mifepristone (CHEBI:50692)

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CHEBI:50692 - mifepristone

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ChEBI Name	mifepristone

ChEBI ID	CHEBI:50692

Stars	This entity has been manually annotated by the ChEBI Team.

Secondary ChEBI IDs	CHEBI:40057, CHEBI:6934

Supplier Information	ZINC000008214733

Download	Molfile XML SDF

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67 71 0 0 0 0 999 V2000

5.5920 -3.1150 -1.0250 O 0 0 0 0 0 0 0 0 0 0 0 0

4.6410 -2.4060 -0.7660 C 0 0 0 0 0 0 0 0 0 0 0 0

3.8390 -1.8040 -1.8880 C 0 0 0 0 0 0 0 0 0 0 0 0

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0.1670 4.8210 -1.4840 C 0 0 0 0 0 0 0 0 0 0 0 0

0.8130 5.6410 -2.5230 C 0 0 0 0 0 0 0 0 0 0 0 0

-2.4150 3.4410 0.2720 O 0 0 0 0 0 0 0 0 0 0 0 0

-0.5340 3.8060 1.7880 C 0 0 0 0 0 0 0 0 0 0 0 0

0.2410 2.6120 2.4070 C 0 0 0 0 0 0 0 0 0 0 0 0

0.7080 1.8260 1.1740 C 0 0 1 0 0 0 0 0 0 0 0 0

1.0270 0.3600 1.4360 C 0 0 2 0 0 0 0 0 0 0 0 0

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2 3 1 0 0 0 0

2 4 1 0 0 0 0

3 8 1 0 0 0 0

3 33 1 0 0 0 0

3 34 1 0 0 0 0

4 5 2 0 0 0 0

4 35 1 0 0 0 0

5 6 1 0 0 0 0

5 7 1 0 0 0 0

6 32 1 0 0 0 0

6 38 1 0 0 0 0

6 39 1 0 0 0 0

7 8 1 0 0 0 0

7 9 2 0 0 0 0

8 36 1 0 0 0 0

8 37 1 0 0 0 0

9 10 1 0 0 0 0

9 31 1 0 0 0 0

10 11 1 0 0 0 0

10 20 1 0 0 0 0

10 46 1 0 0 0 0

11 12 4 0 0 0 0

11 19 4 0 0 0 0

12 13 4 0 0 0 0

12 54 1 0 0 0 0

13 14 4 0 0 0 0

13 55 1 0 0 0 0

14 15 1 0 0 0 0

14 18 4 0 0 0 0

15 16 1 0 0 0 0

15 17 1 0 0 0 0

16 61 1 0 0 0 0

16 62 1 0 0 0 0

16 63 1 0 0 0 0

17 58 1 0 0 0 0

17 59 1 0 0 0 0

17 60 1 0 0 0 0

18 19 4 0 0 0 0

18 56 1 0 0 0 0

19 57 1 0 0 0 0

20 21 1 0 0 0 0

20 44 1 0 0 0 0

20 45 1 0 0 0 0

21 22 1 0 0 0 0

21 23 1 0 0 0 0

21 30 1 0 0 0 0

22 51 1 0 0 0 0

22 52 1 0 0 0 0

22 53 1 0 0 0 0

23 24 1 0 0 0 0

23 27 1 0 0 0 0

23 28 1 0 0 0 0

24 25 3 0 0 0 0

25 26 1 0 0 0 0

26 64 1 0 0 0 0

26 65 1 0 0 0 0

26 66 1 0 0 0 0

27 67 1 0 0 0 0

28 29 1 0 0 0 0

28 49 1 0 0 0 0

28 50 1 0 0 0 0

29 30 1 0 0 0 0

29 47 1 0 0 0 0

29 48 1 0 0 0 0

30 31 1 0 0 0 0

30 43 1 0 0 0 0

31 32 1 0 0 0 0

31 42 1 0 0 0 0

32 40 1 0 0 0 0

32 41 1 0 0 0 0

M END): 32 ms

reading 67 atoms

ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false

1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them.

Default Van der Waals type for model set to Babel

67 atoms created

ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation

Script completed

Jmol script terminated

Molfile expand

Formula

C29H35NO2

Net Charge

Average Mass

429.59374

Monoisotopic Mass

429.26678

InChI

InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1

InChIKey

VKHAHZOOUSRJNA-GCNJZUOMSA-N

SMILES

[H][C@@]12CCC3=CC(=O)CCC3=C1[C@H](C[C@@]1(C)[C@@]2([H])CC[C@@]1(O)C#CC)c1ccc(cc1)N(C)C

Roles Classification
Chemical Role(s):	Bronsted base A molecular entity capable of accepting a hydron from a donor (Bronsted acid). (via organic amino compound )

Biological Role(s):	hormone antagonist A chemical substance which inhibits the function of the endocrine glands, the biosynthesis of their secreted hormones, or the action of hormones upon their specific sites.

Application(s):	hormone antagonist A chemical substance which inhibits the function of the endocrine glands, the biosynthesis of their secreted hormones, or the action of hormones upon their specific sites. contraceptive drug A chemical substance that prevents or reduces the probability of conception. synthetic oral contraceptive An oral contraceptive which owes its effectiveness to synthetic preparation. abortifacient A chemical substance that interrupts pregnancy after implantation.

View more via ChEBI Ontology

ChEBI Ontology
Outgoing	mifepristone (CHEBI:50692) has parent hydride estrane (CHEBI:23966) mifepristone (CHEBI:50692) has role abortifacient (CHEBI:50691) mifepristone (CHEBI:50692) has role contraceptive drug (CHEBI:49323) mifepristone (CHEBI:50692) has role hormone antagonist (CHEBI:49020) mifepristone (CHEBI:50692) has role synthetic oral contraceptive (CHEBI:49326) mifepristone (CHEBI:50692) is a 3-oxo-Δ⁴ steroid (CHEBI:47909) mifepristone (CHEBI:50692) is a acetylenic compound (CHEBI:73474) mifepristone (CHEBI:50692) is a tertiary amino compound (CHEBI:50996)

IUPAC Name

11β-[4-(dimethylamino)phenyl]-17β-hydroxy-17α-(prop-1-yn-1-yl)estra-4,9-dien-3-one

INNs	Sources
mifepristona	ChemIDplus
mifepristone	ChemIDplus
mifepristonum	ChemIDplus

Synonyms	Sources
11-(4-DIMETHYLAMINO-PHENYL)-17-HYDROXY-13-METHYL-17-PROP-1-YNYL-1,2,6,7,8,11,12,13,14,15,16,17-DODEC AHYDRO-CYCLOPENTA[A]PHENANTHREN-3-ONE	PDBeChem
Mifepristone	KEGG COMPOUND
RU-486	KEGG COMPOUND
RU486	DrugBank

Brand Names	Sources
Corlux	DrugBank
Mifegyne	DrugBank
Mifeprex	DrugBank

Manual Xrefs	Databases
1805	DrugCentral
486	PDBeChem
C07652	KEGG COMPOUND
D00585	KEGG DRUG
DB00834	DrugBank
EP57115	Patent
LSM-2822	LINCS
US4386085	Patent
View more database links

Registry Number	Type	Source
84371-65-3	CAS Registry Number	ChemIDplus

Last Modified

04 May 2017

CHEBI:50692 - mifepristone

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