PALBINONE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C22H30O4
Molecular Weight	358.4712
Optical Activity	UNSPECIFIED
Defined Stereocenters	6 / 6
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

[H][C@@]12CC[C@]3(C)[C@]([H])(C=CC4=C(O)C(=O)C(=O)[C@@]34C)[C@@]1(C)CC[C@H](O)C2(C)C

InChI

InChIKey=KIAKLFLISZCITK-PPAUHQMUSA-N

InChI=1S/C22H30O4/c1-19(2)13-8-11-21(4)14(20(13,3)10-9-15(19)23)7-6-12-16(24)17(25)18(26)22(12,21)5/h6-7,13-15,23-24H,8-11H2,1-5H3/t13-,14+,15-,20-,21+,22-/m0/s1

HIDE SMILES / InChI

Molecular Formula	C22H30O4
Molecular Weight	358.4712
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	6 / 6
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 10:01:05 GMT 2023` Edited by `admin` on `Sat Dec 16 10:01:05 GMT 2023`
Record UNII	TXG6F287LT
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

PALBINONE

Common Name

English

(3.BETA.,5.ALPHA.)-3,17-DIHYDROXY-4,4,8,14-TETRAMETHYL-18-NORANDROSTA-11,13(17)-DIENE-15,16-DIONE

Systematic Name

English

(-)-PALBINONE

Common Name

English

18-NORANDROSTA-11,13(17)-DIENE-15,16-DIONE, 3,17-DIHYDROXY-4,4,8,14-TETRAMETHYL-, (3.BETA.,5.ALPHA.)-

Systematic Name

English

(3S,5R,8R,9R,10S,14S)-3,17-DIHYDROXY-4,4,8,10,14-PENTAMETHYL-2,3,5,6,7,9-HEXAHYDRO-1H-CYCLOPENTA(A)PHENANTHRENE-15,16-DIONE

Systematic Name

English

Code System Code Type Description

FDA UNII

TXG6F287LT

Created by admin on Sat Dec 16 10:01:05 GMT 2023 , Edited by admin on Sat Dec 16 10:01:05 GMT 2023

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CAS

139954-00-0

Created by admin on Sat Dec 16 10:01:05 GMT 2023 , Edited by admin on Sat Dec 16 10:01:05 GMT 2023

PRIMARY

EPA CompTox

DTXSID40930675

Created by admin on Sat Dec 16 10:01:05 GMT 2023 , Edited by admin on Sat Dec 16 10:01:05 GMT 2023

PRIMARY

PUBCHEM

9841735

Created by admin on Sat Dec 16 10:01:05 GMT 2023 , Edited by admin on Sat Dec 16 10:01:05 GMT 2023

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Related Record Type Details


					3Z3866YW6P

PAEONIA LACTIFLORA ROOT

PARENT -> CONSTITUENT ALWAYS PRESENT

Comments:

Palbinone possessed weak inhibitory activity against BT 483 cells with an IC50 value of 75.91 +/- 4.59 uM.

Amount: