Azuleno(4,5-b)furan-2(3H)-one, decahydro-4,8-dihydroxy-3,6,9-tris(methylene)-, (3aR-(3aalpha,4alpha,6aalpha,8beta,9aalpha,9bbeta))-

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

Top

Internal ID	89e31fe1-0c30-4197-86a8-72cfa1889b30
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Guaianolides and derivatives
IUPAC Name	(3aR,4S,6aR,8S,9aR)-4,8-dihydroxy-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
SMILES (Canonical)	C=C1CC(C2C(C3C1CC(C3=C)O)OC(=O)C2=C)O
SMILES (Isomeric)	C=C1C[C@@H]([C@@H]2C([C@@H]3[C@H]1C[C@@H](C3=C)O)OC(=O)C2=C)O
InChI	InChI=1S/C15H18O4/c1-6-4-11(17)13-8(3)15(18)19-14(13)12-7(2)10(16)5-9(6)12/h9-14,16-17H,1-5H2/t9-,10-,11-,12-,13+,14?/m0/s1
InChI Key	VPRPYNVJJXOFKZ-RTHOXKBDSA-N
Popularity	2 references in papers

Physical and Chemical Properties

Top

Molecular Formula	C₁₅H₁₈O₄
Molecular Weight	262.30 g/mol
Exact Mass	262.12050905 g/mol
Topological Polar Surface Area (TPSA)	66.80 Å²
XlogP	0.30

Synonyms

Top

Deacylcynaropicrin

Azuleno(4,5-b)furan-2(3H)-one, decahydro-4,8-dihydroxy-3,6,9-tris(methylene)-, (3aR-(3aalpha,4alpha,6aalpha,8beta,9aalpha,9bbeta))-

(3aR,4S,6aR,8S,9aR)-4,8-Dihydroxy-3,6,9-trimethylenedecahydroazuleno[4,5-b]furan-2(9bH)-one

DTXSID40185461

(3aR,4S,6aR,8S,9aR)-4,8-dihydroxy-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one

2D Structure

Top

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Top

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.54%	91.11%
CHEMBL308	P06493	Cyclin-dependent kinase 1	91.01%	91.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.71%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.42%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.21%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.99%	99.23%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	84.78%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.85%	89.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.18%	93.03%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.32%	95.89%

Plants that contains it

Top

Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Centaurea collina

Centaurea scoparia

Cheirolophus canariensis

Cheirolophus mauritanicus

Cousinia canescens

Cyclolepis genistoides

Distephanus glutinosus