Marchantin A

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	6ae2279c-272e-4d20-941b-8c68eb6fdee5
Taxonomy	Lignans, neolignans and related compounds
IUPAC Name	2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3(30),4,6,10(29),11,13,16(21),17,19,24,27-dodecaene-4,5,17-triol
SMILES (Canonical)	C1CC2=C(C(=CC=C2)O)OC3=CC=CC(=C3)CCC4=CC(=C(C(=C4)OC5=CC=C1C=C5)O)O
SMILES (Isomeric)	C1CC2=C(C(=CC=C2)O)OC3=CC=CC(=C3)CCC4=CC(=C(C(=C4)OC5=CC=C1C=C5)O)O
InChI	InChI=1S/C28H24O5/c29-24-6-2-4-21-12-9-18-10-13-22(14-11-18)32-26-17-20(16-25(30)27(26)31)8-7-19-3-1-5-23(15-19)33-28(21)24/h1-6,10-11,13-17,29-31H,7-9,12H2
InChI Key	LLMFFOXSSQHNFR-UHFFFAOYSA-N
Popularity	34 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₈H₂₄O₅
Molecular Weight	440.50 g/mol
Exact Mass	440.16237386 g/mol
Topological Polar Surface Area (TPSA)	79.20 Å²
XlogP	6.40

Synonyms

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CHEBI:6693

CHEMBL2040589

DTXSID101317897

Q27107299

2,15-dioxapentacyclo[22.2.2.13,7.110,14.016,21]triaconta-1(26),3(30),4,6,10(29),11,13,16(21),17,19,24,27-dodecaene-4,5,17-triol

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	99.32%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.32%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.75%	95.56%
CHEMBL3192	Q9BY41	Histone deacetylase 8	91.65%	93.99%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	90.15%	93.40%
CHEMBL3401	O75469	Pregnane X receptor	87.70%	94.73%
CHEMBL2581	P07339	Cathepsin D	86.16%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.41%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.10%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.97%	94.00%
CHEMBL5145	P15056	Serine/threonine-protein kinase B-raf	81.86%	97.90%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.28%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.93%	100.00%

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.

Marchantia paleacea

Marchantia polymorpha

Radula perrottetii

Wiesnerella denudata