11b,13-Dihydrolactucopicrin

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

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Details

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Internal ID	693a58d2-3318-49b4-b604-78757aba74f2
Taxonomy	Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids
IUPAC Name	[9-(hydroxymethyl)-3,6-dimethyl-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-(4-hydroxyphenyl)acetate
SMILES (Canonical)	CC1C2C(CC(=C3C(C2OC1=O)C(=CC3=O)CO)C)OC(=O)CC4=CC=C(C=C4)O
SMILES (Isomeric)	CC1C2C(CC(=C3C(C2OC1=O)C(=CC3=O)CO)C)OC(=O)CC4=CC=C(C=C4)O
InChI	InChI=1S/C23H24O7/c1-11-7-17(29-18(27)8-13-3-5-15(25)6-4-13)20-12(2)23(28)30-22(20)21-14(10-24)9-16(26)19(11)21/h3-6,9,12,17,20-22,24-25H,7-8,10H2,1-2H3
InChI Key	ICJJPTZLMALYBH-UHFFFAOYSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₃H₂₄O₇
Molecular Weight	412.40 g/mol
Exact Mass	412.15220310 g/mol
Topological Polar Surface Area (TPSA)	110.00 Å²
XlogP	1.20

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
CHEMBL2581	P07339	Cathepsin D	95.38%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.94%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.53%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.18%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.34%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.53%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.27%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.22%	94.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.68%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.67%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.48%	99.17%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	82.44%	93.65%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.42%	95.89%

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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