General Information of the Compound
| Compound ID |
CP0047240
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| Compound Name |
(6aR,9R)-N-[(1S,2S,4R,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
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| Synonyms |
12'-Hydroxy-2'-(1-methylethyl)-5'-alpha-(2-methylpropyl)ergotaman-3',6',18-trione
12'-Hydroxy-5'alpha-isobutyl-2'-isopropylergotaman-3',6',18-trione
12'-hydroxy-2'-(1-methylethyl)-5'alpha-(2-methylpropyl)ergotaman-3',6',18-trione
12'-hydroxy-5'alpha-(2-methylpropyl)-3',6',18-trioxo-2'-(propan-2-yl)ergotaman
511-09-1
6WFB60157B
BRN 0078810
CHEBI:10276
CHEMBL1403281
EINECS 208-121-2
Ergocryptine
Ergocryptine-alpha
NSC 169479
UNII-6WFB60157B
YDOTUXAWKBPQJW-NSLWYYNWSA-N
alpha-Ergocryptine
alpha-Ergokryptine
alpha-ergocryptine
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| Structure |
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| Formula |
C32H41N5O5
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| Molecular Weight |
575.71
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| Canonical SMILES |
CC(C)C[C@@H]1N2C(=O)[C@](NC(=O)[C@H]3CN(C)[C@@H]4Cc5c[nH]c6cccc(C4=C3)c56)(O[C@@]2(O)[C@@H]2CCCN2C1=O)C(C)C
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| InChI |
InChI=1S/C32H41N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38)/t20-,24-,25+,26+,31-,32+/m1/s1
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| InChIKey |
YDOTUXAWKBPQJW-NSLWYYNWSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01546, ATP-dependent translocase ABCB1
Protein ID: PT06079, ATP-dependent translocase ABCB1
Protein ID: PT01685, ATP-dependent translocase ABCB1
Protein ID: PT00905, Cytochrome P450 2C9
Protein ID: PT00986, Cytochrome P450 3A4
Protein ID: PT06109, Geminin
Clinical Information about the Compound