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Tacrolimus

PubChem CID: 445643

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Compound Synonyms tacrolimus, Fujimycin, 104987-11-3, Prograf, Tsukubaenolide, Tacrolimus anhydrous, Protopic, Anhydrous Tacrolimus, Advagraf, Modigraf, FK506, Prograft, Fk-506, Protopy, tacrolimus (fk506), LCP-Tacro, FK 506, Avagraf, Envarsus, FR-900506, Tacrolimus, anhydrous, Astagraf XL, Envarsus XR, PROGRAPH, TACRO, Tacrolimus (anhydrous), Hecoria, (-)-FK 506, 8-DEETHYL-8-[BUT-3-ENYL]-ASCOMYCIN, Tacrolimus (INN), UNII-Y5L2157C4J, CCRIS 7124, DTXSID5046354, CHEBI:61049, HSDB 8195, FR 900506, Y5L2157C4J, Prograf (TN), Tacrolimus [USAN], FR900506, L 679934, CHEMBL269732, DTXCID3026354, K506, NCGC00163470-03, TACROLIMUS [INN], FK-506 (Tacrolimus), TACROLIMUS (MART.), TACROLIMUS [MART.], NSC-758659, UNII-WM0HAQ4WNM, Graceptor, TACROLIMUS (USP-RS), MFCD00869853, CHEBI:61057, (1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone, Advagraf, Fujimycin, FK-506, FR 900506, TACROLIMUS (USP MONOGRAPH), MFCD11045918, 8-DEETHYL-8-(BUT-3-ENYL)-ASCOMYCIN, NSC 758659, SR-05000001879, Tacrolimus [USAN:INN], TACROLIMUS MONOHYDRATE (EP MONOGRAPH), tacrolimusum, Talymus, NSC717865, ENVARSUS-XR, Tacrolimus (Standard), TACROLIMUS [MI], SCHEMBL3088, TACROLIMUS [WHO-DD], BSPBio_001279, CHEMBL66247, L-679934, GTPL6784, Tacrolimus - Bio-X trade mark, Tacrolimus in whole human blood, CHEBI:93221, HMS503O21, C44H69NO12.H2O, D11AH01, L04AD02, HMS1792O21, HMS1990O21, HMS2093M19, HMS3403O21, Pharmakon1600-01503968, EX-A1677, Tox21_112056, BDBM50030448, BDBM50079777, HB0289, HY-13756R, LMPK04000003, NSC758659, s5003, AKOS005145901, AC-1182, CCG-270494, CS-1507, DB00864, IDI1_001040, NCGC00163470-01, NCGC00163470-02, NCGC00163470-04, NCGC00163470-05, NCGC00163470-06, NCGC00163470-07, NCGC00163470-27, (3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-Hexadecahydro-5,19-dihydroxy-3-[(1E)-2-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methylethenyl]-14,16-dimethoxy-4,10,12,18-tetramethyl-8-(2-propen-1-yl)-15,19-epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclotricosine-1,7,20,21(4H,23H)tetrone, 1ST10251, BT164430, HY-13756, SBI-0052894.P002, CAS-104987-11-3, M2258, NS00008708, A11860, C01375, D08556, EN300-221601, AB01209746-01, AB01209746_03, Q411648, SR-05000001879-1, SR-05000001879-2, SR-05000001879-5, BRD-K35452788-001-02-1, BRD-K69608737-001-03-7, BRD-K69608737-001-08-6, BRD-K69608737-001-10-2, Z2242006187, [(E)-2-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methylethenyl]-14,16-, 15,19-epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclotricosine-1,7,20,21(23H)-tetrone,, (1R,9S,12S,13R,14S,17R,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-{1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-23,25-dimethoxy-13,19,21,27-tetramethyl-17-(prop-2-en-1-yl)-11,28-dioxa-4-azatricyclo[22.3.1.0,4,9]octacos-18-ene-2,3,10,16-tetrone, (3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-5,19-dihydroxy-3-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl}-14,16-dimethoxy-4,10,12,18-tetramethyl-8-(prop-2-en-1-yl)-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-3H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosine-1,7,20,21(4H,23H)-tetrone, (3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-5,19-dihydroxy-3-{(E)-2-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methylethenyl}-14,16-dimethoxy-4,10,12,18-tetramethyl-8-prop-2-en-1-yl-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-3H-15,19-epoxypyrido[2,1-c][1,4]oxazacyclotricosine-1,7,20,21(4H,23H)-tetrone, (3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26AS)-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26A-HEXADECAHYDRO-5,19-DIHYDROXY-3-[(1E)-2-[(1R,3R,4R)-4-HYDROXY-3-METHOXYCYCLOHEXYL]-1-METHYLETHENYL]-14,16-DIMETHOXY-4,10,12,18-TETRAMETHYL-8-(2-PROPEN-1-YL)-15,19, (3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-Hexadecahydro-5,19-dihydroxy-3-[(1E)-2-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methylethenyl]-14,16-dimethoxy-4,10,12,18-tetramethyl-8-(2-propen-1-yl)-15,19-e, (E)-(1R,9S,12S,13R,14R,21S,23S,24R,25S,27R)-17-Allyl-1,14-dihydroxy-12-[(E)-2-((3R,4R)-4-hydroxy-3-methoxy-cyclohexyl)-1-methyl-vinyl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-aza-tricyclo[22.3.1.0*4,9*]octacos-18-ene-2,3,10,16-tetraone, 15,19-Epoxy-3H-pyrido(2,1-c)(1,4)oxaazacyclotricosine-1,7,20,21(4H,23H)-tetrone, 5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-5,19-dihydroxy-3-(2-(4-hydroxy-3-methoxycyclohexyl)-14,16-dimethoxy-4,10,12,18-tetramethyl-8-(2-propenyl)-, (3S-(3R*(E(1S*,3S*,4S*)),4S*,5R*,8S*,9E,12R*,14R*,15S*,16R*,18S*,19S*,26aR*))-, 15,19-Epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclotricosine-1,7,20,21(4H,23H)-tetrone, 5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-5,19-dihydroxy-3-[(1E)-2-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methylethenyl]-14,16-dimethoxy-4,10,12,18-tetramethyl-8-(2-propen-1-yl)-, (3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-, 15,19-Epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclotricosine-1,7,20,21(4H,23H)-tetrone, 5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-5,19-dihydroxy-3-[(E)-2-[(1R,3R,4R)-4-hydroxy-3-methoxycycl ohexyl]-1-methylethenyl]-14,16-dimethoxy-4,10,12,18-tetramethyl-8-(2-propen-1-yl)-, (3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-, 4,5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-heptadecahydro-5,19-dihydroxy-3-, dimethoxy-4,10,12,18-tetramethyl-8-(2-propenyl)-,(3S,4R,5S,8R,12S,14S,15R,16S,18R,19R,26aS)-
Topological Polar Surface Area 178.0
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 57.0
Isotope Atom Count 0.0
Molecular Complexity 1480.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 14.0
Uniprot Id P62942, Q08209, P42345, P08684, n.a., Q15393, P02791, P51450, Q9UBT6, O94782, P16662, P25094, Q9Y6L6, O75496, Q13451, Q9NUW8, P68106, P22310, P24462, P20815, O75469, O95342, Q92887, O15438, O15439, P10635, P11712, P0DTD1, P10275
Iupac Name (1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone
Prediction Hob 0.0
Target Id NPT4166, NPT284, NPT940, NPT4169, NPT109, NPT73, NPT4170, NPT4023, NPT543, NPT713, NPT612
Xlogp 2.7
Molecular Formula C44H69NO12
Prediction Swissadme 0.0
Inchi Key QJJXYPPXXYFBGM-LFZNUXCKSA-N
Fcsp3 0.7727272727272727
Logs -5.094
Rotatable Bond Count 7.0
Logd 4.462
Compound Name Tacrolimus
Prediction Hob Swissadme 0.0
Exact Mass 803.482
Formal Charge 0.0
Monoisotopic Mass 803.482
Hydrogen Bond Acceptor Count 12.0
Molecular Weight 804.0
Covalent Unit Count 1.0
Total Atom Stereocenter Count 14.0
Total Bond Stereocenter Count 2.0
Esol -7.311392200000002
Inchi InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1
Smiles C[C@@H]1C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC(=O)[C@@H](/C=C(/C1)\C)CC=C)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC)O)/C)O)C)OC)OC
Nring 4.0
Defined Bond Stereocenter Count 2.0

  • 1. Outgoing r'ship FOUND_IN to/from Kopsia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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