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Calcimycin

PubChem CID: 11957499

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Compound Synonyms Calcimycin, 52665-69-7, antibiotic A-23187, A23187, Calcium ionophore III, Calcimycin A23187, rel-Calcimycin, UNII-37H9VM9WZL, 37H9VM9WZL, A-23187, CALCIMYCIN [MI], EINECS 258-084-1, Calcium ionophore A23187, MLS001056783, 4-Benzoxazolecarboxylic acid, 5-(methylamino)-2-((3,9,11-trimethyl-8-(1-methyl-2-oxo-2-(1H-pyrrol-2-yl)ethyl)-1,7-dioxaspiro(5.5)undec-2-yl)methyl)-, (6S-(6alpha(2S*,3S*),8beta(R*),9beta,11alpha))-, SMR000326983, 5-(methylamino)-2-[[(2S,3R,5R,6S,8R,9R)-3,5,9-trimethyl-2-[(2S)-1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-1,3-benzoxazole-4-carboxylic acid, Calimycin, A 23187, 4-BENZOXAZOLECARBOXYLIC ACID, 5-(METHYLAMINO)-2-(((2R,3R,6S,8S,9R,11R)-3,9,11-TRIMETHYL-8-((1S)-1-METHYL-2-OXO-2-(1H-PYRROL-2-YL)ETHYL)-1,7-DIOXASPIRO(5.5)UNDEC-2-YL)METHYL)-, 4-Benzoxazolecarboxylic acid, 5-(methylamino)-2-[[3,9,11-trimethyl-8-[1-methyl-2-oxo-2-(1H-pyrrol-2-yl)ethyl]-1,7-dioxaspiro[5.5]undec-2-yl]methyl]-, [6S-[6alpha(2S*,3S*),8beta(R*),9beta,11alpha]]-, 5-(METHYLAMINO)-2-(((2R,3R,6S,8S,9R,11R)-3,9,11-TRIMETHYL-8-((1S)-1-METHYL-2-OXO-2-(1H-PYRROL-2-YL)ETHYL)-1,7-DIOXASPIRO(5.5)UNDEC-2-YL)METHYL)-4-BENZOXAZOLECARBOXYLIC ACID, 79646-37-0, SR-01000075434, Antibiotic A 23187, A-23187, Antibiotic A-23187, MFCD00151202, 4-Benzoxazolecarboxylic acid, 5-(methylamino)-2-[[(2R,3R,6S,8S,9R,11R)-3,9,11-trimethyl-8-[(1S)-1-methyl-2-oxo-2-(1H-pyrrol-2-yl)ethyl]-1,7-dioxaspiro[5.5]undec-2-yl]methyl]-, 5-(Methylamino)-2-(((2R,3R,6S,8S,9R,11R)-3,9,11-trimethyl-8-((2S)-1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl)-1,7-dioxaspiro(5.5)undecan-2-yl)methyl)-1,3-benzoxazole-4-carboxylate, 5-(Methylamino)-2-{[(2R,3R,6S,8S,9R,11R)-3,9,11-trimethyl-8-[(2S)-1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-2-yl]methyl}-1,3-benzoxazole-4-carboxylate, Lopac0_000317, Calimycin, Antibiotic A-23187, CHEMBL1256686, DTXSID1040405, SCHEMBL17390959, BDBM44170, CHEBI:107643, cid_11957499, HMS2231L17, HMS3260P16, HMS3267F15, 5-(methylamino)-2-(((2R,3R,6S,8S,9R,11R)-3,9,11-trimethyl-8-((S)-1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl)-1,7-dioxaspiro[5.5]undecan-2-yl)methyl)benzo[d]oxazole-4-carboxylic acid, 5-(methylamino)-2-(((2S,3R,5R,8S,9S)-3,5,9-trimethyl-2-(1-methyl-2-oxo-2-(1H-pyrrol-2-yl)ethyl)-1,7-dioxaspiro(5.5)undecan-8-yl)methyl)-1,3-benzoxazole-4-carboxylic acid, 5-(methylamino)-2-(((2S,3R,5R,8S,9S)-3,5,9-trimethyl-2-(1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl)-1,7-dioxaspiro(5.5)undecan-8-yl)methyl)-1,3-benzoxazole-4-carboxylic acid, 5-(methylamino)-2-[[(2S,3R,5R,8S,9S)-3,5,9-trimethyl-2-[1-methyl-2-oxo-2-(1H-pyrrol-2-yl)ethyl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-1,3-benzoxazole-4-carboxylic acid, 5-(methylamino)-2-[[(2S,3R,5R,8S,9S)-3,5,9-trimethyl-2-[1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-1,3-benzoxazole-4-carboxylic acid, HY-N6687, Tox21_500317, AKOS024456478, CCG-204412, LP00317, SDCCGSBI-0050305.P002, A23187, Calcium ionophore A23187, NCGC00025064-02, NCGC00025064-03, NCGC00025064-04, NCGC00025064-09, NCGC00025064-12, NCGC00025064-17, NCGC00261002-01, DA-62003, CS-0006888, EU-0100317, NS00011828, C 7522, G12411, SR-01000597415, Calcium Ionophore A23187, >=98% (TLC), powder, Q3650244, SR-01000075434-1, SR-01000075434-5, SR-01000597415-1, BRD-K41431477-001-05-6, Calcium ionophore III, Selectophore(TM), function tested, 2-[[(2S,3R,5R,6S,8R,9R)-2-[(1S)-2-keto-1-methyl-2-(1H-pyrrol-2-yl)ethyl]-3,5,9-trimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-5-(methylamino)-1,3-benzoxazole-4-carboxylic acid, 258-084-1, 4-Benzoxazolecarboxylicacid,5-(methylamino)-2-[[(2R,3R,6S,8S,9R,11R)-3,9,11-trimethyl-8-[(1S)-1-methyl-2-oxo-2-(1H-pyrrol-2-yl)ethyl]-1,7-dioxaspiro[5.5]undec-2-yl]methyl]-, 5-(methylamino)-2-[[(2S,3R,5R,6S,8R,9R)-3,5,9-trimethyl-2-[(2S)-1-oxidanylidene-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-1,3-benzoxazole-4-carboxylic acid, 5-(methylamino)-2-{[(2R,3R,6S,8S,9R,11R)-3,9,11-trimethyl-8-[(2S)-1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-2-yl]methyl}-1,3-benzoxazole-4-carboxylic acid
Topological Polar Surface Area 127.0
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 38.0
Isotope Atom Count 0.0
Molecular Complexity 873.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 7.0
Uniprot Id Q6W5P4, n.a., P02545, P46063, B2RXH2, P42858, P51151, Q16637, P02791, P42345, Q9NUW8, P10636, P25779, P0A6C1, P51450, P00352, Q01453, Q194T2, O97447, O15118, P30556, P28482, P54132, P15428, Q13315, P10253, P10520, O75496, P04062, Q96QE3, Q16236, O75164, P21728, P17861, Q92830, O89049, O15648, P83916, P35639, Q13951, P16473, P11473, Q99700, Q8IL88, P11021, P39748, O94782, Q9UNA4, Q12809, P49798, Q8VNN2, P84022, P07900, Q8IL32, O94925, P17405, P43220, Q77YF9, O42275, P81908, H9CNL0, O75874, Q13148, P37840, Q12791, O95398, Q03431, P15289, P05067, P53350, P63092
Iupac Name 5-(methylamino)-2-[[(2S,3R,5R,6S,8R,9R)-3,5,9-trimethyl-2-[(2S)-1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-1,3-benzoxazole-4-carboxylic acid
Prediction Hob 0.0
Target Id NPT1416, NPT483, NPT47, NPT48, NPT1197, NPT537, NPT93, NPT940, NPT50, NPT51, NPT94, NPT796, NPT538, NPT282, NPT58, NPT151, NPT524, NPT60, NPT10, NPT2892, NPT918
Xlogp 5.9
Molecular Formula C29H37N3O6
Prediction Swissadme 0.0
Inchi Key HIYAVKIYRIFSCZ-CYEMHPAKSA-N
Fcsp3 0.5517241379310345
Logs -3.878
Rotatable Bond Count 7.0
Logd 3.639
Compound Name Calcimycin
Prediction Hob Swissadme 0.0
Exact Mass 523.268
Formal Charge 0.0
Monoisotopic Mass 523.268
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 523.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 7.0
Total Bond Stereocenter Count 0.0
Esol -6.645637578947371
Inchi InChI=1S/C29H37N3O6/c1-15-10-11-29(17(3)13-16(2)27(38-29)18(4)26(33)20-7-6-12-31-20)37-22(15)14-23-32-25-21(36-23)9-8-19(30-5)24(25)28(34)35/h6-9,12,15-18,22,27,30-31H,10-11,13-14H2,1-5H3,(H,34,35)/t15-,16-,17-,18-,22-,27+,29+/m1/s1
Smiles C[C@@H]1CC[C@]2([C@@H](C[C@H]([C@H](O2)[C@H](C)C(=O)C3=CC=CN3)C)C)O[C@@H]1CC4=NC5=C(O4)C=CC(=C5C(=O)O)NC
Nring 5.0
Defined Bond Stereocenter Count 0.0

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