Lactupicrin

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	cb395b9e-d961-4e3d-bf79-b42f5804de35
Taxonomy	Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids
IUPAC Name	[(3aR,4S,9aS,9bR)-9-(hydroxymethyl)-6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-(4-hydroxyphenyl)acetate
SMILES (Canonical)	CC1=C2C(C3C(C(C1)OC(=O)CC4=CC=C(C=C4)O)C(=C)C(=O)O3)C(=CC2=O)CO
SMILES (Isomeric)	CC1=C2[C@@H]([C@@H]3[C@@H]([C@H](C1)OC(=O)CC4=CC=C(C=C4)O)C(=C)C(=O)O3)C(=CC2=O)CO
InChI	InChI=1S/C23H22O7/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/h3-6,9,17,20-22,24-25H,2,7-8,10H2,1H3/t17-,20+,21-,22-/m0/s1
InChI Key	UMVSOHBRAQTGQI-XGARDCMYSA-N
Popularity	17 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₃H₂₂O₇
Molecular Weight	410.40 g/mol
Exact Mass	410.13655304 g/mol
Topological Polar Surface Area (TPSA)	110.00 Å²
XlogP	1.10

Synonyms

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Lactucopicrin

65725-11-3

Lactopicrin

[(3aR,4S,9aS,9bR)-9-(hydroxymethyl)-6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-(4-hydroxyphenyl)acetate

Benzeneacetic acid, 4-hydroxy-, 2,3,3a,4,5,7,9a,9b-octahydro-9-(hydroxymethyl)-6-methyl-3-methylene-2,7-dioxoazuleno(4,5-b)furan-4-yl ester, (3aR-(3aalpha,4alpha,9aalpha,9bbeta))-

C09490

MEGxp0_000597

ACon1_000375

CHEBI:6360

SCHEMBL14215977

There are more than 10 synonyms. If you wish to see them all click here.

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.48%	94.45%
CHEMBL2581	P07339	Cathepsin D	95.09%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.45%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.83%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.05%	94.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.81%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.13%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.11%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.79%	95.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.52%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.51%	96.09%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	80.48%	96.37%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.26%	95.89%
CHEMBL2996	Q05655	Protein kinase C delta	80.25%	97.79%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.13%	99.17%

Plants that contains it

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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.

Aframomum alboviolaceum

Agathosma scaberula

Balanophora harlandii

Callitris drummondii

Capuronianthus mahafalensis

Cardiospermum grandiflorum