CID 9906686

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	04f3a0a4-b414-44d3-8efb-f1aa3a07d281
Taxonomy	Benzenoids > Tetralins
IUPAC Name	5,11,18-trihydroxy-13-methoxy-5-methyl-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-2(7),8,12(17),13,15-pentaen-3-one
SMILES (Canonical)	CC1(CC2=C(C(=O)C1)C34C(C5=C(C(C3(O4)C=C2)O)C(=CC=C5)OC)O)O
SMILES (Isomeric)	CC1(CC2=C(C(=O)C1)C34C(C5=C(C(C3(O4)C=C2)O)C(=CC=C5)OC)O)O
InChI	InChI=1S/C20H20O6/c1-18(24)8-10-6-7-19-17(23)14-11(4-3-5-13(14)25-2)16(22)20(19,26-19)15(10)12(21)9-18/h3-7,16-17,22-24H,8-9H2,1-2H3
InChI Key	ORNKBRVXNDDRNV-UHFFFAOYSA-N
Popularity	1 reference in papers

Physical and Chemical Properties

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Molecular Formula	C₂₀H₂₀O₆
Molecular Weight	356.40 g/mol
Exact Mass	356.12598835 g/mol
Topological Polar Surface Area (TPSA)	99.50 Å²
XlogP	-1.10

Synonyms

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5,11,18-Trihydroxy-13-methoxy-5-methyl-19-oxapentacyclo[8.8.1.01,10.02,7.012,17]nonadeca-2(7),8,12(17),13,15-pentaen-3-one

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	97.49%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.98%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.85%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.06%	86.33%
CHEMBL2581	P07339	Cathepsin D	94.99%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.56%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.51%	99.23%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.91%	97.14%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.68%	92.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.62%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.42%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.38%	97.09%
CHEMBL2535	P11166	Glucose transporter	83.15%	98.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.54%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.35%	94.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.10%	93.99%

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.

Salvia absconditiflora

Salvia cilicica

Salvia jaminiana

Salvia multicaulis