Minocycline
PubChem CID: 54675783
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| Compound Synonyms | minocycline, 10118-90-8, Minocyclin, Minociclina, Dynacin, Minocin, Minomycin, CL 59806, Minocyn, 7-Dimethylamino-6-demethyl-6-deoxytetracycline, CHEBI:50694, FYY3R43WGO, (4S,4AS,5AR,12AS)-4,7-BIS(DIMETHYLAMINO)-3,10,12,12A-TETRAHYDROXY-1,11-DIOXO-1,4,4A,5,5A,6,11,12A-OCTAHYDROTETRACENE-2-CARBOXAMIDE, Tri-minocycline, (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide, 4,7-Bis(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-2-naphthacenecarboxamide, Minocyclinum, DTXSID1045033, Minocyclinum [INN-Latin], NCGC00183044-01, Borymycin, Minociclina [INN-Spanish], MIY, minociclinum, Minocline, Minoz, 2-Naphthacenecarboxamide, 4,7-bis(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-, (4S,4aS,5aR,12aS)-, MINO, HSDB 3130, NSC-141993, Minocin (Hydrochloride), Vectrin (Hydrochloride), UNII-FYY3R43WGO, Minocycline (USAN/INN), BRN 3077644, Lactoferrin B & Minocycline, Lactoferrin H & Minocycline, Minocycline [USAN:INN:BAN], SR-05000001675, (minocycline), (4S,4AS,5AR,12AS)-4,7-BIS(DIMETHYLAMINO)-3,10,12,12A-TETRAHYDROXY-1,11-DIOXO-1,4,4A,5,5A,6,11,12A-OCTAHYDROTETRACENE-2- CARBOXAMIDE, (4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-3,10,12,12a-tetrahydroxy-1,11-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide, NSC141993, Spectrum_000967, MINOCYCLINE [MI], Prestwick0_000315, Prestwick1_000315, Prestwick2_000315, Spectrum2_001047, Spectrum3_000508, Spectrum4_000062, Spectrum5_001293, MINOCYCLINE [INN], MINOCYCLINE [HSDB], MINOCYCLINE [USAN], MINOCYCLINE [VANDF], SCHEMBL4042, CHEMBL1434, MINOCYCLINE [MART.], SCHEMBL24315, BSPBio_002035, KBioGR_000583, KBioSS_001447, MINOCYCLINE [WHO-DD], 2-Naphthacenecarboxamide, 4,7-bis(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxo-, (4S-(4alpha,4aalpha,5aalpha,12aalpha))-, CHEMBL69484, DivK1c_000450, SPBio_000974, SPBio_002529, DTXCID9025033, SCHEMBL16681149, BCBcMAP01_000027, GTPL10831, KBio1_000450, KBio2_001447, KBio2_004015, KBio2_006583, KBio3_001535, NINDS_000450, HMS2090D03, KUC106429N, (4S,4aS,5aR,12aS)4,7-Bis(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxonaphthacene-2-carboxamide, (4S,4aS,5aR,12aS)4,7-Bis(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,10,12,12a-tetrahydroxy-1,11-dioxonaphthacene-2-carboxamide, 2-NAPHTHACENECARBOXAMIDE, 4,7-BIS(DIMETHYLAMINO)-1,4,4A,5,5A,6,11,12A-OCTAHYDRO-3,10,12,12A-TETRAHYDROXY-1,11-DIOXO-, (4S-(4.ALPHA.,4A.ALPHA.,5A.ALPHA.,12A.ALPHA.))-, KSC-12-231B, Tox21_113643, BDBM50103599, HY-17412A, LMPK07000002, AKOS015969674, BCP9000928, CL59806, DB01017, IDI1_000450, SMP1_000191, NCGC00178854-01, NCGC00178854-02, NCGC00188954-01, AC-30184, CL-59806, DA-65471, SBI-0051449.P003, CAS-10118-90-8, CS-0009521, NS00007904, TIGECYCLINE IMPURITY C [EP IMPURITY], C07225, D05045, D78303, AB00053501-03, AB00053501_04, AB00053501_05, EN300-7481098, Q415336, SR-05000001675-3, (4S,4AS,5AR,12AS)-4,7-BIS(DIMETHYLAMINO)-3,10,12,12A-TETRAHYDROXY-1,11-DIOXO-1,4,4A,5,5A,6,11,12A-OCTAHYDROTETRACENE-2- |
|---|---|
| Topological Polar Surface Area | 165.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 971.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide |
| Prediction Hob | 1.0 |
| Target Id | NPT2755 |
| Xlogp | -0.6 |
| Molecular Formula | C23H27N3O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FFTVPQUHLQBXQZ-KVUCHLLUSA-N |
| Fcsp3 | 0.4347826086956521 |
| Logs | -2.07 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.002 |
| Compound Name | Minocycline |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 457.185 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 457.185 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 457.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.764140054545456 |
| Inchi | InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27-28,31,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1 |
| Smiles | CN(C)[C@H]1[C@@H]2C[C@@H]3CC4=C(C=CC(=C4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)N(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bletilla Striata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Euphorbia Hirta (Plant) Rel Props:Source_db:cmaup_ingredients