1beta,10beta-Epoxy-6beta-isobutyryloxy-9-oxofuranoeremophilane

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	01974a96-fb2e-4812-b34d-c9f3cd9844fb
Taxonomy	Organoheterocyclic compounds > Naphthofurans
IUPAC Name	(6,9,10-trimethyl-2-oxo-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradeca-3(7),5-dien-8-yl) 2-methylpropanoate
SMILES (Canonical)	CC1CCC2C3(C1(C(C4=C(C3=O)OC=C4C)OC(=O)C(C)C)C)O2
SMILES (Isomeric)	CC1CCC2C3(C1(C(C4=C(C3=O)OC=C4C)OC(=O)C(C)C)C)O2
InChI	InChI=1S/C19H24O5/c1-9(2)17(21)23-16-13-10(3)8-22-14(13)15(20)19-12(24-19)7-6-11(4)18(16,19)5/h8-9,11-12,16H,6-7H2,1-5H3
InChI Key	WNPQEVZAOIQRLM-UHFFFAOYSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₉H₂₄O₅
Molecular Weight	332.40 g/mol
Exact Mass	332.16237386 g/mol
Topological Polar Surface Area (TPSA)	69.00 Å²
XlogP	3.50

Synonyms

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There are no found synonyms.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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

Targets

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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	96.92%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.49%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.46%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.24%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.75%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.42%	96.09%
CHEMBL2581	P07339	Cathepsin D	85.59%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	84.94%	91.19%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.83%	92.62%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.52%	99.23%
CHEMBL1937	Q92769	Histone deacetylase 2	82.33%	94.75%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.26%	94.80%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.30%	94.00%
CHEMBL5255	O00206	Toll-like receptor 4	81.18%	92.50%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.35%	96.21%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.01%	94.45%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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