TUSSILAGONE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C23H34O5
Molecular Weight	390.5131
Optical Activity	UNSPECIFIED
Defined Stereocenters	6 / 6
E/Z Centers	1
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

[H][C@@]12CC(=O)[C@]([H])([C@@H](C)OC(C)=O)[C@@]1([H])[C@@H](C[C@@H](OC(=O)\C=C(/C)CC)C2=C)C(C)C

InChI

InChIKey=CFUPNMDNSQIWBB-UUVDBSHOSA-N

InChI=1S/C23H34O5/c1-8-13(4)9-21(26)28-20-11-17(12(2)3)23-18(14(20)5)10-19(25)22(23)15(6)27-16(7)24/h9,12,15,17-18,20,22-23H,5,8,10-11H2,1-4,6-7H3/b13-9+/t15-,17+,18+,20-,22+,23+/m1/s1

HIDE SMILES / InChI

Molecular Formula	C23H34O5
Molecular Weight	390.5131
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	5 / 6
E/Z Centers	1
Optical Activity	UNSPECIFIED

Approval Year

Targets

Primary Target	Pharmacology	Condition	Potency
inflammatory response 47 Target ID: GO:0006954 Sources: https://www.ncbi.nlm.nih.gov/pubmed/25091622 \| https://www.ncbi.nlm.nih.gov/pubmed/19800419	Inhibitor 8297
VEGFR2 signal pathway 1 Target ID: VEGFR2 signal pathway Sources: https://www.ncbi.nlm.nih.gov/pubmed/31333473	Inhibitor 8297
Catenin beta-1 3 Target ID: P35222 Gene ID: 1499.0 Gene Symbol: CTNNB1 Target Organism: Homo sapiens (Human) Sources: https://www.ncbi.nlm.nih.gov/pubmed/24269588	Inhibitor 8297

PubMed

Title	Date	PubMed
The anti-inflammatory effect of tussilagone, from Tussilago farfara, is mediated by the induction of heme oxygenase-1 in murine macrophages.	2009 Dec	19800419
Pharmacokinetics and tissue distribution study of bisabolangelone from Angelicae Pubescentis Radix in rat using LC-MS/MS.	2019 Mar	30414211

Substance Class	Chemical Created by `admin` on `Sat Dec 16 08:45:04 UTC 2023` Edited by `admin` on `Sat Dec 16 08:45:04 UTC 2023`
Record UNII	95N0GBB2SX
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

TUSSILAGONE

Common Name

English

2-PENTENOIC ACID, 3-METHYL-, 1-(1-(ACETYLOXY)ETHYL)OCTAHYDRO-4-METHYLENE-7-(1-METHYLETHYL)-2-OXO-1H-INDEN-5-YL ESTER, (1S-(1.ALPHA.(S*),3A.BETA.,5.BETA.(E),7.ALPHA.,7A.ALPHA.))-

Common Name

English

2-PENTENOIC ACID, 3-METHYL-, (1S,3AR,5R,7S,7AS)-1-((1R)-1-(ACETYLOXY)ETHYL)OCTAHYDRO-4-METHYLENE-7-(1-METHYLETHYL)-2-OXO-1H-INDEN-5-YL ESTER, (2E)-

Systematic Name

English

L-652469

Code

English

Code System Code Type Description

FDA UNII

95N0GBB2SX

Created by admin on Sat Dec 16 08:45:05 UTC 2023 , Edited by admin on Sat Dec 16 08:45:05 UTC 2023

PRIMARY

CAS

104012-37-5

Created by admin on Sat Dec 16 08:45:05 UTC 2023 , Edited by admin on Sat Dec 16 08:45:05 UTC 2023

PRIMARY

EPA CompTox

DTXSID801318139

Created by admin on Sat Dec 16 08:45:05 UTC 2023 , Edited by admin on Sat Dec 16 08:45:05 UTC 2023

PRIMARY

PUBCHEM

13919185

Created by admin on Sat Dec 16 08:45:05 UTC 2023 , Edited by admin on Sat Dec 16 08:45:05 UTC 2023

PRIMARY

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