CYCLOSPORIN B

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C61H109N11O12
Molecular Weight	1188.5847
Optical Activity	UNSPECIFIED
Defined Stereocenters	12 / 12
E/Z Centers	1
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

[H][C@@]1([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@H](C)NC1=O)C(C)C

InChI

InChIKey=UCOQITKXMNKTKF-MXGZYYNMSA-N

InChI=1S/C61H109N11O12/c1-25-26-27-39(14)51(74)50-55(78)64-41(16)56(79)66(18)32-47(73)67(19)43(28-33(2)3)54(77)65-48(37(10)11)60(83)68(20)44(29-34(4)5)53(76)62-40(15)52(75)63-42(17)57(80)69(21)45(30-35(6)7)58(81)70(22)46(31-36(8)9)59(82)71(23)49(38(12)13)61(84)72(50)24/h25-26,33-46,48-51,74H,27-32H2,1-24H3,(H,62,76)(H,63,75)(H,64,78)(H,65,77)/b26-25+/t39-,40+,41+,42-,43+,44+,45+,46+,48+,49+,50+,51-/m1/s1

HIDE SMILES / InChI

Molecular Formula	C61H109N11O12
Molecular Weight	1188.5847
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	12 / 12
E/Z Centers	1
Optical Activity	UNSPECIFIED

Approval Year

Targets

Primary Target	Pharmacology	Condition	Potency
P-glycoprotein 1 54 Target ID: CHEMBL4302 Sources: https://www.ncbi.nlm.nih.gov/pubmed/12361387	Inhibitor 8297		4.7 µM [IC50]
RANKL-induced TRAP phosphatase activity 1 Target ID: RANKL-induced TRAP phosphatase activity Sources: https://www.ncbi.nlm.nih.gov/pubmed/15207740	Inhibitor 8297

Substance Class	Chemical Created by `admin` on `Sat Dec 16 08:07:46 GMT 2023` Edited by `admin` on `Sat Dec 16 08:07:46 GMT 2023`
Record UNII	8PZQ1RZS5A
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

CYCLOSPORIN B

Common Name

English

CYCLOSPORIN B [MI]

Common Name

English

ALA2-CYCLOSPORINE

Common Name

English

CYCLO(L-ALANYL-D-ALANYL-N-METHYL-L-LEUCYL-N-METHYL-L-LEUCYL-N-METHYL-L-VALYL-(3R,4R,6E)-6,7-DIDEHYDRO-3-HYDROXY-N,4-DIMETHYL-L-2-AMINOOCTANOYL-L-ALANYL-N-METHYLGLYCYL-N-METHYL-L-LEUCYL-L-VALYL-N-METHYL-L-LEUCYL)

Common Name

English

CYCLOSPORIN A, 7-L-ALANINE-

Common Name

English

ANTIBIOTIC-S 7481F2

Code

English

Code System Code Type Description

PUBCHEM

12797522