003-07-3, BRD-K08547377-394-03-5, (diethyl-hydroxy-dioxo-[?]yl) 4-(1-piperidyl)piperidine-1-carboxylate, (+)-7-ethyl-10-hydroxycamptothecine 10-(1,4'-bipiperidine)-1'-carboxylate, 2-methoxy-5-[2-(3-sulfophenyl)-5-(4-sulfophenyl)pyrylium-4-yl]benzenesulfonic acid, (+)-(4S)-4,11-diethyl-4-hydroxy-9-((4-piperidino-piperidino)carbonyloxy)-1H-pyrano(3',4':6,7)indolizino(1,2-b)quinol-3,14,(4H,12H)-dione, (1,4'-bipiperidine)-1'-carboxylic acid (S)-4,11-diethyl-3,4,12,14-tetrahydro-4-hydroxy-3,14-dioxo-1H-pyrano(3',4':6,7)indolizino(1,2-b)quinolin-9-yl ester, (19S)-10,19-Diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0[2,11].0[4,9].0[15,20]]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl 4-(piperidin-1-yl)piperidine-1-carboxylate, (19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl [1,4'-bipiperidine]-1'-carboxylate, (19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl 4-(piperidin-1-yl)piperidine-1-carboxylate, (4S)-4,11-DIETHYL-4-HYDROXY-3,14-DIOXO-3,4,12,14-TETRAHYDRO-1H-PYRANO[3'',4'':6,7]INDOLIZINO[1,2-B]QUINOLIN-9-YL 1,4''-BIPIPERIDINE-1''-CARBOXYLATE, (S)-4,11-Diethyl-3,4,12,14-tetrahydro-4-hydroxy-3,14-dioxo-1H-pyrano[3'',4'':6,7]indolizino[1,2-b]quinolin-9-yl ester, (S)-4,11-diethyl-4-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl[1,4'-bipiperidine]-1'-carboxylate, [1,4'']bipiperidinyl-1''-carboxylic acid (S)-4,11-diethyl-4-hydroxy-3,13-dioxo-3,4,12,13-tetrahydro-1H-2-oxa-6,12a-diaza-dibenzo[b,h]fluoren-9-yl ester, [1,4'']Bipiperidinyl-1''-carboxylic acid 4,11-diethyl-4-hydroxy-3,13-dioxo-3,4,12,13-tetrahydro-1H-2-oxa-6,12a-diaza-dibenzo[b,h]fluoren-9-yl ester |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | Q9Y6L6, P22309, O60656, P23141, O00748, P08684, P20813, P20815, P24462, P33527, Q9UNQ0, O75751, Q969P6 |
| Iupac Name | [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate |
| Prediction Hob | 0.0 |
| Class | Camptothecins |
| Target Id | NPT204, NPT109, NPT4037, NPT4036, NPT1546, NPT613, NPT1540 |
| Xlogp | 3.0 |
| Superclass | Alkaloids and derivatives |
| Molecular Formula | C33H38N4O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UWKQSNNFCGGAFS-XIFFEERXSA-N |
| Fcsp3 | 0.5151515151515151 |
| Logs | -5.028 |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Logd | 2.691 |
| Synonyms | (+)-Irinotecan, HSDB 7607, Irinophore C, Irinotecan lactone, Irinotecan mylan, Irinotecanum, Biotecan, Irinotecan hydrochloride trihydrate, CPT-11, sn38 CPD, 7-Ethyl-10-hydroxycamptothecin, Camptosar, Irrinotecan, Camptothecin-11, Irinotecan hydrochloride, NK012 Compound, sn-38, CPT 11, sn 38, 7 Ethyl 10 hydroxycamptothecin, CPT11, Camptothecin 11 |
| Compound Name | Irinotecan |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 586.279 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 586.279 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 586.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -6.298920637209302 |
| Inchi | InChI=1S/C33H38N4O6/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3/t33-/m0/s1 |
| Smiles | CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)O)C2=NC5=C1C=C(C=C5)OC(=O)N6CCC(CC6)N7CCCCC7 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Camptothecins |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Phytolacca Americana (Plant) Rel Props:Source_db:cmaup_ingredients